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/AFB1_aptamer-84884727/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/AFB1_aptamer-84884727/inputs/seq.fa: 1 curr_seq: _GUUGGGCACGUGUUGUCUCUCUGUGUCUCGUGCCCUUCGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUUGGGCACGUGUUGUCUCUCUGUGUCUCGUGCCCUUCGC 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 40 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: 205 n_atoms_counter: 205 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...(((((((..................)))))))....._ nucl1: 9, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 8, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 7, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 6, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 5, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 4, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 3, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 34 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 40.000000 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/AFB1_aptamer-84884727/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/AFB1_aptamer-84884727/inputs/seq.fa: 1 curr_seq: _GUUGGGCACGUGUUGUCUCUCUGUGUCUCGUGCCCUUCGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUUGGGCACGUGUUGUCUCUCUGUGUCUCGUGCCCUUCGC 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 40 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: 205 n_atoms_counter: 205 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...(((((((..................)))))))....._ nucl1: 9, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 8, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 7, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 6, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 5, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 4, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 3, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 34 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 40.000000 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/AFB1_aptamer-84884727/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/AFB1_aptamer-84884727/inputs/seq.fa: 1 curr_seq: _GUUGGGCACGUGUUGUCUCUCUGUGUCUCGUGCCCUUCGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUUGGGCACGUGUUGUCUCUCUGUGUCUCGUGCCCUUCGC 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 40 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: 205 n_atoms_counter: 205 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...(((((((..................)))))))....._ nucl1: 9, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 8, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 7, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 6, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 5, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 4, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 3, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 34 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 40.000000 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/AFB1_aptamer-84884727/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/AFB1_aptamer-84884727/inputs/seq.fa: 1 curr_seq: _GUUGGGCACGUGUUGUCUCUCUGUGUCUCGUGCCCUUCGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUUGGGCACGUGUUGUCUCUCUGUGUCUCGUGCCCUUCGC 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 40 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: 205 n_atoms_counter: 205 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...(((((((..................)))))))....._ nucl1: 9, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 8, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 7, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 6, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 5, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 4, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 3, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 34 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 40.000000 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/AFB1_aptamer-84884727/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/AFB1_aptamer-84884727/inputs/seq.fa: 1 curr_seq: _GUUGGGCACGUGUUGUCUCUCUGUGUCUCGUGCCCUUCGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUUGGGCACGUGUUGUCUCUCUGUGUCUCGUGCCCUUCGC 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 40 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: 205 n_atoms_counter: 205 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...(((((((..................)))))))....._ nucl1: 9, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 8, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 7, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 6, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 5, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 4, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 3, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 34 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 40.000000 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/AFB1_aptamer-84884727/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/AFB1_aptamer-84884727/inputs/seq.fa: 1 curr_seq: _GUUGGGCACGUGUUGUCUCUCUGUGUCUCGUGCCCUUCGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUUGGGCACGUGUUGUCUCUCUGUGUCUCGUGCCCUUCGC 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 40 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: 205 n_atoms_counter: 205 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...(((((((..................)))))))....._ nucl1: 9, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 8, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 7, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 6, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 5, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 4, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 3, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 34 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 40.000000 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/AFB1_aptamer-84884727/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/AFB1_aptamer-84884727/inputs/seq.fa: 1 curr_seq: _GUUGGGCACGUGUUGUCUCUCUGUGUCUCGUGCCCUUCGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUUGGGCACGUGUUGUCUCUCUGUGUCUCGUGCCCUUCGC 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 40 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: 205 n_atoms_counter: 205 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...(((((((..................)))))))....._ nucl1: 9, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 8, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 7, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 6, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 5, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 4, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 3, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 34 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 40.000000 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/AFB1_aptamer-84884727/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/AFB1_aptamer-84884727/inputs/seq.fa: 1 curr_seq: _GUUGGGCACGUGUUGUCUCUCUGUGUCUCGUGCCCUUCGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUUGGGCACGUGUUGUCUCUCUGUGUCUCGUGCCCUUCGC 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 40 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: 205 n_atoms_counter: 205 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...(((((((..................)))))))....._ nucl1: 9, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 8, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 7, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 6, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 5, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 4, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 3, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 34 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 40.000000 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/AFB1_aptamer-84884727/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/AFB1_aptamer-84884727/inputs/seq.fa: 1 curr_seq: _GUUGGGCACGUGUUGUCUCUCUGUGUCUCGUGCCCUUCGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUUGGGCACGUGUUGUCUCUCUGUGUCUCGUGCCCUUCGC 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 40 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: 205 n_atoms_counter: 205 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...(((((((..................)))))))....._ nucl1: 9, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 8, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 7, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 6, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 5, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 4, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 3, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 34 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 40.000000 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/AFB1_aptamer-84884727/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/AFB1_aptamer-84884727/inputs/seq.fa: 1 curr_seq: _GUUGGGCACGUGUUGUCUCUCUGUGUCUCGUGCCCUUCGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUUGGGCACGUGUUGUCUCUCUGUGUCUCGUGCCCUUCGC 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 40 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: 205 n_atoms_counter: 205 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...(((((((..................)))))))....._ nucl1: 9, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 8, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 7, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 6, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 5, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 4, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 3, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 34 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 40.000000 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: 170.007459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 170.007459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.357328 (E_RNA) where: Base-Base interactions energy: -4.312 where: short stacking energy: -4.312 Base-Backbone interact. energy: -0.000 local terms energy: -156.045542 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 330.365 (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: 1 Temperature: 0.950000 Total energy: 170.007459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 170.007459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.357328 (E_RNA) where: Base-Base interactions energy: -4.312 where: short stacking energy: -4.312 Base-Backbone interact. energy: -0.000 local terms energy: -156.045542 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 330.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 170.007459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 170.007459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.357328 (E_RNA) where: Base-Base interactions energy: -4.312 where: short stacking energy: -4.312 Base-Backbone interact. energy: -0.000 local terms energy: -156.045542 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 330.365 (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: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 170.007459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 170.007459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.357328 (E_RNA) where: Base-Base interactions energy: -4.312 where: short stacking energy: -4.312 Base-Backbone interact. energy: -0.000 local terms energy: -156.045542 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 330.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 170.007459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 170.007459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.357328 (E_RNA) where: Base-Base interactions energy: -4.312 where: short stacking energy: -4.312 Base-Backbone interact. energy: -0.000 local terms energy: -156.045542 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 330.365 (S_DIST_RNA) chem. 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: 170.007459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 170.007459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.357328 (E_RNA) where: Base-Base interactions energy: -4.312 where: short stacking energy: -4.312 Base-Backbone interact. energy: -0.000 local terms energy: -156.045542 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 330.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 170.007459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 170.007459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.357328 (E_RNA) where: Base-Base interactions energy: -4.312 where: short stacking energy: -4.312 Base-Backbone interact. energy: -0.000 local terms energy: -156.045542 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 330.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 170.007459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 170.007459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.357328 (E_RNA) where: Base-Base interactions energy: -4.312 where: short stacking energy: -4.312 Base-Backbone interact. energy: -0.000 local terms energy: -156.045542 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 330.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 170.007459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 170.007459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.357328 (E_RNA) where: Base-Base interactions energy: -4.312 where: short stacking energy: -4.312 Base-Backbone interact. energy: -0.000 local terms energy: -156.045542 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 330.365 (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: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 170.007459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 170.007459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.357328 (E_RNA) where: Base-Base interactions energy: -4.312 where: short stacking energy: -4.312 Base-Backbone interact. energy: -0.000 local terms energy: -156.045542 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 330.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -242.989011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.989011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.236861 (E_RNA) where: Base-Base interactions energy: -139.497 where: short stacking energy: -50.265 Base-Backbone interact. energy: -0.372 local terms energy: -106.367410 where: bonds (distance) C4'-P energy: -20.961 bonds (distance) P-C4' energy: -31.394 flat angles C4'-P-C4' energy: -25.991 flat angles P-C4'-P energy: -18.220 tors. eta vs tors. theta energy: -9.801 Dist. restrs. and SS energy: 3.248 (S_DIST_RNA) chem. 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: -336.146112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.146112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.274181 (E_RNA) where: Base-Base interactions energy: -213.759 where: short stacking energy: -108.731 Base-Backbone interact. energy: -0.004 local terms energy: -124.510931 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -27.910 flat angles C4'-P-C4' energy: -27.931 flat angles P-C4'-P energy: -15.011 tors. eta vs tors. theta energy: -28.791 Dist. restrs. and SS energy: 2.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -264.805083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.805083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.948230 (E_RNA) where: Base-Base interactions energy: -151.975 where: short stacking energy: -73.982 Base-Backbone interact. energy: -0.232 local terms energy: -114.741112 where: bonds (distance) C4'-P energy: -28.662 bonds (distance) P-C4' energy: -25.257 flat angles C4'-P-C4' energy: -26.649 flat angles P-C4'-P energy: -16.723 tors. eta vs tors. theta energy: -17.451 Dist. restrs. and SS energy: 2.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -354.399662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.399662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.520630 (E_RNA) where: Base-Base interactions energy: -224.500 where: short stacking energy: -110.338 Base-Backbone interact. energy: -0.190 local terms energy: -129.830678 where: bonds (distance) C4'-P energy: -25.446 bonds (distance) P-C4' energy: -30.431 flat angles C4'-P-C4' energy: -26.778 flat angles P-C4'-P energy: -15.151 tors. eta vs tors. theta energy: -32.024 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -281.951425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.951425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.128958 (E_RNA) where: Base-Base interactions energy: -191.421 where: short stacking energy: -90.131 Base-Backbone interact. energy: 1.203 local terms energy: -91.910581 where: bonds (distance) C4'-P energy: -19.773 bonds (distance) P-C4' energy: -25.502 flat angles C4'-P-C4' energy: -18.519 flat angles P-C4'-P energy: -12.431 tors. eta vs tors. theta energy: -15.686 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -310.680088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.680088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.986542 (E_RNA) where: Base-Base interactions energy: -197.842 where: short stacking energy: -98.651 Base-Backbone interact. energy: -0.260 local terms energy: -112.884843 where: bonds (distance) C4'-P energy: -23.207 bonds (distance) P-C4' energy: -25.356 flat angles C4'-P-C4' energy: -25.713 flat angles P-C4'-P energy: -13.804 tors. eta vs tors. theta energy: -24.805 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -286.236607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.236607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.529826 (E_RNA) where: Base-Base interactions energy: -188.761 where: short stacking energy: -80.077 Base-Backbone interact. energy: -0.274 local terms energy: -97.494383 where: bonds (distance) C4'-P energy: -18.772 bonds (distance) P-C4' energy: -22.729 flat angles C4'-P-C4' energy: -22.083 flat angles P-C4'-P energy: -18.900 tors. eta vs tors. theta energy: -15.011 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -170.413182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.413182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.436648 (E_RNA) where: Base-Base interactions energy: -89.092 where: short stacking energy: -50.370 Base-Backbone interact. energy: -0.454 local terms energy: -87.890645 where: bonds (distance) C4'-P energy: -20.486 bonds (distance) P-C4' energy: -21.287 flat angles C4'-P-C4' energy: -23.870 flat angles P-C4'-P energy: -11.116 tors. eta vs tors. theta energy: -11.133 Dist. restrs. and SS energy: 7.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -167.727489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.727489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.953930 (E_RNA) where: Base-Base interactions energy: -95.031 where: short stacking energy: -41.386 Base-Backbone interact. energy: 1.225 local terms energy: -83.148556 where: bonds (distance) C4'-P energy: -27.714 bonds (distance) P-C4' energy: -17.390 flat angles C4'-P-C4' energy: -21.184 flat angles P-C4'-P energy: -12.749 tors. eta vs tors. theta energy: -4.111 Dist. restrs. and SS energy: 9.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -157.264795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.264795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.957430 (E_RNA) where: Base-Base interactions energy: -79.395 where: short stacking energy: -37.153 Base-Backbone interact. energy: 0.532 local terms energy: -88.094253 where: bonds (distance) C4'-P energy: -24.979 bonds (distance) P-C4' energy: -26.864 flat angles C4'-P-C4' energy: -16.645 flat angles P-C4'-P energy: -16.905 tors. eta vs tors. theta energy: -2.701 Dist. restrs. and SS energy: 9.693 (S_DIST_RNA) chem. 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: -274.088030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.088030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.641581 (E_RNA) where: Base-Base interactions energy: -170.463 where: short stacking energy: -75.144 Base-Backbone interact. energy: 0.083 local terms energy: -108.261263 where: bonds (distance) C4'-P energy: -25.882 bonds (distance) P-C4' energy: -28.335 flat angles C4'-P-C4' energy: -31.704 flat angles P-C4'-P energy: -8.340 tors. eta vs tors. theta energy: -14.001 Dist. restrs. and SS energy: 4.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -373.983249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.983249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.225752 (E_RNA) where: Base-Base interactions energy: -241.844 where: short stacking energy: -121.610 Base-Backbone interact. energy: -0.218 local terms energy: -132.163756 where: bonds (distance) C4'-P energy: -27.091 bonds (distance) P-C4' energy: -28.693 flat angles C4'-P-C4' energy: -24.324 flat angles P-C4'-P energy: -20.221 tors. eta vs tors. theta energy: -31.835 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -342.523670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.523670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.469467 (E_RNA) where: Base-Base interactions energy: -233.574 where: short stacking energy: -107.711 Base-Backbone interact. energy: 0.618 local terms energy: -111.513364 where: bonds (distance) C4'-P energy: -23.517 bonds (distance) P-C4' energy: -25.849 flat angles C4'-P-C4' energy: -25.063 flat angles P-C4'-P energy: -16.505 tors. eta vs tors. theta energy: -20.579 Dist. restrs. and SS energy: 1.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -353.325885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.325885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.408961 (E_RNA) where: Base-Base interactions energy: -238.888 where: short stacking energy: -103.070 Base-Backbone interact. energy: -0.722 local terms energy: -113.799592 where: bonds (distance) C4'-P energy: -22.528 bonds (distance) P-C4' energy: -24.050 flat angles C4'-P-C4' energy: -23.387 flat angles P-C4'-P energy: -16.441 tors. eta vs tors. theta energy: -27.394 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: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -371.030204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.030204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.135835 (E_RNA) where: Base-Base interactions energy: -236.144 where: short stacking energy: -122.842 Base-Backbone interact. energy: 0.113 local terms energy: -135.105225 where: bonds (distance) C4'-P energy: -22.884 bonds (distance) P-C4' energy: -29.909 flat angles C4'-P-C4' energy: -29.073 flat angles P-C4'-P energy: -18.285 tors. eta vs tors. theta energy: -34.953 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: 3 Temperature: 1.150000 Total energy: -374.125898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.125898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.134803 (E_RNA) where: Base-Base interactions energy: -247.204 where: short stacking energy: -120.514 Base-Backbone interact. energy: -0.315 local terms energy: -126.615302 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -26.905 flat angles C4'-P-C4' energy: -27.435 flat angles P-C4'-P energy: -16.732 tors. eta vs tors. theta energy: -30.584 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: 3 Temperature: 1.200000 Total energy: -306.143495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.143495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.143495 (E_RNA) where: Base-Base interactions energy: -209.813 where: short stacking energy: -89.816 Base-Backbone interact. energy: -0.472 local terms energy: -95.858372 where: bonds (distance) C4'-P energy: -20.893 bonds (distance) P-C4' energy: -20.939 flat angles C4'-P-C4' energy: -30.570 flat angles P-C4'-P energy: -6.253 tors. eta vs tors. theta energy: -17.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -214.260810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.260810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.573967 (E_RNA) where: Base-Base interactions energy: -134.921 where: short stacking energy: -63.952 Base-Backbone interact. energy: -0.312 local terms energy: -86.341261 where: bonds (distance) C4'-P energy: -16.392 bonds (distance) P-C4' energy: -23.265 flat angles C4'-P-C4' energy: -24.709 flat angles P-C4'-P energy: -14.279 tors. eta vs tors. theta energy: -7.695 Dist. restrs. and SS energy: 7.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -186.080141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.080141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.590474 (E_RNA) where: Base-Base interactions energy: -91.444 where: short stacking energy: -49.966 Base-Backbone interact. energy: -0.089 local terms energy: -102.057322 where: bonds (distance) C4'-P energy: -23.050 bonds (distance) P-C4' energy: -25.342 flat angles C4'-P-C4' energy: -20.139 flat angles P-C4'-P energy: -19.552 tors. eta vs tors. theta energy: -13.974 Dist. restrs. and SS energy: 7.510 (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: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -158.562413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.562413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.456143 (E_RNA) where: Base-Base interactions energy: -80.961 where: short stacking energy: -47.640 Base-Backbone interact. energy: -1.665 local terms energy: -86.829444 where: bonds (distance) C4'-P energy: -23.708 bonds (distance) P-C4' energy: -30.797 flat angles C4'-P-C4' energy: -18.121 flat angles P-C4'-P energy: -13.171 tors. eta vs tors. theta energy: -1.033 Dist. restrs. and SS energy: 10.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -393.432808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.432808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.508268 (E_RNA) where: Base-Base interactions energy: -250.022 where: short stacking energy: -135.842 Base-Backbone interact. energy: -0.262 local terms energy: -143.224494 where: bonds (distance) C4'-P energy: -28.773 bonds (distance) P-C4' energy: -29.823 flat angles C4'-P-C4' energy: -28.781 flat angles P-C4'-P energy: -21.242 tors. eta vs tors. theta energy: -34.605 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -278.289594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.289594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.275362 (E_RNA) where: Base-Base interactions energy: -163.048 where: short stacking energy: -94.412 Base-Backbone interact. energy: -0.756 local terms energy: -120.471124 where: bonds (distance) C4'-P energy: -24.213 bonds (distance) P-C4' energy: -28.608 flat angles C4'-P-C4' energy: -29.528 flat angles P-C4'-P energy: -18.933 tors. eta vs tors. theta energy: -19.189 Dist. restrs. and SS energy: 5.986 (S_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: -373.987033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.987033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.073640 (E_RNA) where: Base-Base interactions energy: -240.907 where: short stacking energy: -124.223 Base-Backbone interact. energy: 0.191 local terms energy: -133.357603 where: bonds (distance) C4'-P energy: -27.809 bonds (distance) P-C4' energy: -27.251 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -17.038 tors. eta vs tors. theta energy: -30.606 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: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -374.300349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.300349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.400642 (E_RNA) where: Base-Base interactions energy: -245.687 where: short stacking energy: -120.550 Base-Backbone interact. energy: -0.498 local terms energy: -130.216021 where: bonds (distance) C4'-P energy: -21.653 bonds (distance) P-C4' energy: -25.770 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -29.577 Dist. restrs. and SS energy: 2.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -390.277775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.277775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.384635 (E_RNA) where: Base-Base interactions energy: -261.123 where: short stacking energy: -121.476 Base-Backbone interact. energy: -0.329 local terms energy: -128.931942 where: bonds (distance) C4'-P energy: -28.069 bonds (distance) P-C4' energy: -23.942 flat angles C4'-P-C4' energy: -27.454 flat angles P-C4'-P energy: -16.173 tors. eta vs tors. theta energy: -33.294 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -357.580996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.580996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.624675 (E_RNA) where: Base-Base interactions energy: -233.020 where: short stacking energy: -110.494 Base-Backbone interact. energy: -0.005 local terms energy: -124.599308 where: bonds (distance) C4'-P energy: -21.989 bonds (distance) P-C4' energy: -23.760 flat angles C4'-P-C4' energy: -26.662 flat angles P-C4'-P energy: -21.675 tors. eta vs tors. theta energy: -30.513 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: 7 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -325.178902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.178902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.336307 (E_RNA) where: Base-Base interactions energy: -214.647 where: short stacking energy: -91.852 Base-Backbone interact. energy: -0.225 local terms energy: -110.463745 where: bonds (distance) C4'-P energy: -17.655 bonds (distance) P-C4' energy: -26.450 flat angles C4'-P-C4' energy: -25.797 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -20.328 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: 9 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -223.653913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.653913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.613048 (E_RNA) where: Base-Base interactions energy: -138.324 where: short stacking energy: -77.255 Base-Backbone interact. energy: 1.318 local terms energy: -88.606739 where: bonds (distance) C4'-P energy: -21.198 bonds (distance) P-C4' energy: -20.103 flat angles C4'-P-C4' energy: -18.128 flat angles P-C4'-P energy: -17.037 tors. eta vs tors. theta energy: -12.141 Dist. restrs. and SS energy: 1.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -166.112452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.112452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.496282 (E_RNA) where: Base-Base interactions energy: -84.405 where: short stacking energy: -45.187 Base-Backbone interact. energy: -0.888 local terms energy: -87.203077 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -19.021 flat angles C4'-P-C4' energy: -25.029 flat angles P-C4'-P energy: -17.332 tors. eta vs tors. theta energy: -1.842 Dist. restrs. and SS energy: 6.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -167.361084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.361084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.444655 (E_RNA) where: Base-Base interactions energy: -87.246 where: short stacking energy: -46.418 Base-Backbone interact. energy: -0.411 local terms energy: -91.787812 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -25.990 flat angles C4'-P-C4' energy: -18.990 flat angles P-C4'-P energy: -16.687 tors. eta vs tors. theta energy: -5.506 Dist. restrs. and SS energy: 12.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -420.273329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.273329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.344233 (E_RNA) where: Base-Base interactions energy: -272.705 where: short stacking energy: -131.297 Base-Backbone interact. energy: -0.202 local terms energy: -147.437440 where: bonds (distance) C4'-P energy: -29.251 bonds (distance) P-C4' energy: -30.658 flat angles C4'-P-C4' energy: -28.924 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -37.851 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -384.808401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.808401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.975016 (E_RNA) where: Base-Base interactions energy: -264.093 where: short stacking energy: -125.372 Base-Backbone interact. energy: -0.289 local terms energy: -120.592772 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -27.083 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -13.979 tors. eta vs tors. theta energy: -25.620 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: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -265.049826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.049826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.882011 (E_RNA) where: Base-Base interactions energy: -168.626 where: short stacking energy: -94.258 Base-Backbone interact. energy: 0.323 local terms energy: -99.578484 where: bonds (distance) C4'-P energy: -19.224 bonds (distance) P-C4' energy: -24.356 flat angles C4'-P-C4' energy: -27.672 flat angles P-C4'-P energy: -11.593 tors. eta vs tors. theta energy: -16.734 Dist. restrs. and SS energy: 2.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -403.021256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.021256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.209285 (E_RNA) where: Base-Base interactions energy: -268.242 where: short stacking energy: -126.973 Base-Backbone interact. energy: -0.369 local terms energy: -134.598496 where: bonds (distance) C4'-P energy: -24.356 bonds (distance) P-C4' energy: -26.370 flat angles C4'-P-C4' energy: -27.881 flat angles P-C4'-P energy: -20.236 tors. eta vs tors. theta energy: -35.756 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -358.347606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.347606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.347606 (E_RNA) where: Base-Base interactions energy: -238.626 where: short stacking energy: -106.331 Base-Backbone interact. energy: -0.122 local terms energy: -119.599637 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -23.539 flat angles C4'-P-C4' energy: -24.762 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -25.840 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -345.658673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.658673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.944071 (E_RNA) where: Base-Base interactions energy: -243.960 where: short stacking energy: -108.566 Base-Backbone interact. energy: -0.208 local terms energy: -101.775874 where: bonds (distance) C4'-P energy: -11.772 bonds (distance) P-C4' energy: -21.597 flat angles C4'-P-C4' energy: -29.854 flat angles P-C4'-P energy: -14.786 tors. eta vs tors. theta energy: -23.767 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: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -353.969933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.969933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.969933 (E_RNA) where: Base-Base interactions energy: -230.197 where: short stacking energy: -111.700 Base-Backbone interact. energy: -0.661 local terms energy: -123.111418 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -30.392 flat angles C4'-P-C4' energy: -24.122 flat angles P-C4'-P energy: -16.852 tors. eta vs tors. theta energy: -27.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -283.363263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.363263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.454815 (E_RNA) where: Base-Base interactions energy: -178.010 where: short stacking energy: -81.190 Base-Backbone interact. energy: -0.454 local terms energy: -104.990522 where: bonds (distance) C4'-P energy: -22.602 bonds (distance) P-C4' energy: -24.587 flat angles C4'-P-C4' energy: -19.222 flat angles P-C4'-P energy: -18.681 tors. eta vs tors. theta energy: -19.898 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: 10 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -198.749361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.749361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.500245 (E_RNA) where: Base-Base interactions energy: -119.607 where: short stacking energy: -48.598 Base-Backbone interact. energy: -0.283 local terms energy: -82.610724 where: bonds (distance) C4'-P energy: -21.056 bonds (distance) P-C4' energy: -26.616 flat angles C4'-P-C4' energy: -20.088 flat angles P-C4'-P energy: -6.315 tors. eta vs tors. theta energy: -8.536 Dist. restrs. and SS energy: 3.751 (S_DIST_RNA) chem. 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: -174.575871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.575871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.487527 (E_RNA) where: Base-Base interactions energy: -85.754 where: short stacking energy: -46.366 Base-Backbone interact. energy: -0.370 local terms energy: -93.363507 where: bonds (distance) C4'-P energy: -28.037 bonds (distance) P-C4' energy: -25.337 flat angles C4'-P-C4' energy: -21.202 flat angles P-C4'-P energy: -15.425 tors. eta vs tors. theta energy: -3.363 Dist. restrs. and SS energy: 4.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -398.590547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.590547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.590547 (E_RNA) where: Base-Base interactions energy: -262.563 where: short stacking energy: -110.232 Base-Backbone interact. energy: -0.358 local terms energy: -135.669434 where: bonds (distance) C4'-P energy: -26.449 bonds (distance) P-C4' energy: -26.887 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -27.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -396.905099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.905099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.981956 (E_RNA) where: Base-Base interactions energy: -261.129 where: short stacking energy: -129.044 Base-Backbone interact. energy: -0.048 local terms energy: -135.804854 where: bonds (distance) C4'-P energy: -24.163 bonds (distance) P-C4' energy: -26.956 flat angles C4'-P-C4' energy: -28.111 flat angles P-C4'-P energy: -23.606 tors. eta vs tors. theta energy: -32.969 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: 3 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -398.230491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.230491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.230491 (E_RNA) where: Base-Base interactions energy: -275.080 where: short stacking energy: -132.468 Base-Backbone interact. energy: -0.737 local terms energy: -122.413302 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -21.557 flat angles C4'-P-C4' energy: -26.314 flat angles P-C4'-P energy: -17.869 tors. eta vs tors. theta energy: -33.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -267.809543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.809543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.483613 (E_RNA) where: Base-Base interactions energy: -174.071 where: short stacking energy: -69.169 Base-Backbone interact. energy: 0.323 local terms energy: -99.735576 where: bonds (distance) C4'-P energy: -25.430 bonds (distance) P-C4' energy: -26.362 flat angles C4'-P-C4' energy: -19.794 flat angles P-C4'-P energy: -7.803 tors. eta vs tors. theta energy: -20.347 Dist. restrs. and SS energy: 5.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -378.893797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.893797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.954262 (E_RNA) where: Base-Base interactions energy: -255.894 where: short stacking energy: -119.064 Base-Backbone interact. energy: -0.322 local terms energy: -122.738358 where: bonds (distance) C4'-P energy: -27.902 bonds (distance) P-C4' energy: -22.282 flat angles C4'-P-C4' energy: -25.861 flat angles P-C4'-P energy: -19.257 tors. eta vs tors. theta energy: -27.436 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -351.346943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.346943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.392048 (E_RNA) where: Base-Base interactions energy: -232.533 where: short stacking energy: -107.772 Base-Backbone interact. energy: -0.182 local terms energy: -118.677096 where: bonds (distance) C4'-P energy: -20.533 bonds (distance) P-C4' energy: -23.361 flat angles C4'-P-C4' energy: -26.411 flat angles P-C4'-P energy: -20.195 tors. eta vs tors. theta energy: -28.177 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -374.233207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.233207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.250136 (E_RNA) where: Base-Base interactions energy: -247.850 where: short stacking energy: -115.723 Base-Backbone interact. energy: -0.273 local terms energy: -126.126290 where: bonds (distance) C4'-P energy: -29.814 bonds (distance) P-C4' energy: -23.316 flat angles C4'-P-C4' energy: -28.735 flat angles P-C4'-P energy: -18.466 tors. eta vs tors. theta energy: -25.796 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -292.917579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.917579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.978730 (E_RNA) where: Base-Base interactions energy: -187.424 where: short stacking energy: -79.030 Base-Backbone interact. energy: -0.419 local terms energy: -105.135685 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -28.960 flat angles C4'-P-C4' energy: -22.491 flat angles P-C4'-P energy: -15.844 tors. eta vs tors. theta energy: -13.098 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: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -221.549884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.549884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.390993 (E_RNA) where: Base-Base interactions energy: -132.967 where: short stacking energy: -54.826 Base-Backbone interact. energy: -1.408 local terms energy: -88.015717 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -21.785 flat angles P-C4'-P energy: -10.133 tors. eta vs tors. theta energy: -8.685 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -211.695120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.695120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.795868 (E_RNA) where: Base-Base interactions energy: -141.568 where: short stacking energy: -65.740 Base-Backbone interact. energy: -1.393 local terms energy: -73.834470 where: bonds (distance) C4'-P energy: -11.985 bonds (distance) P-C4' energy: -26.392 flat angles C4'-P-C4' energy: -22.958 flat angles P-C4'-P energy: -12.486 tors. eta vs tors. theta energy: -0.014 Dist. restrs. and SS energy: 5.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -448.869193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.869193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.935895 (E_RNA) where: Base-Base interactions energy: -302.791 where: short stacking energy: -132.902 Base-Backbone interact. energy: -0.571 local terms energy: -145.574579 where: bonds (distance) C4'-P energy: -29.433 bonds (distance) P-C4' energy: -30.882 flat angles C4'-P-C4' energy: -26.217 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -34.924 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: 2 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -416.967597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.967597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.004045 (E_RNA) where: Base-Base interactions energy: -279.847 where: short stacking energy: -136.740 Base-Backbone interact. energy: -0.151 local terms energy: -137.005533 where: bonds (distance) C4'-P energy: -17.907 bonds (distance) P-C4' energy: -28.057 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -22.328 tors. eta vs tors. theta energy: -37.054 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: 3 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -425.716658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.716658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.716658 (E_RNA) where: Base-Base interactions energy: -293.656 where: short stacking energy: -131.824 Base-Backbone interact. energy: -0.295 local terms energy: -131.765664 where: bonds (distance) C4'-P energy: -25.060 bonds (distance) P-C4' energy: -24.615 flat angles C4'-P-C4' energy: -27.042 flat angles P-C4'-P energy: -18.976 tors. eta vs tors. theta energy: -36.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -379.159996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.159996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.193836 (E_RNA) where: Base-Base interactions energy: -255.337 where: short stacking energy: -117.852 Base-Backbone interact. energy: -0.817 local terms energy: -123.039203 where: bonds (distance) C4'-P energy: -18.665 bonds (distance) P-C4' energy: -29.583 flat angles C4'-P-C4' energy: -26.346 flat angles P-C4'-P energy: -19.146 tors. eta vs tors. theta energy: -29.298 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: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -248.005560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.005560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.549168 (E_RNA) where: Base-Base interactions energy: -153.417 where: short stacking energy: -67.666 Base-Backbone interact. energy: 1.011 local terms energy: -98.142847 where: bonds (distance) C4'-P energy: -25.404 bonds (distance) P-C4' energy: -25.359 flat angles C4'-P-C4' energy: -23.196 flat angles P-C4'-P energy: -14.307 tors. eta vs tors. theta energy: -9.876 Dist. restrs. and SS energy: 2.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -378.770179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.770179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.809441 (E_RNA) where: Base-Base interactions energy: -253.169 where: short stacking energy: -114.197 Base-Backbone interact. energy: -0.980 local terms energy: -124.660783 where: bonds (distance) C4'-P energy: -21.732 bonds (distance) P-C4' energy: -19.986 flat angles C4'-P-C4' energy: -28.936 flat angles P-C4'-P energy: -18.745 tors. eta vs tors. theta energy: -35.261 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: 7 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -373.086746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.086746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.196808 (E_RNA) where: Base-Base interactions energy: -247.104 where: short stacking energy: -112.788 Base-Backbone interact. energy: 0.165 local terms energy: -126.257423 where: bonds (distance) C4'-P energy: -26.552 bonds (distance) P-C4' energy: -22.138 flat angles C4'-P-C4' energy: -24.822 flat angles P-C4'-P energy: -18.801 tors. eta vs tors. theta energy: -33.944 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: 7 Temperature: 1.250000 Total energy: -344.239062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.239062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.292420 (E_RNA) where: Base-Base interactions energy: -231.031 where: short stacking energy: -107.213 Base-Backbone interact. energy: 3.779 local terms energy: -117.040231 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -23.035 flat angles C4'-P-C4' energy: -27.790 flat angles P-C4'-P energy: -13.273 tors. eta vs tors. theta energy: -29.913 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: 7 Temperature: 1.300000 Total energy: -267.512763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.512763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.649121 (E_RNA) where: Base-Base interactions energy: -183.510 where: short stacking energy: -76.130 Base-Backbone interact. energy: -0.267 local terms energy: -87.871951 where: bonds (distance) C4'-P energy: -24.768 bonds (distance) P-C4' energy: -11.492 flat angles C4'-P-C4' energy: -21.884 flat angles P-C4'-P energy: -19.890 tors. eta vs tors. theta energy: -9.838 Dist. restrs. and SS energy: 4.136 (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: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -200.238852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.238852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.330061 (E_RNA) where: Base-Base interactions energy: -120.154 where: short stacking energy: -54.901 Base-Backbone interact. energy: -0.461 local terms energy: -84.715688 where: bonds (distance) C4'-P energy: -20.288 bonds (distance) P-C4' energy: -23.957 flat angles C4'-P-C4' energy: -19.005 flat angles P-C4'-P energy: -10.766 tors. eta vs tors. theta energy: -10.699 Dist. restrs. and SS energy: 5.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -463.084041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.084041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.193083 (E_RNA) where: Base-Base interactions energy: -318.556 where: short stacking energy: -145.389 Base-Backbone interact. energy: -0.668 local terms energy: -143.968486 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -27.985 flat angles C4'-P-C4' energy: -30.048 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -38.812 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -411.545692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.545692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.545692 (E_RNA) where: Base-Base interactions energy: -283.080 where: short stacking energy: -133.509 Base-Backbone interact. energy: -0.274 local terms energy: -128.191135 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -25.014 flat angles C4'-P-C4' energy: -25.022 flat angles P-C4'-P energy: -18.661 tors. eta vs tors. theta energy: -35.276 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -420.533894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.533894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.628947 (E_RNA) where: Base-Base interactions energy: -280.342 where: short stacking energy: -125.712 Base-Backbone interact. energy: -0.082 local terms energy: -140.204826 where: bonds (distance) C4'-P energy: -28.106 bonds (distance) P-C4' energy: -30.125 flat angles C4'-P-C4' energy: -27.535 flat angles P-C4'-P energy: -18.165 tors. eta vs tors. theta energy: -36.273 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -387.710248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.710248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.826266 (E_RNA) where: Base-Base interactions energy: -252.711 where: short stacking energy: -129.916 Base-Backbone interact. energy: -0.006 local terms energy: -135.109269 where: bonds (distance) C4'-P energy: -26.597 bonds (distance) P-C4' energy: -24.789 flat angles C4'-P-C4' energy: -33.021 flat angles P-C4'-P energy: -18.945 tors. eta vs tors. theta energy: -31.758 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: 4 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -446.111804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.111804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.138618 (E_RNA) where: Base-Base interactions energy: -313.909 where: short stacking energy: -149.466 Base-Backbone interact. energy: -0.393 local terms energy: -131.836216 where: bonds (distance) C4'-P energy: -18.911 bonds (distance) P-C4' energy: -21.489 flat angles C4'-P-C4' energy: -27.158 flat angles P-C4'-P energy: -22.257 tors. eta vs tors. theta energy: -42.022 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -266.034181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.034181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.873112 (E_RNA) where: Base-Base interactions energy: -159.646 where: short stacking energy: -77.110 Base-Backbone interact. energy: -0.433 local terms energy: -106.794514 where: bonds (distance) C4'-P energy: -18.869 bonds (distance) P-C4' energy: -28.071 flat angles C4'-P-C4' energy: -29.044 flat angles P-C4'-P energy: -18.892 tors. eta vs tors. theta energy: -11.920 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -389.661789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.661789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.721371 (E_RNA) where: Base-Base interactions energy: -270.949 where: short stacking energy: -126.309 Base-Backbone interact. energy: -0.314 local terms energy: -118.458691 where: bonds (distance) C4'-P energy: -17.618 bonds (distance) P-C4' energy: -16.500 flat angles C4'-P-C4' energy: -29.977 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -32.760 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: 9 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -332.567454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.567454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.794790 (E_RNA) where: Base-Base interactions energy: -226.009 where: short stacking energy: -107.849 Base-Backbone interact. energy: 0.463 local terms energy: -107.248474 where: bonds (distance) C4'-P energy: -22.677 bonds (distance) P-C4' energy: -21.585 flat angles C4'-P-C4' energy: -25.187 flat angles P-C4'-P energy: -16.553 tors. eta vs tors. theta energy: -21.247 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: 8 Temperature: 1.300000 Total energy: -282.030964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.030964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.077529 (E_RNA) where: Base-Base interactions energy: -194.629 where: short stacking energy: -84.447 Base-Backbone interact. energy: -0.491 local terms energy: -86.957410 where: bonds (distance) C4'-P energy: -23.329 bonds (distance) P-C4' energy: -11.653 flat angles C4'-P-C4' energy: -19.557 flat angles P-C4'-P energy: -18.244 tors. eta vs tors. theta energy: -14.173 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: 10 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -256.804835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.804835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.137463 (E_RNA) where: Base-Base interactions energy: -171.338 where: short stacking energy: -68.061 Base-Backbone interact. energy: -0.747 local terms energy: -85.052726 where: bonds (distance) C4'-P energy: -20.948 bonds (distance) P-C4' energy: -24.492 flat angles C4'-P-C4' energy: -16.365 flat angles P-C4'-P energy: -8.939 tors. eta vs tors. theta energy: -14.309 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: 5 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -468.393251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.393251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.480881 (E_RNA) where: Base-Base interactions energy: -323.093 where: short stacking energy: -146.270 Base-Backbone interact. energy: -0.096 local terms energy: -145.292075 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -29.195 flat angles C4'-P-C4' energy: -30.045 flat angles P-C4'-P energy: -19.107 tors. eta vs tors. theta energy: -40.198 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -439.862834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.862834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.051297 (E_RNA) where: Base-Base interactions energy: -296.960 where: short stacking energy: -129.113 Base-Backbone interact. energy: -0.504 local terms energy: -142.587636 where: bonds (distance) C4'-P energy: -28.581 bonds (distance) P-C4' energy: -27.912 flat angles C4'-P-C4' energy: -32.330 flat angles P-C4'-P energy: -20.469 tors. eta vs tors. theta energy: -33.296 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: 2 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -431.828755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.828755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.032255 (E_RNA) where: Base-Base interactions energy: -290.788 where: short stacking energy: -135.428 Base-Backbone interact. energy: -0.128 local terms energy: -141.116536 where: bonds (distance) C4'-P energy: -25.542 bonds (distance) P-C4' energy: -30.014 flat angles C4'-P-C4' energy: -28.103 flat angles P-C4'-P energy: -19.967 tors. eta vs tors. theta energy: -37.491 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: 4 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -455.954638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.954638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.954638 (E_RNA) where: Base-Base interactions energy: -310.361 where: short stacking energy: -146.201 Base-Backbone interact. energy: -0.070 local terms energy: -145.524127 where: bonds (distance) C4'-P energy: -20.984 bonds (distance) P-C4' energy: -27.574 flat angles C4'-P-C4' energy: -32.703 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: -41.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -371.218521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.218521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.251059 (E_RNA) where: Base-Base interactions energy: -250.233 where: short stacking energy: -122.548 Base-Backbone interact. energy: -0.529 local terms energy: -120.489479 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -21.080 flat angles C4'-P-C4' energy: -32.835 flat angles P-C4'-P energy: -10.766 tors. eta vs tors. theta energy: -32.647 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -408.646325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.646325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.673303 (E_RNA) where: Base-Base interactions energy: -273.180 where: short stacking energy: -124.486 Base-Backbone interact. energy: -0.103 local terms energy: -135.390650 where: bonds (distance) C4'-P energy: -26.954 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -27.111 flat angles P-C4'-P energy: -20.208 tors. eta vs tors. theta energy: -32.941 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -271.668494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.668494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.166002 (E_RNA) where: Base-Base interactions energy: -170.512 where: short stacking energy: -78.918 Base-Backbone interact. energy: -0.534 local terms energy: -103.120031 where: bonds (distance) C4'-P energy: -20.516 bonds (distance) P-C4' energy: -21.789 flat angles C4'-P-C4' energy: -24.336 flat angles P-C4'-P energy: -15.469 tors. eta vs tors. theta energy: -21.011 Dist. restrs. and SS energy: 2.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -289.288064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.288064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.290083 (E_RNA) where: Base-Base interactions energy: -179.316 where: short stacking energy: -88.019 Base-Backbone interact. energy: 2.527 local terms energy: -112.501869 where: bonds (distance) C4'-P energy: -22.147 bonds (distance) P-C4' energy: -28.666 flat angles C4'-P-C4' energy: -24.603 flat angles P-C4'-P energy: -16.735 tors. eta vs tors. theta energy: -20.351 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: 9 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -314.975552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.975552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.360641 (E_RNA) where: Base-Base interactions energy: -212.248 where: short stacking energy: -100.442 Base-Backbone interact. energy: -0.067 local terms energy: -103.045924 where: bonds (distance) C4'-P energy: -23.475 bonds (distance) P-C4' energy: -21.197 flat angles C4'-P-C4' energy: -27.505 flat angles P-C4'-P energy: -14.808 tors. eta vs tors. theta energy: -16.061 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: 10 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -295.666189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.666189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.062881 (E_RNA) where: Base-Base interactions energy: -196.611 where: short stacking energy: -80.557 Base-Backbone interact. energy: 0.000 local terms energy: -99.451926 where: bonds (distance) C4'-P energy: -21.050 bonds (distance) P-C4' energy: -27.386 flat angles C4'-P-C4' energy: -24.209 flat angles P-C4'-P energy: -13.685 tors. eta vs tors. theta energy: -13.122 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: 1, replica: 5 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -468.906346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.906346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.112248 (E_RNA) where: Base-Base interactions energy: -320.932 where: short stacking energy: -140.442 Base-Backbone interact. energy: -0.085 local terms energy: -148.095245 where: bonds (distance) C4'-P energy: -27.439 bonds (distance) P-C4' energy: -29.034 flat angles C4'-P-C4' energy: -31.773 flat angles P-C4'-P energy: -17.536 tors. eta vs tors. theta energy: -42.314 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: 2, replica: 6 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -434.761454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.761454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.815880 (E_RNA) where: Base-Base interactions energy: -288.004 where: short stacking energy: -126.107 Base-Backbone interact. energy: -0.429 local terms energy: -146.382427 where: bonds (distance) C4'-P energy: -27.232 bonds (distance) P-C4' energy: -29.545 flat angles C4'-P-C4' energy: -32.417 flat angles P-C4'-P energy: -19.354 tors. eta vs tors. theta energy: -37.835 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -466.623144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.623144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.681028 (E_RNA) where: Base-Base interactions energy: -326.462 where: short stacking energy: -153.134 Base-Backbone interact. energy: -0.001 local terms energy: -140.218005 where: bonds (distance) C4'-P energy: -22.328 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -30.058 flat angles P-C4'-P energy: -17.535 tors. eta vs tors. theta energy: -43.275 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: 10 Temperature: 1.050000 Total energy: -396.896653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.896653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.007481 (E_RNA) where: Base-Base interactions energy: -271.143 where: short stacking energy: -135.792 Base-Backbone interact. energy: -1.165 local terms energy: -124.699690 where: bonds (distance) C4'-P energy: -23.910 bonds (distance) P-C4' energy: -24.239 flat angles C4'-P-C4' energy: -27.988 flat angles P-C4'-P energy: -15.068 tors. eta vs tors. theta energy: -33.495 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: 10 Temperature: 1.100000 Total energy: -392.364390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.364390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.364390 (E_RNA) where: Base-Base interactions energy: -263.447 where: short stacking energy: -124.958 Base-Backbone interact. energy: -1.054 local terms energy: -127.863130 where: bonds (distance) C4'-P energy: -25.268 bonds (distance) P-C4' energy: -24.169 flat angles C4'-P-C4' energy: -26.725 flat angles P-C4'-P energy: -18.905 tors. eta vs tors. theta energy: -32.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -361.184817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.184817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.282564 (E_RNA) where: Base-Base interactions energy: -230.951 where: short stacking energy: -109.198 Base-Backbone interact. energy: -0.556 local terms energy: -129.775412 where: bonds (distance) C4'-P energy: -29.847 bonds (distance) P-C4' energy: -25.199 flat angles C4'-P-C4' energy: -23.213 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -31.427 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: 8 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -331.579005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.579005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.728606 (E_RNA) where: Base-Base interactions energy: -228.667 where: short stacking energy: -98.950 Base-Backbone interact. energy: 0.614 local terms energy: -103.675249 where: bonds (distance) C4'-P energy: -17.970 bonds (distance) P-C4' energy: -23.865 flat angles C4'-P-C4' energy: -30.208 flat angles P-C4'-P energy: -11.261 tors. eta vs tors. theta energy: -20.372 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: 8, replica: 1 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -241.390841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.390841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.944706 (E_RNA) where: Base-Base interactions energy: -143.209 where: short stacking energy: -67.267 Base-Backbone interact. energy: -0.407 local terms energy: -99.328486 where: bonds (distance) C4'-P energy: -26.208 bonds (distance) P-C4' energy: -23.081 flat angles C4'-P-C4' energy: -23.890 flat angles P-C4'-P energy: -13.357 tors. eta vs tors. theta energy: -12.793 Dist. restrs. and SS energy: 1.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -345.008095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.008095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.239832 (E_RNA) where: Base-Base interactions energy: -225.135 where: short stacking energy: -101.665 Base-Backbone interact. energy: -0.330 local terms energy: -119.775321 where: bonds (distance) C4'-P energy: -29.209 bonds (distance) P-C4' energy: -25.932 flat angles C4'-P-C4' energy: -22.611 flat angles P-C4'-P energy: -17.261 tors. eta vs tors. theta energy: -24.762 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: 9 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -298.073744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.073744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.162048 (E_RNA) where: Base-Base interactions energy: -192.965 where: short stacking energy: -81.003 Base-Backbone interact. energy: -0.164 local terms energy: -105.033533 where: bonds (distance) C4'-P energy: -25.873 bonds (distance) P-C4' energy: -28.523 flat angles C4'-P-C4' energy: -24.709 flat angles P-C4'-P energy: -11.144 tors. eta vs tors. theta energy: -14.784 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -484.653261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.653261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.766121 (E_RNA) where: Base-Base interactions energy: -331.379 where: short stacking energy: -153.076 Base-Backbone interact. energy: -0.034 local terms energy: -153.353444 where: bonds (distance) C4'-P energy: -29.359 bonds (distance) P-C4' energy: -29.081 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -20.298 tors. eta vs tors. theta energy: -42.946 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: 4 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -486.158251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.158251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.206375 (E_RNA) where: Base-Base interactions energy: -334.345 where: short stacking energy: -155.936 Base-Backbone interact. energy: -0.044 local terms energy: -151.817035 where: bonds (distance) C4'-P energy: -26.299 bonds (distance) P-C4' energy: -28.231 flat angles C4'-P-C4' energy: -28.864 flat angles P-C4'-P energy: -20.035 tors. eta vs tors. theta energy: -48.388 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: 6 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -439.814604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.814604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.926765 (E_RNA) where: Base-Base interactions energy: -292.349 where: short stacking energy: -133.591 Base-Backbone interact. energy: -0.765 local terms energy: -146.812307 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -30.696 flat angles C4'-P-C4' energy: -27.351 flat angles P-C4'-P energy: -20.523 tors. eta vs tors. theta energy: -41.515 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: 2 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -422.465503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.465503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.479998 (E_RNA) where: Base-Base interactions energy: -285.566 where: short stacking energy: -138.761 Base-Backbone interact. energy: -0.085 local terms energy: -136.829092 where: bonds (distance) C4'-P energy: -25.228 bonds (distance) P-C4' energy: -20.522 flat angles C4'-P-C4' energy: -28.586 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -38.938 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -372.534454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.534454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.614853 (E_RNA) where: Base-Base interactions energy: -244.299 where: short stacking energy: -113.407 Base-Backbone interact. energy: -0.396 local terms energy: -127.919391 where: bonds (distance) C4'-P energy: -23.487 bonds (distance) P-C4' energy: -20.167 flat angles C4'-P-C4' energy: -28.637 flat angles P-C4'-P energy: -24.395 tors. eta vs tors. theta energy: -31.233 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: 6, replica: 3 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -365.623868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.623868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.674682 (E_RNA) where: Base-Base interactions energy: -241.400 where: short stacking energy: -114.947 Base-Backbone interact. energy: -0.177 local terms energy: -124.097378 where: bonds (distance) C4'-P energy: -23.122 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -24.580 flat angles P-C4'-P energy: -18.887 tors. eta vs tors. theta energy: -29.341 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -336.040959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.040959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.110408 (E_RNA) where: Base-Base interactions energy: -244.680 where: short stacking energy: -108.188 Base-Backbone interact. energy: -0.301 local terms energy: -91.130281 where: bonds (distance) C4'-P energy: -20.223 bonds (distance) P-C4' energy: -15.086 flat angles C4'-P-C4' energy: -21.306 flat angles P-C4'-P energy: -9.528 tors. eta vs tors. theta energy: -24.987 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -339.062608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.062608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.177289 (E_RNA) where: Base-Base interactions energy: -234.486 where: short stacking energy: -99.053 Base-Backbone interact. energy: 2.408 local terms energy: -107.099925 where: bonds (distance) C4'-P energy: -24.469 bonds (distance) P-C4' energy: -27.301 flat angles C4'-P-C4' energy: -21.745 flat angles P-C4'-P energy: -16.005 tors. eta vs tors. theta energy: -17.579 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -244.629292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.629292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.474952 (E_RNA) where: Base-Base interactions energy: -145.025 where: short stacking energy: -67.438 Base-Backbone interact. energy: 0.876 local terms energy: -104.326101 where: bonds (distance) C4'-P energy: -28.832 bonds (distance) P-C4' energy: -26.761 flat angles C4'-P-C4' energy: -24.028 flat angles P-C4'-P energy: -17.724 tors. eta vs tors. theta energy: -6.980 Dist. restrs. and SS energy: 3.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -305.725501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.725501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.935404 (E_RNA) where: Base-Base interactions energy: -207.233 where: short stacking energy: -87.301 Base-Backbone interact. energy: -0.365 local terms energy: -98.337529 where: bonds (distance) C4'-P energy: -16.683 bonds (distance) P-C4' energy: -23.413 flat angles C4'-P-C4' energy: -22.822 flat angles P-C4'-P energy: -15.308 tors. eta vs tors. theta energy: -20.112 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: 12 Temperature: 0.900000 Total energy: -489.665978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.665978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.763893 (E_RNA) where: Base-Base interactions energy: -332.090 where: short stacking energy: -148.210 Base-Backbone interact. energy: 1.258 local terms energy: -158.931405 where: bonds (distance) C4'-P energy: -30.459 bonds (distance) P-C4' energy: -29.779 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -23.409 tors. eta vs tors. theta energy: -43.474 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: 5 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -471.453171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.453171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.560382 (E_RNA) where: Base-Base interactions energy: -321.016 where: short stacking energy: -149.526 Base-Backbone interact. energy: -0.007 local terms energy: -150.536982 where: bonds (distance) C4'-P energy: -24.196 bonds (distance) P-C4' energy: -28.602 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -22.818 tors. eta vs tors. theta energy: -43.100 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -440.364224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.364224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.402244 (E_RNA) where: Base-Base interactions energy: -290.665 where: short stacking energy: -135.449 Base-Backbone interact. energy: -0.216 local terms energy: -149.522092 where: bonds (distance) C4'-P energy: -25.848 bonds (distance) P-C4' energy: -28.456 flat angles C4'-P-C4' energy: -33.796 flat angles P-C4'-P energy: -23.910 tors. eta vs tors. theta energy: -37.513 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: 6 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -457.966672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.966672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.114577 (E_RNA) where: Base-Base interactions energy: -316.556 where: short stacking energy: -137.390 Base-Backbone interact. energy: -0.102 local terms energy: -141.456217 where: bonds (distance) C4'-P energy: -24.328 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -29.067 flat angles P-C4'-P energy: -19.608 tors. eta vs tors. theta energy: -43.214 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: 7 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -374.379021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.379021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.643861 (E_RNA) where: Base-Base interactions energy: -242.727 where: short stacking energy: -117.680 Base-Backbone interact. energy: 0.040 local terms energy: -131.957572 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -24.944 flat angles C4'-P-C4' energy: -30.917 flat angles P-C4'-P energy: -18.403 tors. eta vs tors. theta energy: -30.829 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: 6, replica: 3 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -367.137671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.137671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.248508 (E_RNA) where: Base-Base interactions energy: -235.213 where: short stacking energy: -111.656 Base-Backbone interact. energy: -0.439 local terms energy: -131.596619 where: bonds (distance) C4'-P energy: -21.595 bonds (distance) P-C4' energy: -29.030 flat angles C4'-P-C4' energy: -27.418 flat angles P-C4'-P energy: -22.455 tors. eta vs tors. theta energy: -31.098 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: 10 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -349.983301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.983301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.435559 (E_RNA) where: Base-Base interactions energy: -227.653 where: short stacking energy: -102.763 Base-Backbone interact. energy: -0.320 local terms energy: -122.463266 where: bonds (distance) C4'-P energy: -26.621 bonds (distance) P-C4' energy: -29.717 flat angles C4'-P-C4' energy: -25.377 flat angles P-C4'-P energy: -19.123 tors. eta vs tors. theta energy: -21.625 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: 8, replica: 8 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -316.206218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.206218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.221009 (E_RNA) where: Base-Base interactions energy: -194.616 where: short stacking energy: -95.237 Base-Backbone interact. energy: -0.380 local terms energy: -121.225075 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -27.993 flat angles C4'-P-C4' energy: -21.527 flat angles P-C4'-P energy: -24.126 tors. eta vs tors. theta energy: -23.124 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -314.100011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.100011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.115371 (E_RNA) where: Base-Base interactions energy: -209.852 where: short stacking energy: -100.197 Base-Backbone interact. energy: -0.123 local terms energy: -104.140197 where: bonds (distance) C4'-P energy: -24.233 bonds (distance) P-C4' energy: -25.865 flat angles C4'-P-C4' energy: -23.803 flat angles P-C4'-P energy: -16.438 tors. eta vs tors. theta energy: -13.800 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: 1 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -262.764658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.764658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.112067 (E_RNA) where: Base-Base interactions energy: -163.859 where: short stacking energy: -82.304 Base-Backbone interact. energy: 0.439 local terms energy: -99.691499 where: bonds (distance) C4'-P energy: -23.967 bonds (distance) P-C4' energy: -16.829 flat angles C4'-P-C4' energy: -27.518 flat angles P-C4'-P energy: -17.464 tors. eta vs tors. theta energy: -13.914 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: 1, replica: 4 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -493.486694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.486694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.560360 (E_RNA) where: Base-Base interactions energy: -335.349 where: short stacking energy: -154.780 Base-Backbone interact. energy: -0.142 local terms energy: -158.069138 where: bonds (distance) C4'-P energy: -32.298 bonds (distance) P-C4' energy: -26.170 flat angles C4'-P-C4' energy: -31.728 flat angles P-C4'-P energy: -21.400 tors. eta vs tors. theta energy: -46.472 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: 2 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -455.673494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.673494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.686774 (E_RNA) where: Base-Base interactions energy: -310.970 where: short stacking energy: -138.396 Base-Backbone interact. energy: -0.236 local terms energy: -144.480925 where: bonds (distance) C4'-P energy: -28.601 bonds (distance) P-C4' energy: -23.384 flat angles C4'-P-C4' energy: -26.845 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -41.343 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: 5 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -465.798532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.798532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.909312 (E_RNA) where: Base-Base interactions energy: -315.260 where: short stacking energy: -136.207 Base-Backbone interact. energy: -0.050 local terms energy: -150.599395 where: bonds (distance) C4'-P energy: -22.687 bonds (distance) P-C4' energy: -28.943 flat angles C4'-P-C4' energy: -34.428 flat angles P-C4'-P energy: -22.058 tors. eta vs tors. theta energy: -42.483 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: 6 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -454.681010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.681010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.711040 (E_RNA) where: Base-Base interactions energy: -321.943 where: short stacking energy: -141.031 Base-Backbone interact. energy: -0.813 local terms energy: -131.954564 where: bonds (distance) C4'-P energy: -24.676 bonds (distance) P-C4' energy: -17.616 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -16.818 tors. eta vs tors. theta energy: -41.592 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -459.635946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.635946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.713723 (E_RNA) where: Base-Base interactions energy: -316.364 where: short stacking energy: -139.333 Base-Backbone interact. energy: -0.710 local terms energy: -142.640335 where: bonds (distance) C4'-P energy: -24.979 bonds (distance) P-C4' energy: -23.766 flat angles C4'-P-C4' energy: -28.755 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -45.796 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: 10 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -372.404625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.404625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.439969 (E_RNA) where: Base-Base interactions energy: -259.760 where: short stacking energy: -120.476 Base-Backbone interact. energy: -0.318 local terms energy: -112.362568 where: bonds (distance) C4'-P energy: -22.905 bonds (distance) P-C4' energy: -23.366 flat angles C4'-P-C4' energy: -22.696 flat angles P-C4'-P energy: -12.086 tors. eta vs tors. theta energy: -31.308 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: 3 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -358.418626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.418626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.542839 (E_RNA) where: Base-Base interactions energy: -236.262 where: short stacking energy: -106.391 Base-Backbone interact. energy: -0.427 local terms energy: -121.853269 where: bonds (distance) C4'-P energy: -26.867 bonds (distance) P-C4' energy: -22.663 flat angles C4'-P-C4' energy: -26.334 flat angles P-C4'-P energy: -20.656 tors. eta vs tors. theta energy: -25.333 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: 9 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -334.308855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.308855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.457774 (E_RNA) where: Base-Base interactions energy: -213.711 where: short stacking energy: -96.069 Base-Backbone interact. energy: -0.089 local terms energy: -120.657556 where: bonds (distance) C4'-P energy: -19.835 bonds (distance) P-C4' energy: -24.078 flat angles C4'-P-C4' energy: -28.855 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -24.229 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: 13 Temperature: 1.300000 Total energy: -328.326883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.326883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.381031 (E_RNA) where: Base-Base interactions energy: -210.635 where: short stacking energy: -93.902 Base-Backbone interact. energy: -0.143 local terms energy: -117.602860 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -27.111 flat angles P-C4'-P energy: -17.595 tors. eta vs tors. theta energy: -21.251 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -277.895405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.895405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.112788 (E_RNA) where: Base-Base interactions energy: -171.653 where: short stacking energy: -79.083 Base-Backbone interact. energy: 1.085 local terms energy: -107.544301 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -27.992 flat angles C4'-P-C4' energy: -20.630 flat angles P-C4'-P energy: -17.371 tors. eta vs tors. theta energy: -20.313 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: 14 Temperature: 0.900000 Total energy: -490.583238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.583238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.660147 (E_RNA) where: Base-Base interactions energy: -329.852 where: short stacking energy: -154.589 Base-Backbone interact. energy: -0.942 local terms energy: -159.865647 where: bonds (distance) C4'-P energy: -26.572 bonds (distance) P-C4' energy: -31.200 flat angles C4'-P-C4' energy: -31.571 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -46.760 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -487.217111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.217111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.217111 (E_RNA) where: Base-Base interactions energy: -334.449 where: short stacking energy: -145.265 Base-Backbone interact. energy: -0.288 local terms energy: -152.479925 where: bonds (distance) C4'-P energy: -24.912 bonds (distance) P-C4' energy: -31.597 flat angles C4'-P-C4' energy: -30.491 flat angles P-C4'-P energy: -22.275 tors. eta vs tors. theta energy: -43.204 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -453.065240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.065240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.206425 (E_RNA) where: Base-Base interactions energy: -314.560 where: short stacking energy: -137.300 Base-Backbone interact. energy: -0.010 local terms energy: -138.636749 where: bonds (distance) C4'-P energy: -28.688 bonds (distance) P-C4' energy: -26.148 flat angles C4'-P-C4' energy: -27.439 flat angles P-C4'-P energy: -14.875 tors. eta vs tors. theta energy: -41.486 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: 5 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -472.117646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.117646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.140457 (E_RNA) where: Base-Base interactions energy: -328.987 where: short stacking energy: -147.093 Base-Backbone interact. energy: 0.193 local terms energy: -143.346297 where: bonds (distance) C4'-P energy: -15.999 bonds (distance) P-C4' energy: -26.505 flat angles C4'-P-C4' energy: -32.167 flat angles P-C4'-P energy: -23.697 tors. eta vs tors. theta energy: -44.979 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -460.094959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.094959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.114206 (E_RNA) where: Base-Base interactions energy: -322.296 where: short stacking energy: -144.690 Base-Backbone interact. energy: -0.323 local terms energy: -137.494507 where: bonds (distance) C4'-P energy: -20.418 bonds (distance) P-C4' energy: -26.979 flat angles C4'-P-C4' energy: -26.158 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: -44.176 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -361.816770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.816770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.924873 (E_RNA) where: Base-Base interactions energy: -238.474 where: short stacking energy: -115.498 Base-Backbone interact. energy: 0.368 local terms energy: -123.818233 where: bonds (distance) C4'-P energy: -23.756 bonds (distance) P-C4' energy: -24.008 flat angles C4'-P-C4' energy: -28.725 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -26.997 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -372.877394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.877394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.002529 (E_RNA) where: Base-Base interactions energy: -257.129 where: short stacking energy: -125.823 Base-Backbone interact. energy: 1.474 local terms energy: -117.347494 where: bonds (distance) C4'-P energy: -23.537 bonds (distance) P-C4' energy: -21.020 flat angles C4'-P-C4' energy: -21.460 flat angles P-C4'-P energy: -16.438 tors. eta vs tors. theta energy: -34.893 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -323.126070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.126070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.303068 (E_RNA) where: Base-Base interactions energy: -223.028 where: short stacking energy: -98.318 Base-Backbone interact. energy: -0.436 local terms energy: -99.838837 where: bonds (distance) C4'-P energy: -24.978 bonds (distance) P-C4' energy: -18.766 flat angles C4'-P-C4' energy: -23.323 flat angles P-C4'-P energy: -16.487 tors. eta vs tors. theta energy: -16.285 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: 8 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -322.855922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.855922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.918266 (E_RNA) where: Base-Base interactions energy: -216.011 where: short stacking energy: -100.366 Base-Backbone interact. energy: -0.439 local terms energy: -106.469132 where: bonds (distance) C4'-P energy: -24.134 bonds (distance) P-C4' energy: -26.094 flat angles C4'-P-C4' energy: -18.002 flat angles P-C4'-P energy: -15.815 tors. eta vs tors. theta energy: -22.425 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -268.187854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.187854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.315449 (E_RNA) where: Base-Base interactions energy: -173.978 where: short stacking energy: -81.509 Base-Backbone interact. energy: -0.568 local terms energy: -93.769523 where: bonds (distance) C4'-P energy: -27.726 bonds (distance) P-C4' energy: -24.691 flat angles C4'-P-C4' energy: -15.350 flat angles P-C4'-P energy: -14.889 tors. eta vs tors. theta energy: -11.113 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -496.605536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.605536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.705558 (E_RNA) where: Base-Base interactions energy: -336.077 where: short stacking energy: -151.614 Base-Backbone interact. energy: -0.033 local terms energy: -160.595825 where: bonds (distance) C4'-P energy: -29.425 bonds (distance) P-C4' energy: -29.674 flat angles C4'-P-C4' energy: -29.984 flat angles P-C4'-P energy: -25.635 tors. eta vs tors. theta energy: -45.878 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -482.921292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.921292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.938638 (E_RNA) where: Base-Base interactions energy: -333.946 where: short stacking energy: -155.344 Base-Backbone interact. energy: -0.161 local terms energy: -148.831679 where: bonds (distance) C4'-P energy: -32.196 bonds (distance) P-C4' energy: -22.648 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -18.051 tors. eta vs tors. theta energy: -44.746 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: 15 Temperature: 1.000000 Total energy: -464.237154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.237154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.308769 (E_RNA) where: Base-Base interactions energy: -320.027 where: short stacking energy: -148.624 Base-Backbone interact. energy: -0.002 local terms energy: -144.279015 where: bonds (distance) C4'-P energy: -31.408 bonds (distance) P-C4' energy: -25.695 flat angles C4'-P-C4' energy: -24.859 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -40.739 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -466.491567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.491567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.566601 (E_RNA) where: Base-Base interactions energy: -316.262 where: short stacking energy: -144.574 Base-Backbone interact. energy: -0.974 local terms energy: -149.331316 where: bonds (distance) C4'-P energy: -28.144 bonds (distance) P-C4' energy: -29.044 flat angles C4'-P-C4' energy: -32.167 flat angles P-C4'-P energy: -14.254 tors. eta vs tors. theta energy: -45.721 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: 7 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -456.511838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.511838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.511838 (E_RNA) where: Base-Base interactions energy: -307.868 where: short stacking energy: -140.569 Base-Backbone interact. energy: -0.351 local terms energy: -148.292751 where: bonds (distance) C4'-P energy: -22.864 bonds (distance) P-C4' energy: -26.983 flat angles C4'-P-C4' energy: -30.042 flat angles P-C4'-P energy: -25.593 tors. eta vs tors. theta energy: -42.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -388.106035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.106035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.136408 (E_RNA) where: Base-Base interactions energy: -273.765 where: short stacking energy: -126.231 Base-Backbone interact. energy: -0.317 local terms energy: -114.053973 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -23.573 flat angles C4'-P-C4' energy: -27.009 flat angles P-C4'-P energy: -8.761 tors. eta vs tors. theta energy: -30.236 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -365.609007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.609007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.652924 (E_RNA) where: Base-Base interactions energy: -243.785 where: short stacking energy: -114.747 Base-Backbone interact. energy: -0.937 local terms energy: -120.930740 where: bonds (distance) C4'-P energy: -20.423 bonds (distance) P-C4' energy: -27.267 flat angles C4'-P-C4' energy: -27.629 flat angles P-C4'-P energy: -15.458 tors. eta vs tors. theta energy: -30.154 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: 8, replica: 8 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -351.090936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.090936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.117484 (E_RNA) where: Base-Base interactions energy: -240.854 where: short stacking energy: -101.459 Base-Backbone interact. energy: -0.004 local terms energy: -110.259174 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -27.037 flat angles C4'-P-C4' energy: -22.342 flat angles P-C4'-P energy: -10.858 tors. eta vs tors. theta energy: -26.777 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: 9, replica: 3 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -303.924532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.924532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.013575 (E_RNA) where: Base-Base interactions energy: -201.947 where: short stacking energy: -95.292 Base-Backbone interact. energy: -0.184 local terms energy: -101.882631 where: bonds (distance) C4'-P energy: -20.306 bonds (distance) P-C4' energy: -23.113 flat angles C4'-P-C4' energy: -22.274 flat angles P-C4'-P energy: -15.310 tors. eta vs tors. theta energy: -20.880 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: 1 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -277.365674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.365674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.401430 (E_RNA) where: Base-Base interactions energy: -177.154 where: short stacking energy: -70.200 Base-Backbone interact. energy: -0.935 local terms energy: -99.312903 where: bonds (distance) C4'-P energy: -27.632 bonds (distance) P-C4' energy: -24.982 flat angles C4'-P-C4' energy: -21.446 flat angles P-C4'-P energy: -17.640 tors. eta vs tors. theta energy: -7.613 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: 16 Temperature: 0.900000 Total energy: -494.886948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.886948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.968917 (E_RNA) where: Base-Base interactions energy: -345.336 where: short stacking energy: -160.719 Base-Backbone interact. energy: -0.593 local terms energy: -149.039871 where: bonds (distance) C4'-P energy: -28.766 bonds (distance) P-C4' energy: -25.009 flat angles C4'-P-C4' energy: -30.577 flat angles P-C4'-P energy: -19.127 tors. eta vs tors. theta energy: -45.561 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -480.489711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.489711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.492024 (E_RNA) where: Base-Base interactions energy: -322.519 where: short stacking energy: -149.197 Base-Backbone interact. energy: -0.039 local terms energy: -157.934204 where: bonds (distance) C4'-P energy: -29.603 bonds (distance) P-C4' energy: -31.978 flat angles C4'-P-C4' energy: -33.008 flat angles P-C4'-P energy: -15.390 tors. eta vs tors. theta energy: -47.955 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: 5 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -481.568802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.568802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.568802 (E_RNA) where: Base-Base interactions energy: -329.519 where: short stacking energy: -150.011 Base-Backbone interact. energy: -0.777 local terms energy: -151.273571 where: bonds (distance) C4'-P energy: -28.166 bonds (distance) P-C4' energy: -27.182 flat angles C4'-P-C4' energy: -29.699 flat angles P-C4'-P energy: -21.119 tors. eta vs tors. theta energy: -45.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -465.482847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.482847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.522182 (E_RNA) where: Base-Base interactions energy: -319.978 where: short stacking energy: -146.019 Base-Backbone interact. energy: -0.015 local terms energy: -145.529657 where: bonds (distance) C4'-P energy: -25.256 bonds (distance) P-C4' energy: -20.259 flat angles C4'-P-C4' energy: -30.254 flat angles P-C4'-P energy: -26.398 tors. eta vs tors. theta energy: -43.362 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: 16 Temperature: 1.100000 Total energy: -459.193045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.193045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.321568 (E_RNA) where: Base-Base interactions energy: -302.920 where: short stacking energy: -141.750 Base-Backbone interact. energy: -1.864 local terms energy: -154.537263 where: bonds (distance) C4'-P energy: -27.947 bonds (distance) P-C4' energy: -28.323 flat angles C4'-P-C4' energy: -30.956 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -44.274 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -407.981418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.981418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.328883 (E_RNA) where: Base-Base interactions energy: -275.825 where: short stacking energy: -129.607 Base-Backbone interact. energy: -0.005 local terms energy: -132.499231 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -26.286 flat angles C4'-P-C4' energy: -26.024 flat angles P-C4'-P energy: -16.346 tors. eta vs tors. theta energy: -39.882 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -364.533696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.533696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.617652 (E_RNA) where: Base-Base interactions energy: -249.051 where: short stacking energy: -111.921 Base-Backbone interact. energy: 0.971 local terms energy: -116.537663 where: bonds (distance) C4'-P energy: -18.074 bonds (distance) P-C4' energy: -19.893 flat angles C4'-P-C4' energy: -28.999 flat angles P-C4'-P energy: -20.504 tors. eta vs tors. theta energy: -29.068 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: 16 Temperature: 1.250000 Total energy: -377.313923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.313923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.508813 (E_RNA) where: Base-Base interactions energy: -263.925 where: short stacking energy: -121.733 Base-Backbone interact. energy: -0.192 local terms energy: -113.391438 where: bonds (distance) C4'-P energy: -18.459 bonds (distance) P-C4' energy: -23.537 flat angles C4'-P-C4' energy: -25.067 flat angles P-C4'-P energy: -12.888 tors. eta vs tors. theta energy: -33.441 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: 1 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -278.310201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.310201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.330277 (E_RNA) where: Base-Base interactions energy: -178.021 where: short stacking energy: -77.235 Base-Backbone interact. energy: -0.986 local terms energy: -99.322856 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -16.974 flat angles C4'-P-C4' energy: -25.245 flat angles P-C4'-P energy: -15.146 tors. eta vs tors. theta energy: -16.078 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -272.942290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.942290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.161857 (E_RNA) where: Base-Base interactions energy: -171.029 where: short stacking energy: -73.107 Base-Backbone interact. energy: -0.053 local terms energy: -102.080265 where: bonds (distance) C4'-P energy: -19.774 bonds (distance) P-C4' energy: -22.419 flat angles C4'-P-C4' energy: -25.936 flat angles P-C4'-P energy: -12.771 tors. eta vs tors. theta energy: -21.180 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -491.824718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.824718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.892367 (E_RNA) where: Base-Base interactions energy: -336.018 where: short stacking energy: -150.959 Base-Backbone interact. energy: -0.174 local terms energy: -155.700377 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -27.345 flat angles C4'-P-C4' energy: -31.860 flat angles P-C4'-P energy: -24.248 tors. eta vs tors. theta energy: -47.582 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -497.073384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.073384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.201323 (E_RNA) where: Base-Base interactions energy: -338.439 where: short stacking energy: -163.109 Base-Backbone interact. energy: -0.619 local terms energy: -158.143703 where: bonds (distance) C4'-P energy: -28.641 bonds (distance) P-C4' energy: -26.553 flat angles C4'-P-C4' energy: -32.734 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -47.022 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: 5 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -479.911895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.911895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.105649 (E_RNA) where: Base-Base interactions energy: -326.384 where: short stacking energy: -151.623 Base-Backbone interact. energy: -0.004 local terms energy: -153.717596 where: bonds (distance) C4'-P energy: -30.397 bonds (distance) P-C4' energy: -25.785 flat angles C4'-P-C4' energy: -32.232 flat angles P-C4'-P energy: -18.444 tors. eta vs tors. theta energy: -46.860 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: 17 Temperature: 1.050000 Total energy: -464.214252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.214252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.326434 (E_RNA) where: Base-Base interactions energy: -318.900 where: short stacking energy: -144.805 Base-Backbone interact. energy: -0.248 local terms energy: -145.178749 where: bonds (distance) C4'-P energy: -24.916 bonds (distance) P-C4' energy: -26.357 flat angles C4'-P-C4' energy: -31.883 flat angles P-C4'-P energy: -20.579 tors. eta vs tors. theta energy: -41.444 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -422.834126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.834126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.236177 (E_RNA) where: Base-Base interactions energy: -296.354 where: short stacking energy: -131.026 Base-Backbone interact. energy: -0.052 local terms energy: -126.830912 where: bonds (distance) C4'-P energy: -25.115 bonds (distance) P-C4' energy: -20.699 flat angles C4'-P-C4' energy: -23.076 flat angles P-C4'-P energy: -25.491 tors. eta vs tors. theta energy: -32.449 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: 9 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -420.929453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.929453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.998222 (E_RNA) where: Base-Base interactions energy: -296.184 where: short stacking energy: -137.801 Base-Backbone interact. energy: -0.078 local terms energy: -124.736555 where: bonds (distance) C4'-P energy: -21.824 bonds (distance) P-C4' energy: -15.060 flat angles C4'-P-C4' energy: -27.995 flat angles P-C4'-P energy: -17.082 tors. eta vs tors. theta energy: -42.776 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -368.490813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.490813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.981201 (E_RNA) where: Base-Base interactions energy: -254.219 where: short stacking energy: -113.131 Base-Backbone interact. energy: 1.951 local terms energy: -116.713213 where: bonds (distance) C4'-P energy: -27.409 bonds (distance) P-C4' energy: -20.715 flat angles C4'-P-C4' energy: -26.949 flat angles P-C4'-P energy: -15.886 tors. eta vs tors. theta energy: -25.754 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: 8, replica: 10 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -391.407816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.407816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.442139 (E_RNA) where: Base-Base interactions energy: -258.755 where: short stacking energy: -111.811 Base-Backbone interact. energy: -0.113 local terms energy: -132.574275 where: bonds (distance) C4'-P energy: -22.344 bonds (distance) P-C4' energy: -27.919 flat angles C4'-P-C4' energy: -28.212 flat angles P-C4'-P energy: -21.934 tors. eta vs tors. theta energy: -32.165 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: 1 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -309.322782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.322782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.465101 (E_RNA) where: Base-Base interactions energy: -210.192 where: short stacking energy: -94.891 Base-Backbone interact. energy: 0.927 local terms energy: -100.200055 where: bonds (distance) C4'-P energy: -20.391 bonds (distance) P-C4' energy: -19.890 flat angles C4'-P-C4' energy: -24.692 flat angles P-C4'-P energy: -12.511 tors. eta vs tors. theta energy: -22.717 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -285.714984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.714984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.801263 (E_RNA) where: Base-Base interactions energy: -180.800 where: short stacking energy: -85.328 Base-Backbone interact. energy: -0.227 local terms energy: -104.773785 where: bonds (distance) C4'-P energy: -16.280 bonds (distance) P-C4' energy: -25.830 flat angles C4'-P-C4' energy: -27.773 flat angles P-C4'-P energy: -14.012 tors. eta vs tors. theta energy: -20.879 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -493.187062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.187062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.187062 (E_RNA) where: Base-Base interactions energy: -339.791 where: short stacking energy: -159.088 Base-Backbone interact. energy: 1.276 local terms energy: -154.671434 where: bonds (distance) C4'-P energy: -26.103 bonds (distance) P-C4' energy: -27.424 flat angles C4'-P-C4' energy: -29.786 flat angles P-C4'-P energy: -23.040 tors. eta vs tors. theta energy: -48.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -477.441115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.441115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.690494 (E_RNA) where: Base-Base interactions energy: -322.911 where: short stacking energy: -155.082 Base-Backbone interact. energy: 0.830 local terms energy: -155.609333 where: bonds (distance) C4'-P energy: -27.387 bonds (distance) P-C4' energy: -31.246 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -22.906 tors. eta vs tors. theta energy: -43.333 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: 3, replica: 5 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -479.719721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.719721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.773993 (E_RNA) where: Base-Base interactions energy: -330.772 where: short stacking energy: -146.578 Base-Backbone interact. energy: -0.007 local terms energy: -148.995873 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -30.835 flat angles C4'-P-C4' energy: -30.621 flat angles P-C4'-P energy: -18.773 tors. eta vs tors. theta energy: -44.676 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: 6 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -463.690768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.690768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.728600 (E_RNA) where: Base-Base interactions energy: -318.687 where: short stacking energy: -145.533 Base-Backbone interact. energy: -0.165 local terms energy: -144.876196 where: bonds (distance) C4'-P energy: -28.494 bonds (distance) P-C4' energy: -24.448 flat angles C4'-P-C4' energy: -25.420 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -43.512 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: 18 Temperature: 1.100000 Total energy: -425.129459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.129459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.130144 (E_RNA) where: Base-Base interactions energy: -281.274 where: short stacking energy: -136.696 Base-Backbone interact. energy: -0.326 local terms energy: -143.529619 where: bonds (distance) C4'-P energy: -23.745 bonds (distance) P-C4' energy: -22.848 flat angles C4'-P-C4' energy: -27.428 flat angles P-C4'-P energy: -24.415 tors. eta vs tors. theta energy: -45.094 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -404.074225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.074225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.128753 (E_RNA) where: Base-Base interactions energy: -264.634 where: short stacking energy: -118.616 Base-Backbone interact. energy: -0.224 local terms energy: -139.270154 where: bonds (distance) C4'-P energy: -29.288 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -24.479 flat angles P-C4'-P energy: -21.929 tors. eta vs tors. theta energy: -36.551 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: 10 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -398.734640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.734640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.745498 (E_RNA) where: Base-Base interactions energy: -274.255 where: short stacking energy: -117.096 Base-Backbone interact. energy: -0.445 local terms energy: -124.046108 where: bonds (distance) C4'-P energy: -15.925 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -26.600 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: -36.826 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: 8 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -361.586952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.586952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.235022 (E_RNA) where: Base-Base interactions energy: -242.631 where: short stacking energy: -106.024 Base-Backbone interact. energy: -0.105 local terms energy: -119.498554 where: bonds (distance) C4'-P energy: -25.417 bonds (distance) P-C4' energy: -23.951 flat angles C4'-P-C4' energy: -26.653 flat angles P-C4'-P energy: -15.470 tors. eta vs tors. theta energy: -28.007 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -334.834102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.834102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.996012 (E_RNA) where: Base-Base interactions energy: -215.749 where: short stacking energy: -90.937 Base-Backbone interact. energy: -0.248 local terms energy: -118.999807 where: bonds (distance) C4'-P energy: -30.474 bonds (distance) P-C4' energy: -22.373 flat angles C4'-P-C4' energy: -28.932 flat angles P-C4'-P energy: -15.306 tors. eta vs tors. theta energy: -21.914 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -285.250662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.250662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.292257 (E_RNA) where: Base-Base interactions energy: -176.554 where: short stacking energy: -80.386 Base-Backbone interact. energy: -0.580 local terms energy: -108.158097 where: bonds (distance) C4'-P energy: -20.690 bonds (distance) P-C4' energy: -27.269 flat angles C4'-P-C4' energy: -28.239 flat angles P-C4'-P energy: -15.140 tors. eta vs tors. theta energy: -16.821 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -491.891481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.891481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.891481 (E_RNA) where: Base-Base interactions energy: -342.210 where: short stacking energy: -152.746 Base-Backbone interact. energy: -1.158 local terms energy: -148.523503 where: bonds (distance) C4'-P energy: -26.357 bonds (distance) P-C4' energy: -29.840 flat angles C4'-P-C4' energy: -30.085 flat angles P-C4'-P energy: -18.665 tors. eta vs tors. theta energy: -43.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -477.725793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.725793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.757929 (E_RNA) where: Base-Base interactions energy: -321.121 where: short stacking energy: -144.585 Base-Backbone interact. energy: -0.325 local terms energy: -156.311916 where: bonds (distance) C4'-P energy: -26.484 bonds (distance) P-C4' energy: -26.942 flat angles C4'-P-C4' energy: -33.434 flat angles P-C4'-P energy: -26.466 tors. eta vs tors. theta energy: -42.986 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -472.100681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.100681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.169757 (E_RNA) where: Base-Base interactions energy: -329.406 where: short stacking energy: -155.883 Base-Backbone interact. energy: -0.093 local terms energy: -142.670949 where: bonds (distance) C4'-P energy: -24.265 bonds (distance) P-C4' energy: -25.918 flat angles C4'-P-C4' energy: -27.633 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -42.129 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: 6 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -453.961846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.961846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.043728 (E_RNA) where: Base-Base interactions energy: -308.696 where: short stacking energy: -137.694 Base-Backbone interact. energy: -0.006 local terms energy: -145.341704 where: bonds (distance) C4'-P energy: -19.138 bonds (distance) P-C4' energy: -28.128 flat angles C4'-P-C4' energy: -34.448 flat angles P-C4'-P energy: -17.240 tors. eta vs tors. theta energy: -46.388 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: 9 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -425.293180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.293180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.387271 (E_RNA) where: Base-Base interactions energy: -283.898 where: short stacking energy: -138.857 Base-Backbone interact. energy: 0.205 local terms energy: -141.694721 where: bonds (distance) C4'-P energy: -26.261 bonds (distance) P-C4' energy: -22.345 flat angles C4'-P-C4' energy: -26.819 flat angles P-C4'-P energy: -22.256 tors. eta vs tors. theta energy: -44.013 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: 7 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -452.483597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.483597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.685162 (E_RNA) where: Base-Base interactions energy: -315.908 where: short stacking energy: -144.728 Base-Backbone interact. energy: -0.012 local terms energy: -136.765169 where: bonds (distance) C4'-P energy: -23.116 bonds (distance) P-C4' energy: -21.514 flat angles C4'-P-C4' energy: -27.263 flat angles P-C4'-P energy: -20.532 tors. eta vs tors. theta energy: -44.341 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: 19 Temperature: 1.200000 Total energy: -398.134379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.134379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.135770 (E_RNA) where: Base-Base interactions energy: -264.912 where: short stacking energy: -126.786 Base-Backbone interact. energy: -0.300 local terms energy: -132.923870 where: bonds (distance) C4'-P energy: -21.331 bonds (distance) P-C4' energy: -28.203 flat angles C4'-P-C4' energy: -23.273 flat angles P-C4'-P energy: -24.831 tors. eta vs tors. theta energy: -35.286 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -388.021239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.021239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.074382 (E_RNA) where: Base-Base interactions energy: -265.355 where: short stacking energy: -114.856 Base-Backbone interact. energy: -2.435 local terms energy: -120.283860 where: bonds (distance) C4'-P energy: -21.202 bonds (distance) P-C4' energy: -21.421 flat angles C4'-P-C4' energy: -25.456 flat angles P-C4'-P energy: -21.097 tors. eta vs tors. theta energy: -31.108 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -319.904922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.904922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.101942 (E_RNA) where: Base-Base interactions energy: -210.360 where: short stacking energy: -97.060 Base-Backbone interact. energy: -0.028 local terms energy: -109.714066 where: bonds (distance) C4'-P energy: -25.662 bonds (distance) P-C4' energy: -27.487 flat angles C4'-P-C4' energy: -21.884 flat angles P-C4'-P energy: -15.401 tors. eta vs tors. theta energy: -19.279 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: 3 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -273.795057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.795057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.829153 (E_RNA) where: Base-Base interactions energy: -177.780 where: short stacking energy: -82.273 Base-Backbone interact. energy: -0.981 local terms energy: -95.067655 where: bonds (distance) C4'-P energy: -13.688 bonds (distance) P-C4' energy: -24.207 flat angles C4'-P-C4' energy: -23.037 flat angles P-C4'-P energy: -13.377 tors. eta vs tors. theta energy: -20.758 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: 5 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -475.093671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.093671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.114156 (E_RNA) where: Base-Base interactions energy: -329.731 where: short stacking energy: -147.677 Base-Backbone interact. energy: -0.280 local terms energy: -145.102952 where: bonds (distance) C4'-P energy: -26.785 bonds (distance) P-C4' energy: -25.702 flat angles C4'-P-C4' energy: -26.769 flat angles P-C4'-P energy: -24.065 tors. eta vs tors. theta energy: -41.782 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: 4 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -486.582254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.582254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.616950 (E_RNA) where: Base-Base interactions energy: -330.937 where: short stacking energy: -147.301 Base-Backbone interact. energy: 0.355 local terms energy: -156.034669 where: bonds (distance) C4'-P energy: -25.647 bonds (distance) P-C4' energy: -25.679 flat angles C4'-P-C4' energy: -32.553 flat angles P-C4'-P energy: -25.028 tors. eta vs tors. theta energy: -47.127 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: 6 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -462.042817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.042817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.118934 (E_RNA) where: Base-Base interactions energy: -314.843 where: short stacking energy: -145.175 Base-Backbone interact. energy: -0.350 local terms energy: -146.925856 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -24.464 flat angles C4'-P-C4' energy: -30.406 flat angles P-C4'-P energy: -24.785 tors. eta vs tors. theta energy: -41.206 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: 2 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -466.099812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.099812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.108687 (E_RNA) where: Base-Base interactions energy: -320.342 where: short stacking energy: -146.073 Base-Backbone interact. energy: -0.597 local terms energy: -145.170458 where: bonds (distance) C4'-P energy: -23.583 bonds (distance) P-C4' energy: -27.526 flat angles C4'-P-C4' energy: -28.928 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -43.606 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -414.253189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.253189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.370999 (E_RNA) where: Base-Base interactions energy: -285.411 where: short stacking energy: -131.161 Base-Backbone interact. energy: -2.263 local terms energy: -126.696138 where: bonds (distance) C4'-P energy: -24.669 bonds (distance) P-C4' energy: -24.163 flat angles C4'-P-C4' energy: -24.824 flat angles P-C4'-P energy: -17.293 tors. eta vs tors. theta energy: -35.746 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: 7 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -403.799758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.799758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.895370 (E_RNA) where: Base-Base interactions energy: -277.298 where: short stacking energy: -122.371 Base-Backbone interact. energy: -0.618 local terms energy: -125.979694 where: bonds (distance) C4'-P energy: -18.435 bonds (distance) P-C4' energy: -23.740 flat angles C4'-P-C4' energy: -29.373 flat angles P-C4'-P energy: -18.349 tors. eta vs tors. theta energy: -36.083 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: 10 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -407.393114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.393114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.594425 (E_RNA) where: Base-Base interactions energy: -281.951 where: short stacking energy: -127.481 Base-Backbone interact. energy: -1.232 local terms energy: -124.411087 where: bonds (distance) C4'-P energy: -20.909 bonds (distance) P-C4' energy: -26.068 flat angles C4'-P-C4' energy: -27.499 flat angles P-C4'-P energy: -10.967 tors. eta vs tors. theta energy: -38.968 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -376.401220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.401220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.528269 (E_RNA) where: Base-Base interactions energy: -256.158 where: short stacking energy: -118.048 Base-Backbone interact. energy: -0.203 local terms energy: -120.167301 where: bonds (distance) C4'-P energy: -19.027 bonds (distance) P-C4' energy: -23.385 flat angles C4'-P-C4' energy: -28.147 flat angles P-C4'-P energy: -17.540 tors. eta vs tors. theta energy: -32.068 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: 1 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -349.652440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.652440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.722034 (E_RNA) where: Base-Base interactions energy: -239.521 where: short stacking energy: -111.942 Base-Backbone interact. energy: 0.495 local terms energy: -110.695878 where: bonds (distance) C4'-P energy: -17.555 bonds (distance) P-C4' energy: -22.994 flat angles C4'-P-C4' energy: -21.915 flat angles P-C4'-P energy: -19.162 tors. eta vs tors. theta energy: -29.071 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: 3 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -283.378029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.378029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.548442 (E_RNA) where: Base-Base interactions energy: -182.784 where: short stacking energy: -93.290 Base-Backbone interact. energy: -0.201 local terms energy: -100.564195 where: bonds (distance) C4'-P energy: -19.005 bonds (distance) P-C4' energy: -18.658 flat angles C4'-P-C4' energy: -26.992 flat angles P-C4'-P energy: -14.494 tors. eta vs tors. theta energy: -21.415 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -482.276888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.276888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.277456 (E_RNA) where: Base-Base interactions energy: -331.064 where: short stacking energy: -148.752 Base-Backbone interact. energy: -0.263 local terms energy: -150.950000 where: bonds (distance) C4'-P energy: -26.221 bonds (distance) P-C4' energy: -29.156 flat angles C4'-P-C4' energy: -31.621 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: -43.362 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: 4 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -478.367092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.367092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.376620 (E_RNA) where: Base-Base interactions energy: -328.758 where: short stacking energy: -155.583 Base-Backbone interact. energy: -0.095 local terms energy: -149.523192 where: bonds (distance) C4'-P energy: -23.972 bonds (distance) P-C4' energy: -24.607 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -46.229 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: 6 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -456.573216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.573216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.644649 (E_RNA) where: Base-Base interactions energy: -316.775 where: short stacking energy: -142.417 Base-Backbone interact. energy: -0.286 local terms energy: -139.584055 where: bonds (distance) C4'-P energy: -29.433 bonds (distance) P-C4' energy: -24.646 flat angles C4'-P-C4' energy: -30.262 flat angles P-C4'-P energy: -16.823 tors. eta vs tors. theta energy: -38.420 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -441.578307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.578307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.886002 (E_RNA) where: Base-Base interactions energy: -300.689 where: short stacking energy: -135.586 Base-Backbone interact. energy: -0.752 local terms energy: -140.444336 where: bonds (distance) C4'-P energy: -28.632 bonds (distance) P-C4' energy: -26.869 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -17.303 tors. eta vs tors. theta energy: -35.663 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -463.165840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.165840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.267411 (E_RNA) where: Base-Base interactions energy: -326.449 where: short stacking energy: -150.822 Base-Backbone interact. energy: -0.121 local terms energy: -136.696930 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -20.766 flat angles C4'-P-C4' energy: -29.232 flat angles P-C4'-P energy: -18.758 tors. eta vs tors. theta energy: -41.499 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -424.596508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.596508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.748353 (E_RNA) where: Base-Base interactions energy: -290.309 where: short stacking energy: -137.468 Base-Backbone interact. energy: 0.181 local terms energy: -134.619997 where: bonds (distance) C4'-P energy: -26.002 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -25.660 flat angles P-C4'-P energy: -15.272 tors. eta vs tors. theta energy: -41.341 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: 7, replica: 7 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -407.614588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.614588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.742976 (E_RNA) where: Base-Base interactions energy: -279.278 where: short stacking energy: -132.030 Base-Backbone interact. energy: -1.046 local terms energy: -127.418755 where: bonds (distance) C4'-P energy: -14.533 bonds (distance) P-C4' energy: -25.626 flat angles C4'-P-C4' energy: -28.308 flat angles P-C4'-P energy: -20.436 tors. eta vs tors. theta energy: -38.516 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: 8 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -402.592348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.592348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.592348 (E_RNA) where: Base-Base interactions energy: -266.156 where: short stacking energy: -120.626 Base-Backbone interact. energy: -0.122 local terms energy: -136.313403 where: bonds (distance) C4'-P energy: -27.361 bonds (distance) P-C4' energy: -24.515 flat angles C4'-P-C4' energy: -28.031 flat angles P-C4'-P energy: -22.335 tors. eta vs tors. theta energy: -34.072 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -353.747981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.747981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.782989 (E_RNA) where: Base-Base interactions energy: -237.601 where: short stacking energy: -104.718 Base-Backbone interact. energy: -0.036 local terms energy: -116.146022 where: bonds (distance) C4'-P energy: -19.488 bonds (distance) P-C4' energy: -25.956 flat angles C4'-P-C4' energy: -25.199 flat angles P-C4'-P energy: -23.537 tors. eta vs tors. theta energy: -21.966 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -292.799646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.799646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.889131 (E_RNA) where: Base-Base interactions energy: -194.206 where: short stacking energy: -93.713 Base-Backbone interact. energy: -1.037 local terms energy: -97.645831 where: bonds (distance) C4'-P energy: -24.693 bonds (distance) P-C4' energy: -17.516 flat angles C4'-P-C4' energy: -25.456 flat angles P-C4'-P energy: -10.745 tors. eta vs tors. theta energy: -19.236 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -482.054948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.054948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.062870 (E_RNA) where: Base-Base interactions energy: -328.724 where: short stacking energy: -153.156 Base-Backbone interact. energy: -0.006 local terms energy: -153.332333 where: bonds (distance) C4'-P energy: -27.685 bonds (distance) P-C4' energy: -27.471 flat angles C4'-P-C4' energy: -31.132 flat angles P-C4'-P energy: -21.929 tors. eta vs tors. theta energy: -45.115 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -491.609659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.609659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.852516 (E_RNA) where: Base-Base interactions energy: -339.038 where: short stacking energy: -157.093 Base-Backbone interact. energy: -0.814 local terms energy: -152.000722 where: bonds (distance) C4'-P energy: -29.597 bonds (distance) P-C4' energy: -25.615 flat angles C4'-P-C4' energy: -29.012 flat angles P-C4'-P energy: -23.437 tors. eta vs tors. theta energy: -44.339 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -471.580211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.580211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.580211 (E_RNA) where: Base-Base interactions energy: -314.994 where: short stacking energy: -145.266 Base-Backbone interact. energy: -0.006 local terms energy: -156.580640 where: bonds (distance) C4'-P energy: -27.314 bonds (distance) P-C4' energy: -27.811 flat angles C4'-P-C4' energy: -33.477 flat angles P-C4'-P energy: -22.982 tors. eta vs tors. theta energy: -44.997 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -458.013462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.013462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.062197 (E_RNA) where: Base-Base interactions energy: -324.129 where: short stacking energy: -151.250 Base-Backbone interact. energy: -0.795 local terms energy: -133.138018 where: bonds (distance) C4'-P energy: -20.103 bonds (distance) P-C4' energy: -23.416 flat angles C4'-P-C4' energy: -28.785 flat angles P-C4'-P energy: -18.834 tors. eta vs tors. theta energy: -42.000 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: 22 Temperature: 1.100000 Total energy: -439.925163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.925163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.033768 (E_RNA) where: Base-Base interactions energy: -302.036 where: short stacking energy: -140.879 Base-Backbone interact. energy: -0.957 local terms energy: -137.040697 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -27.074 flat angles C4'-P-C4' energy: -24.741 flat angles P-C4'-P energy: -18.731 tors. eta vs tors. theta energy: -41.660 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: 10 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -445.685202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.685202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.773373 (E_RNA) where: Base-Base interactions energy: -305.972 where: short stacking energy: -144.189 Base-Backbone interact. energy: -0.326 local terms energy: -139.475797 where: bonds (distance) C4'-P energy: -22.755 bonds (distance) P-C4' energy: -24.953 flat angles C4'-P-C4' energy: -29.629 flat angles P-C4'-P energy: -19.648 tors. eta vs tors. theta energy: -42.491 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -407.344777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.344777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.381194 (E_RNA) where: Base-Base interactions energy: -280.737 where: short stacking energy: -125.751 Base-Backbone interact. energy: 0.834 local terms energy: -127.478161 where: bonds (distance) C4'-P energy: -18.519 bonds (distance) P-C4' energy: -26.401 flat angles C4'-P-C4' energy: -25.559 flat angles P-C4'-P energy: -15.843 tors. eta vs tors. theta energy: -41.157 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: 7 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -389.257868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.257868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.429032 (E_RNA) where: Base-Base interactions energy: -277.926 where: short stacking energy: -131.894 Base-Backbone interact. energy: -0.103 local terms energy: -111.400077 where: bonds (distance) C4'-P energy: -18.293 bonds (distance) P-C4' energy: -22.248 flat angles C4'-P-C4' energy: -25.368 flat angles P-C4'-P energy: -10.650 tors. eta vs tors. theta energy: -34.841 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -344.395859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.395859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.019893 (E_RNA) where: Base-Base interactions energy: -222.941 where: short stacking energy: -105.075 Base-Backbone interact. energy: 0.370 local terms energy: -122.448578 where: bonds (distance) C4'-P energy: -23.406 bonds (distance) P-C4' energy: -21.390 flat angles C4'-P-C4' energy: -26.934 flat angles P-C4'-P energy: -18.722 tors. eta vs tors. theta energy: -31.997 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -318.644439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.644439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.699065 (E_RNA) where: Base-Base interactions energy: -223.108 where: short stacking energy: -101.281 Base-Backbone interact. energy: -0.309 local terms energy: -95.282347 where: bonds (distance) C4'-P energy: -17.862 bonds (distance) P-C4' energy: -20.396 flat angles C4'-P-C4' energy: -11.815 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -22.645 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: 4 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -491.954814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.954814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.025847 (E_RNA) where: Base-Base interactions energy: -338.663 where: short stacking energy: -160.237 Base-Backbone interact. energy: -0.915 local terms energy: -152.448112 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -28.060 flat angles C4'-P-C4' energy: -31.476 flat angles P-C4'-P energy: -20.591 tors. eta vs tors. theta energy: -46.981 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -478.915679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.915679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.982290 (E_RNA) where: Base-Base interactions energy: -332.563 where: short stacking energy: -146.801 Base-Backbone interact. energy: -0.281 local terms energy: -146.138490 where: bonds (distance) C4'-P energy: -22.457 bonds (distance) P-C4' energy: -27.533 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -18.504 tors. eta vs tors. theta energy: -46.273 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: 5 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -469.995491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.995491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.063352 (E_RNA) where: Base-Base interactions energy: -324.776 where: short stacking energy: -145.407 Base-Backbone interact. energy: -0.366 local terms energy: -144.921624 where: bonds (distance) C4'-P energy: -27.652 bonds (distance) P-C4' energy: -28.369 flat angles C4'-P-C4' energy: -28.123 flat angles P-C4'-P energy: -20.212 tors. eta vs tors. theta energy: -40.565 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: 23 Temperature: 1.050000 Total energy: -469.949495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.949495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.081999 (E_RNA) where: Base-Base interactions energy: -323.718 where: short stacking energy: -141.208 Base-Backbone interact. energy: -0.302 local terms energy: -146.061775 where: bonds (distance) C4'-P energy: -27.271 bonds (distance) P-C4' energy: -26.790 flat angles C4'-P-C4' energy: -29.270 flat angles P-C4'-P energy: -18.438 tors. eta vs tors. theta energy: -44.292 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: 9 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -476.499605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.499605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.581680 (E_RNA) where: Base-Base interactions energy: -320.432 where: short stacking energy: -143.182 Base-Backbone interact. energy: -0.000 local terms energy: -156.149060 where: bonds (distance) C4'-P energy: -30.415 bonds (distance) P-C4' energy: -27.312 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -22.374 tors. eta vs tors. theta energy: -44.943 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -446.868878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.868878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.033652 (E_RNA) where: Base-Base interactions energy: -303.626 where: short stacking energy: -135.644 Base-Backbone interact. energy: -0.037 local terms energy: -143.371301 where: bonds (distance) C4'-P energy: -21.898 bonds (distance) P-C4' energy: -26.988 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -21.709 tors. eta vs tors. theta energy: -40.860 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -403.377101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.377101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.489752 (E_RNA) where: Base-Base interactions energy: -280.114 where: short stacking energy: -134.454 Base-Backbone interact. energy: -0.324 local terms energy: -123.051912 where: bonds (distance) C4'-P energy: -23.491 bonds (distance) P-C4' energy: -20.067 flat angles C4'-P-C4' energy: -32.418 flat angles P-C4'-P energy: -14.320 tors. eta vs tors. theta energy: -32.756 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: 7 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -337.452777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.452777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.556591 (E_RNA) where: Base-Base interactions energy: -223.485 where: short stacking energy: -102.560 Base-Backbone interact. energy: 0.698 local terms energy: -114.769600 where: bonds (distance) C4'-P energy: -22.317 bonds (distance) P-C4' energy: -23.028 flat angles C4'-P-C4' energy: -25.651 flat angles P-C4'-P energy: -19.897 tors. eta vs tors. theta energy: -23.877 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -302.754205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.754205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.916792 (E_RNA) where: Base-Base interactions energy: -198.712 where: short stacking energy: -94.913 Base-Backbone interact. energy: -1.301 local terms energy: -102.904001 where: bonds (distance) C4'-P energy: -27.052 bonds (distance) P-C4' energy: -21.820 flat angles C4'-P-C4' energy: -23.148 flat angles P-C4'-P energy: -14.110 tors. eta vs tors. theta energy: -16.774 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: 3 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -326.682926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.682926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.777275 (E_RNA) where: Base-Base interactions energy: -209.939 where: short stacking energy: -95.499 Base-Backbone interact. energy: -0.943 local terms energy: -115.896207 where: bonds (distance) C4'-P energy: -20.887 bonds (distance) P-C4' energy: -26.814 flat angles C4'-P-C4' energy: -27.011 flat angles P-C4'-P energy: -18.877 tors. eta vs tors. theta energy: -22.308 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -489.595561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.595561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.669992 (E_RNA) where: Base-Base interactions energy: -337.207 where: short stacking energy: -163.140 Base-Backbone interact. energy: -0.077 local terms energy: -152.386696 where: bonds (distance) C4'-P energy: -26.712 bonds (distance) P-C4' energy: -30.129 flat angles C4'-P-C4' energy: -29.888 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -45.339 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: 4 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -473.206488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.206488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.251735 (E_RNA) where: Base-Base interactions energy: -327.500 where: short stacking energy: -147.638 Base-Backbone interact. energy: -0.001 local terms energy: -145.750804 where: bonds (distance) C4'-P energy: -29.036 bonds (distance) P-C4' energy: -22.577 flat angles C4'-P-C4' energy: -28.735 flat angles P-C4'-P energy: -19.877 tors. eta vs tors. theta energy: -45.526 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: 24 Temperature: 1.000000 Total energy: -479.707015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.707015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.722168 (E_RNA) where: Base-Base interactions energy: -333.064 where: short stacking energy: -149.395 Base-Backbone interact. energy: -0.015 local terms energy: -146.643642 where: bonds (distance) C4'-P energy: -27.094 bonds (distance) P-C4' energy: -30.631 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -16.463 tors. eta vs tors. theta energy: -43.215 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -461.583356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.583356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.640805 (E_RNA) where: Base-Base interactions energy: -320.017 where: short stacking energy: -145.204 Base-Backbone interact. energy: -0.045 local terms energy: -141.579394 where: bonds (distance) C4'-P energy: -20.591 bonds (distance) P-C4' energy: -26.563 flat angles C4'-P-C4' energy: -25.991 flat angles P-C4'-P energy: -25.089 tors. eta vs tors. theta energy: -43.345 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -451.904608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.904608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.188975 (E_RNA) where: Base-Base interactions energy: -305.589 where: short stacking energy: -137.773 Base-Backbone interact. energy: -0.020 local terms energy: -146.579720 where: bonds (distance) C4'-P energy: -23.294 bonds (distance) P-C4' energy: -25.494 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -22.783 tors. eta vs tors. theta energy: -44.929 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: 6, replica: 10 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -457.725465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.725465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.781983 (E_RNA) where: Base-Base interactions energy: -302.231 where: short stacking energy: -145.071 Base-Backbone interact. energy: -1.376 local terms energy: -154.174825 where: bonds (distance) C4'-P energy: -19.742 bonds (distance) P-C4' energy: -27.300 flat angles C4'-P-C4' energy: -33.595 flat angles P-C4'-P energy: -25.835 tors. eta vs tors. theta energy: -47.703 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: 24 Temperature: 1.200000 Total energy: -365.440870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.440870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.500992 (E_RNA) where: Base-Base interactions energy: -236.590 where: short stacking energy: -119.256 Base-Backbone interact. energy: 0.962 local terms energy: -129.872246 where: bonds (distance) C4'-P energy: -20.646 bonds (distance) P-C4' energy: -24.830 flat angles C4'-P-C4' energy: -28.660 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -32.999 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: 8 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -374.166177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.166177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.273896 (E_RNA) where: Base-Base interactions energy: -252.749 where: short stacking energy: -117.568 Base-Backbone interact. energy: -0.052 local terms energy: -121.473370 where: bonds (distance) C4'-P energy: -28.556 bonds (distance) P-C4' energy: -20.851 flat angles C4'-P-C4' energy: -23.218 flat angles P-C4'-P energy: -12.304 tors. eta vs tors. theta energy: -36.544 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: 24 Temperature: 1.300000 Total energy: -316.640500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.640500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.726583 (E_RNA) where: Base-Base interactions energy: -212.490 where: short stacking energy: -96.434 Base-Backbone interact. energy: 0.526 local terms energy: -104.762429 where: bonds (distance) C4'-P energy: -24.919 bonds (distance) P-C4' energy: -22.778 flat angles C4'-P-C4' energy: -19.817 flat angles P-C4'-P energy: -18.829 tors. eta vs tors. theta energy: -18.419 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: 1 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -288.048707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.048707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.172833 (E_RNA) where: Base-Base interactions energy: -193.096 where: short stacking energy: -86.528 Base-Backbone interact. energy: -0.249 local terms energy: -94.828422 where: bonds (distance) C4'-P energy: -21.931 bonds (distance) P-C4' energy: -22.062 flat angles C4'-P-C4' energy: -19.164 flat angles P-C4'-P energy: -17.073 tors. eta vs tors. theta energy: -14.599 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: 6 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -484.301813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.301813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.630540 (E_RNA) where: Base-Base interactions energy: -334.218 where: short stacking energy: -151.512 Base-Backbone interact. energy: -0.096 local terms energy: -150.315751 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -32.508 flat angles P-C4'-P energy: -20.292 tors. eta vs tors. theta energy: -44.315 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: 2 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -480.755576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.755576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.883356 (E_RNA) where: Base-Base interactions energy: -337.164 where: short stacking energy: -160.133 Base-Backbone interact. energy: -0.024 local terms energy: -143.694531 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -25.563 flat angles C4'-P-C4' energy: -27.012 flat angles P-C4'-P energy: -22.300 tors. eta vs tors. theta energy: -45.574 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: 4 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -471.901172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.901172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.936768 (E_RNA) where: Base-Base interactions energy: -324.710 where: short stacking energy: -142.869 Base-Backbone interact. energy: 0.079 local terms energy: -147.306064 where: bonds (distance) C4'-P energy: -25.252 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -30.611 flat angles P-C4'-P energy: -23.369 tors. eta vs tors. theta energy: -43.436 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -466.533578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.533578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.654416 (E_RNA) where: Base-Base interactions energy: -315.395 where: short stacking energy: -145.850 Base-Backbone interact. energy: -0.005 local terms energy: -151.254355 where: bonds (distance) C4'-P energy: -20.671 bonds (distance) P-C4' energy: -28.910 flat angles C4'-P-C4' energy: -34.330 flat angles P-C4'-P energy: -24.555 tors. eta vs tors. theta energy: -42.788 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: 9 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -443.876259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.876259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.638349 (E_RNA) where: Base-Base interactions energy: -304.967 where: short stacking energy: -142.820 Base-Backbone interact. energy: -0.144 local terms energy: -139.527305 where: bonds (distance) C4'-P energy: -20.899 bonds (distance) P-C4' energy: -24.615 flat angles C4'-P-C4' energy: -28.501 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -42.798 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -451.258045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.258045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.271826 (E_RNA) where: Base-Base interactions energy: -307.477 where: short stacking energy: -136.834 Base-Backbone interact. energy: -0.020 local terms energy: -143.774878 where: bonds (distance) C4'-P energy: -29.291 bonds (distance) P-C4' energy: -23.361 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -21.345 tors. eta vs tors. theta energy: -38.353 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -327.414220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.414220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.490757 (E_RNA) where: Base-Base interactions energy: -212.747 where: short stacking energy: -96.723 Base-Backbone interact. energy: -0.685 local terms energy: -114.059305 where: bonds (distance) C4'-P energy: -21.195 bonds (distance) P-C4' energy: -22.215 flat angles C4'-P-C4' energy: -26.854 flat angles P-C4'-P energy: -19.547 tors. eta vs tors. theta energy: -24.248 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: 8 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -385.916940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.916940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.966699 (E_RNA) where: Base-Base interactions energy: -258.669 where: short stacking energy: -116.131 Base-Backbone interact. energy: -0.103 local terms energy: -127.194228 where: bonds (distance) C4'-P energy: -21.262 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -28.917 flat angles P-C4'-P energy: -21.048 tors. eta vs tors. theta energy: -30.503 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -292.402231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.402231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.484179 (E_RNA) where: Base-Base interactions energy: -199.990 where: short stacking energy: -83.510 Base-Backbone interact. energy: -1.224 local terms energy: -91.270221 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -19.728 flat angles C4'-P-C4' energy: -23.146 flat angles P-C4'-P energy: -13.768 tors. eta vs tors. theta energy: -11.958 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -281.306783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.306783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.573737 (E_RNA) where: Base-Base interactions energy: -188.038 where: short stacking energy: -81.316 Base-Backbone interact. energy: 0.526 local terms energy: -94.061742 where: bonds (distance) C4'-P energy: -23.497 bonds (distance) P-C4' energy: -23.078 flat angles C4'-P-C4' energy: -26.655 flat angles P-C4'-P energy: -4.443 tors. eta vs tors. theta energy: -16.389 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: 2 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -495.111781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.111781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.133703 (E_RNA) where: Base-Base interactions energy: -337.738 where: short stacking energy: -149.208 Base-Backbone interact. energy: -0.131 local terms energy: -157.265166 where: bonds (distance) C4'-P energy: -28.903 bonds (distance) P-C4' energy: -32.309 flat angles C4'-P-C4' energy: -30.281 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -46.334 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: 6 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -477.763243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.763243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.824901 (E_RNA) where: Base-Base interactions energy: -316.025 where: short stacking energy: -152.997 Base-Backbone interact. energy: -0.002 local terms energy: -161.797472 where: bonds (distance) C4'-P energy: -33.466 bonds (distance) P-C4' energy: -27.926 flat angles C4'-P-C4' energy: -31.853 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -44.833 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: 5 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -465.963954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.963954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.180269 (E_RNA) where: Base-Base interactions energy: -318.227 where: short stacking energy: -144.980 Base-Backbone interact. energy: -0.737 local terms energy: -147.215631 where: bonds (distance) C4'-P energy: -27.118 bonds (distance) P-C4' energy: -26.031 flat angles C4'-P-C4' energy: -31.427 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -39.837 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: 4 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -476.961421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.961421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.144792 (E_RNA) where: Base-Base interactions energy: -328.122 where: short stacking energy: -143.327 Base-Backbone interact. energy: -0.023 local terms energy: -148.999945 where: bonds (distance) C4'-P energy: -26.937 bonds (distance) P-C4' energy: -31.034 flat angles C4'-P-C4' energy: -27.406 flat angles P-C4'-P energy: -21.251 tors. eta vs tors. theta energy: -42.373 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: 10 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -445.393363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.393363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.401451 (E_RNA) where: Base-Base interactions energy: -313.716 where: short stacking energy: -133.789 Base-Backbone interact. energy: -0.914 local terms energy: -130.771855 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -22.436 flat angles C4'-P-C4' energy: -28.540 flat angles P-C4'-P energy: -21.511 tors. eta vs tors. theta energy: -35.701 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -404.908829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.908829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.007288 (E_RNA) where: Base-Base interactions energy: -283.507 where: short stacking energy: -127.785 Base-Backbone interact. energy: -0.204 local terms energy: -121.296445 where: bonds (distance) C4'-P energy: -13.408 bonds (distance) P-C4' energy: -29.923 flat angles C4'-P-C4' energy: -32.149 flat angles P-C4'-P energy: -13.962 tors. eta vs tors. theta energy: -31.854 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: 8 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -394.559761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.559761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.629610 (E_RNA) where: Base-Base interactions energy: -267.000 where: short stacking energy: -124.474 Base-Backbone interact. energy: -0.013 local terms energy: -127.616477 where: bonds (distance) C4'-P energy: -18.395 bonds (distance) P-C4' energy: -27.978 flat angles C4'-P-C4' energy: -30.473 flat angles P-C4'-P energy: -13.933 tors. eta vs tors. theta energy: -36.838 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -348.809796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.809796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.927128 (E_RNA) where: Base-Base interactions energy: -238.582 where: short stacking energy: -112.103 Base-Backbone interact. energy: -0.241 local terms energy: -110.103640 where: bonds (distance) C4'-P energy: -22.158 bonds (distance) P-C4' energy: -26.389 flat angles C4'-P-C4' energy: -24.533 flat angles P-C4'-P energy: -11.708 tors. eta vs tors. theta energy: -25.317 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: 9, replica: 3 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -315.345683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.345683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.513272 (E_RNA) where: Base-Base interactions energy: -220.248 where: short stacking energy: -102.634 Base-Backbone interact. energy: -0.348 local terms energy: -94.917107 where: bonds (distance) C4'-P energy: -14.656 bonds (distance) P-C4' energy: -13.737 flat angles C4'-P-C4' energy: -27.893 flat angles P-C4'-P energy: -11.257 tors. eta vs tors. theta energy: -27.374 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: 1 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -306.947550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.947550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.006344 (E_RNA) where: Base-Base interactions energy: -193.268 where: short stacking energy: -90.861 Base-Backbone interact. energy: 0.338 local terms energy: -114.076793 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -26.380 flat angles C4'-P-C4' energy: -18.539 flat angles P-C4'-P energy: -21.456 tors. eta vs tors. theta energy: -24.681 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -495.391905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.391905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.403245 (E_RNA) where: Base-Base interactions energy: -341.055 where: short stacking energy: -161.088 Base-Backbone interact. energy: -0.360 local terms energy: -153.988421 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -30.857 flat angles C4'-P-C4' energy: -29.780 flat angles P-C4'-P energy: -24.709 tors. eta vs tors. theta energy: -44.055 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: 6 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -484.422473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.422473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.464294 (E_RNA) where: Base-Base interactions energy: -332.940 where: short stacking energy: -156.828 Base-Backbone interact. energy: 1.876 local terms energy: -153.400028 where: bonds (distance) C4'-P energy: -26.974 bonds (distance) P-C4' energy: -27.638 flat angles C4'-P-C4' energy: -33.877 flat angles P-C4'-P energy: -18.916 tors. eta vs tors. theta energy: -45.995 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: 27 Temperature: 1.000000 Total energy: -480.170502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.170502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.231458 (E_RNA) where: Base-Base interactions energy: -325.544 where: short stacking energy: -153.385 Base-Backbone interact. energy: -0.580 local terms energy: -154.106514 where: bonds (distance) C4'-P energy: -26.067 bonds (distance) P-C4' energy: -31.331 flat angles C4'-P-C4' energy: -28.933 flat angles P-C4'-P energy: -20.512 tors. eta vs tors. theta energy: -47.263 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: 4 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -461.229311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.229311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.229311 (E_RNA) where: Base-Base interactions energy: -319.523 where: short stacking energy: -144.219 Base-Backbone interact. energy: -0.016 local terms energy: -141.690804 where: bonds (distance) C4'-P energy: -25.292 bonds (distance) P-C4' energy: -27.922 flat angles C4'-P-C4' energy: -31.580 flat angles P-C4'-P energy: -14.719 tors. eta vs tors. theta energy: -42.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -443.172803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.172803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.234649 (E_RNA) where: Base-Base interactions energy: -309.221 where: short stacking energy: -136.645 Base-Backbone interact. energy: -0.117 local terms energy: -133.895997 where: bonds (distance) C4'-P energy: -27.173 bonds (distance) P-C4' energy: -22.628 flat angles C4'-P-C4' energy: -25.405 flat angles P-C4'-P energy: -18.732 tors. eta vs tors. theta energy: -39.959 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: 8 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -414.452615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.452615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.517171 (E_RNA) where: Base-Base interactions energy: -274.422 where: short stacking energy: -132.606 Base-Backbone interact. energy: -0.111 local terms energy: -139.983527 where: bonds (distance) C4'-P energy: -24.561 bonds (distance) P-C4' energy: -28.201 flat angles C4'-P-C4' energy: -30.974 flat angles P-C4'-P energy: -19.458 tors. eta vs tors. theta energy: -36.789 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: 27 Temperature: 1.200000 Total energy: -375.463268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.463268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.565246 (E_RNA) where: Base-Base interactions energy: -248.359 where: short stacking energy: -109.346 Base-Backbone interact. energy: -0.859 local terms energy: -126.347439 where: bonds (distance) C4'-P energy: -22.735 bonds (distance) P-C4' energy: -28.521 flat angles C4'-P-C4' energy: -23.344 flat angles P-C4'-P energy: -22.600 tors. eta vs tors. theta energy: -29.148 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: 7 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -357.303295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.303295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.765130 (E_RNA) where: Base-Base interactions energy: -230.376 where: short stacking energy: -106.250 Base-Backbone interact. energy: -0.041 local terms energy: -127.348700 where: bonds (distance) C4'-P energy: -26.062 bonds (distance) P-C4' energy: -19.252 flat angles C4'-P-C4' energy: -25.013 flat angles P-C4'-P energy: -20.147 tors. eta vs tors. theta energy: -36.875 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: 3 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -284.623798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.623798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.769871 (E_RNA) where: Base-Base interactions energy: -174.447 where: short stacking energy: -76.178 Base-Backbone interact. energy: -0.487 local terms energy: -109.835711 where: bonds (distance) C4'-P energy: -23.257 bonds (distance) P-C4' energy: -26.598 flat angles C4'-P-C4' energy: -24.585 flat angles P-C4'-P energy: -18.262 tors. eta vs tors. theta energy: -17.134 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: 1 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -321.044691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.044691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.174328 (E_RNA) where: Base-Base interactions energy: -221.777 where: short stacking energy: -93.203 Base-Backbone interact. energy: -0.392 local terms energy: -99.005743 where: bonds (distance) C4'-P energy: -19.428 bonds (distance) P-C4' energy: -12.008 flat angles C4'-P-C4' energy: -28.121 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -16.162 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -490.500435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.500435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.500435 (E_RNA) where: Base-Base interactions energy: -336.933 where: short stacking energy: -150.466 Base-Backbone interact. energy: -0.051 local terms energy: -153.516489 where: bonds (distance) C4'-P energy: -21.824 bonds (distance) P-C4' energy: -30.396 flat angles C4'-P-C4' energy: -30.571 flat angles P-C4'-P energy: -27.184 tors. eta vs tors. theta energy: -43.541 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -486.879765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.879765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.917523 (E_RNA) where: Base-Base interactions energy: -334.428 where: short stacking energy: -147.795 Base-Backbone interact. energy: -0.102 local terms energy: -152.388120 where: bonds (distance) C4'-P energy: -26.850 bonds (distance) P-C4' energy: -29.478 flat angles C4'-P-C4' energy: -31.724 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -43.597 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: 4 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -488.815178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.815178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.859755 (E_RNA) where: Base-Base interactions energy: -339.008 where: short stacking energy: -157.691 Base-Backbone interact. energy: -0.398 local terms energy: -149.453671 where: bonds (distance) C4'-P energy: -21.622 bonds (distance) P-C4' energy: -28.373 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -45.717 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -459.592990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.592990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.622126 (E_RNA) where: Base-Base interactions energy: -314.402 where: short stacking energy: -146.168 Base-Backbone interact. energy: -0.017 local terms energy: -145.202358 where: bonds (distance) C4'-P energy: -31.532 bonds (distance) P-C4' energy: -22.478 flat angles C4'-P-C4' energy: -30.838 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: -41.417 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: 10 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -436.115507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.115507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.142054 (E_RNA) where: Base-Base interactions energy: -297.881 where: short stacking energy: -134.075 Base-Backbone interact. energy: -0.040 local terms energy: -138.221091 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -28.301 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -39.081 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: 8 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -409.110042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.110042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.223249 (E_RNA) where: Base-Base interactions energy: -275.750 where: short stacking energy: -126.542 Base-Backbone interact. energy: -0.547 local terms energy: -132.926414 where: bonds (distance) C4'-P energy: -26.365 bonds (distance) P-C4' energy: -26.801 flat angles C4'-P-C4' energy: -26.891 flat angles P-C4'-P energy: -20.875 tors. eta vs tors. theta energy: -31.994 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -376.575366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.575366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.646906 (E_RNA) where: Base-Base interactions energy: -251.101 where: short stacking energy: -105.773 Base-Backbone interact. energy: -0.777 local terms energy: -124.768864 where: bonds (distance) C4'-P energy: -22.154 bonds (distance) P-C4' energy: -31.038 flat angles C4'-P-C4' energy: -23.810 flat angles P-C4'-P energy: -18.858 tors. eta vs tors. theta energy: -28.909 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: 7 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -356.741999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.741999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.875226 (E_RNA) where: Base-Base interactions energy: -240.145 where: short stacking energy: -112.679 Base-Backbone interact. energy: -0.222 local terms energy: -116.507890 where: bonds (distance) C4'-P energy: -23.037 bonds (distance) P-C4' energy: -22.462 flat angles C4'-P-C4' energy: -27.792 flat angles P-C4'-P energy: -17.954 tors. eta vs tors. theta energy: -25.262 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: 1 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -330.326037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.326037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.473349 (E_RNA) where: Base-Base interactions energy: -222.445 where: short stacking energy: -103.622 Base-Backbone interact. energy: -0.258 local terms energy: -107.770607 where: bonds (distance) C4'-P energy: -19.522 bonds (distance) P-C4' energy: -24.579 flat angles C4'-P-C4' energy: -23.849 flat angles P-C4'-P energy: -16.396 tors. eta vs tors. theta energy: -23.425 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: 3 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -285.588874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.588874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.047511 (E_RNA) where: Base-Base interactions energy: -189.042 where: short stacking energy: -80.149 Base-Backbone interact. energy: -0.613 local terms energy: -96.392349 where: bonds (distance) C4'-P energy: -15.386 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -24.661 flat angles P-C4'-P energy: -13.875 tors. eta vs tors. theta energy: -16.537 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -490.364001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.364001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.364001 (E_RNA) where: Base-Base interactions energy: -344.611 where: short stacking energy: -160.902 Base-Backbone interact. energy: -1.545 local terms energy: -144.208679 where: bonds (distance) C4'-P energy: -18.352 bonds (distance) P-C4' energy: -27.253 flat angles C4'-P-C4' energy: -26.035 flat angles P-C4'-P energy: -25.535 tors. eta vs tors. theta energy: -47.034 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -477.546713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.546713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.558414 (E_RNA) where: Base-Base interactions energy: -331.386 where: short stacking energy: -153.780 Base-Backbone interact. energy: -0.005 local terms energy: -146.167132 where: bonds (distance) C4'-P energy: -22.820 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -29.447 flat angles P-C4'-P energy: -25.192 tors. eta vs tors. theta energy: -44.134 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: 29 Temperature: 1.000000 Total energy: -480.124104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.124104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.138890 (E_RNA) where: Base-Base interactions energy: -320.269 where: short stacking energy: -142.406 Base-Backbone interact. energy: -0.370 local terms energy: -159.500132 where: bonds (distance) C4'-P energy: -30.734 bonds (distance) P-C4' energy: -28.840 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -25.274 tors. eta vs tors. theta energy: -43.879 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -467.450241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.450241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.659898 (E_RNA) where: Base-Base interactions energy: -322.436 where: short stacking energy: -149.990 Base-Backbone interact. energy: 0.112 local terms energy: -145.335970 where: bonds (distance) C4'-P energy: -22.570 bonds (distance) P-C4' energy: -28.264 flat angles C4'-P-C4' energy: -27.248 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: -44.510 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: 10 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -457.004133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.004133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.056417 (E_RNA) where: Base-Base interactions energy: -312.073 where: short stacking energy: -144.131 Base-Backbone interact. energy: -0.239 local terms energy: -144.743862 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -28.280 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -20.083 tors. eta vs tors. theta energy: -41.162 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: 9 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -375.948002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.948002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.326268 (E_RNA) where: Base-Base interactions energy: -256.476 where: short stacking energy: -112.575 Base-Backbone interact. energy: -0.355 local terms energy: -119.494902 where: bonds (distance) C4'-P energy: -27.777 bonds (distance) P-C4' energy: -25.109 flat angles C4'-P-C4' energy: -23.583 flat angles P-C4'-P energy: -18.036 tors. eta vs tors. theta energy: -24.990 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: 7, replica: 8 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -389.674144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.674144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.732050 (E_RNA) where: Base-Base interactions energy: -267.255 where: short stacking energy: -121.053 Base-Backbone interact. energy: -0.473 local terms energy: -122.004353 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -20.277 flat angles C4'-P-C4' energy: -26.540 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -35.634 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -338.772791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.772791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.884311 (E_RNA) where: Base-Base interactions energy: -225.071 where: short stacking energy: -99.917 Base-Backbone interact. energy: -0.165 local terms energy: -113.648591 where: bonds (distance) C4'-P energy: -23.658 bonds (distance) P-C4' energy: -31.098 flat angles C4'-P-C4' energy: -25.090 flat angles P-C4'-P energy: -10.875 tors. eta vs tors. theta energy: -22.927 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -319.043094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.043094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.109002 (E_RNA) where: Base-Base interactions energy: -209.737 where: short stacking energy: -93.731 Base-Backbone interact. energy: 0.200 local terms energy: -109.571091 where: bonds (distance) C4'-P energy: -19.780 bonds (distance) P-C4' energy: -26.024 flat angles C4'-P-C4' energy: -28.032 flat angles P-C4'-P energy: -12.446 tors. eta vs tors. theta energy: -23.288 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: 3 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -273.392775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.392775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.742568 (E_RNA) where: Base-Base interactions energy: -171.585 where: short stacking energy: -76.093 Base-Backbone interact. energy: -0.391 local terms energy: -101.766104 where: bonds (distance) C4'-P energy: -19.391 bonds (distance) P-C4' energy: -25.917 flat angles C4'-P-C4' energy: -18.884 flat angles P-C4'-P energy: -19.456 tors. eta vs tors. theta energy: -18.118 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: 2 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -488.883246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.883246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.907470 (E_RNA) where: Base-Base interactions energy: -324.708 where: short stacking energy: -157.224 Base-Backbone interact. energy: 1.563 local terms energy: -165.761684 where: bonds (distance) C4'-P energy: -29.320 bonds (distance) P-C4' energy: -29.610 flat angles C4'-P-C4' energy: -35.121 flat angles P-C4'-P energy: -24.910 tors. eta vs tors. theta energy: -46.799 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: 30 Temperature: 0.950000 Total energy: -487.262723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.262723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.267870 (E_RNA) where: Base-Base interactions energy: -331.500 where: short stacking energy: -153.524 Base-Backbone interact. energy: -0.000 local terms energy: -155.767011 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -28.389 flat angles C4'-P-C4' energy: -30.134 flat angles P-C4'-P energy: -26.611 tors. eta vs tors. theta energy: -43.584 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: 5 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -471.617495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.617495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.635602 (E_RNA) where: Base-Base interactions energy: -324.423 where: short stacking energy: -147.066 Base-Backbone interact. energy: -0.001 local terms energy: -147.211539 where: bonds (distance) C4'-P energy: -26.426 bonds (distance) P-C4' energy: -26.338 flat angles C4'-P-C4' energy: -34.945 flat angles P-C4'-P energy: -16.973 tors. eta vs tors. theta energy: -42.530 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -476.649404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.649404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.720466 (E_RNA) where: Base-Base interactions energy: -326.471 where: short stacking energy: -150.924 Base-Backbone interact. energy: -0.044 local terms energy: -150.206162 where: bonds (distance) C4'-P energy: -25.058 bonds (distance) P-C4' energy: -29.162 flat angles C4'-P-C4' energy: -26.920 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -46.829 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: 10 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -456.834895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.834895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.105636 (E_RNA) where: Base-Base interactions energy: -310.575 where: short stacking energy: -151.674 Base-Backbone interact. energy: -0.089 local terms energy: -146.441691 where: bonds (distance) C4'-P energy: -22.926 bonds (distance) P-C4' energy: -26.159 flat angles C4'-P-C4' energy: -30.383 flat angles P-C4'-P energy: -18.803 tors. eta vs tors. theta energy: -48.170 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -378.418471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.418471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.524040 (E_RNA) where: Base-Base interactions energy: -255.281 where: short stacking energy: -117.688 Base-Backbone interact. energy: 1.156 local terms energy: -124.399509 where: bonds (distance) C4'-P energy: -23.082 bonds (distance) P-C4' energy: -25.809 flat angles C4'-P-C4' energy: -27.979 flat angles P-C4'-P energy: -16.265 tors. eta vs tors. theta energy: -31.265 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: 8 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -423.699156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.699156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.921488 (E_RNA) where: Base-Base interactions energy: -298.108 where: short stacking energy: -133.821 Base-Backbone interact. energy: -0.127 local terms energy: -125.686303 where: bonds (distance) C4'-P energy: -21.078 bonds (distance) P-C4' energy: -21.921 flat angles C4'-P-C4' energy: -28.346 flat angles P-C4'-P energy: -10.310 tors. eta vs tors. theta energy: -44.031 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -366.517094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.517094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.524671 (E_RNA) where: Base-Base interactions energy: -242.844 where: short stacking energy: -107.257 Base-Backbone interact. energy: -0.838 local terms energy: -122.843422 where: bonds (distance) C4'-P energy: -19.919 bonds (distance) P-C4' energy: -28.981 flat angles C4'-P-C4' energy: -25.719 flat angles P-C4'-P energy: -18.044 tors. eta vs tors. theta energy: -30.181 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: 1 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -312.549697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.549697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.852399 (E_RNA) where: Base-Base interactions energy: -208.938 where: short stacking energy: -89.076 Base-Backbone interact. energy: 0.070 local terms energy: -103.985220 where: bonds (distance) C4'-P energy: -12.568 bonds (distance) P-C4' energy: -21.279 flat angles C4'-P-C4' energy: -23.671 flat angles P-C4'-P energy: -17.549 tors. eta vs tors. theta energy: -28.918 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: 3 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -287.237271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.237271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.331053 (E_RNA) where: Base-Base interactions energy: -183.515 where: short stacking energy: -87.052 Base-Backbone interact. energy: -0.422 local terms energy: -103.393420 where: bonds (distance) C4'-P energy: -24.667 bonds (distance) P-C4' energy: -23.640 flat angles C4'-P-C4' energy: -17.737 flat angles P-C4'-P energy: -18.970 tors. eta vs tors. theta energy: -18.380 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -495.059287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.059287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.069721 (E_RNA) where: Base-Base interactions energy: -337.351 where: short stacking energy: -163.568 Base-Backbone interact. energy: -0.284 local terms energy: -157.434720 where: bonds (distance) C4'-P energy: -29.329 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -31.925 flat angles P-C4'-P energy: -20.906 tors. eta vs tors. theta energy: -47.675 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -474.378672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.378672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.456961 (E_RNA) where: Base-Base interactions energy: -323.652 where: short stacking energy: -142.003 Base-Backbone interact. energy: -0.019 local terms energy: -150.786589 where: bonds (distance) C4'-P energy: -28.388 bonds (distance) P-C4' energy: -27.798 flat angles C4'-P-C4' energy: -32.174 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -40.951 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -464.290284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.290284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.346115 (E_RNA) where: Base-Base interactions energy: -312.016 where: short stacking energy: -142.349 Base-Backbone interact. energy: 1.165 local terms energy: -153.494914 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -27.983 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -24.976 tors. eta vs tors. theta energy: -43.128 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: 10 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -472.104018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.104018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.135206 (E_RNA) where: Base-Base interactions energy: -331.547 where: short stacking energy: -153.930 Base-Backbone interact. energy: -0.099 local terms energy: -140.488402 where: bonds (distance) C4'-P energy: -25.294 bonds (distance) P-C4' energy: -22.225 flat angles C4'-P-C4' energy: -28.982 flat angles P-C4'-P energy: -18.418 tors. eta vs tors. theta energy: -45.569 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -444.088057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.088057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.233878 (E_RNA) where: Base-Base interactions energy: -313.789 where: short stacking energy: -146.172 Base-Backbone interact. energy: -0.640 local terms energy: -129.804777 where: bonds (distance) C4'-P energy: -25.975 bonds (distance) P-C4' energy: -20.303 flat angles C4'-P-C4' energy: -27.375 flat angles P-C4'-P energy: -13.541 tors. eta vs tors. theta energy: -42.611 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: 8 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -446.745558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.745558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.858422 (E_RNA) where: Base-Base interactions energy: -316.696 where: short stacking energy: -136.895 Base-Backbone interact. energy: -0.803 local terms energy: -129.359708 where: bonds (distance) C4'-P energy: -20.991 bonds (distance) P-C4' energy: -25.577 flat angles C4'-P-C4' energy: -25.851 flat angles P-C4'-P energy: -19.644 tors. eta vs tors. theta energy: -37.298 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -360.593389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.593389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.645507 (E_RNA) where: Base-Base interactions energy: -248.646 where: short stacking energy: -109.603 Base-Backbone interact. energy: 0.342 local terms energy: -112.340998 where: bonds (distance) C4'-P energy: -21.727 bonds (distance) P-C4' energy: -16.457 flat angles C4'-P-C4' energy: -26.919 flat angles P-C4'-P energy: -20.859 tors. eta vs tors. theta energy: -26.379 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -332.055077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.055077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.055077 (E_RNA) where: Base-Base interactions energy: -233.210 where: short stacking energy: -96.588 Base-Backbone interact. energy: -0.040 local terms energy: -98.805406 where: bonds (distance) C4'-P energy: -25.305 bonds (distance) P-C4' energy: -9.631 flat angles C4'-P-C4' energy: -27.576 flat angles P-C4'-P energy: -13.366 tors. eta vs tors. theta energy: -22.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -307.045718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.045718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.128470 (E_RNA) where: Base-Base interactions energy: -196.060 where: short stacking energy: -91.495 Base-Backbone interact. energy: -0.403 local terms energy: -110.665086 where: bonds (distance) C4'-P energy: -27.544 bonds (distance) P-C4' energy: -24.034 flat angles C4'-P-C4' energy: -21.607 flat angles P-C4'-P energy: -16.718 tors. eta vs tors. theta energy: -20.763 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -293.259412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.259412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.510466 (E_RNA) where: Base-Base interactions energy: -180.746 where: short stacking energy: -79.305 Base-Backbone interact. energy: -0.636 local terms energy: -112.128658 where: bonds (distance) C4'-P energy: -25.770 bonds (distance) P-C4' energy: -23.293 flat angles C4'-P-C4' energy: -25.072 flat angles P-C4'-P energy: -17.245 tors. eta vs tors. theta energy: -20.748 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: 6 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -497.691469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.691469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.740775 (E_RNA) where: Base-Base interactions energy: -348.234 where: short stacking energy: -165.446 Base-Backbone interact. energy: 0.598 local terms energy: -150.105387 where: bonds (distance) C4'-P energy: -29.853 bonds (distance) P-C4' energy: -25.740 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -17.973 tors. eta vs tors. theta energy: -46.138 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: 2 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -491.265714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.265714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.317997 (E_RNA) where: Base-Base interactions energy: -340.297 where: short stacking energy: -156.909 Base-Backbone interact. energy: -0.001 local terms energy: -151.020445 where: bonds (distance) C4'-P energy: -24.096 bonds (distance) P-C4' energy: -29.364 flat angles C4'-P-C4' energy: -28.556 flat angles P-C4'-P energy: -21.146 tors. eta vs tors. theta energy: -47.858 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: 5 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -472.761107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.761107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.841177 (E_RNA) where: Base-Base interactions energy: -335.097 where: short stacking energy: -151.310 Base-Backbone interact. energy: -0.384 local terms energy: -137.360199 where: bonds (distance) C4'-P energy: -20.088 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -29.892 flat angles P-C4'-P energy: -17.289 tors. eta vs tors. theta energy: -43.615 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: 10 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -477.601710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.601710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.646699 (E_RNA) where: Base-Base interactions energy: -329.718 where: short stacking energy: -151.386 Base-Backbone interact. energy: -0.047 local terms energy: -147.881844 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -26.609 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -20.811 tors. eta vs tors. theta energy: -45.051 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: 8 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -454.076000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.076000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.078425 (E_RNA) where: Base-Base interactions energy: -312.041 where: short stacking energy: -141.661 Base-Backbone interact. energy: -0.049 local terms energy: -141.987957 where: bonds (distance) C4'-P energy: -23.567 bonds (distance) P-C4' energy: -29.808 flat angles C4'-P-C4' energy: -26.869 flat angles P-C4'-P energy: -19.170 tors. eta vs tors. theta energy: -42.573 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -406.665375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.665375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.741222 (E_RNA) where: Base-Base interactions energy: -273.365 where: short stacking energy: -120.806 Base-Backbone interact. energy: -0.099 local terms energy: -133.277499 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -28.821 flat angles C4'-P-C4' energy: -29.230 flat angles P-C4'-P energy: -17.441 tors. eta vs tors. theta energy: -32.503 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: 7 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -348.392776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.392776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.559884 (E_RNA) where: Base-Base interactions energy: -226.614 where: short stacking energy: -102.071 Base-Backbone interact. energy: 2.136 local terms energy: -124.081080 where: bonds (distance) C4'-P energy: -25.410 bonds (distance) P-C4' energy: -19.646 flat angles C4'-P-C4' energy: -30.561 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -27.728 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -311.554772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.554772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.569977 (E_RNA) where: Base-Base interactions energy: -204.454 where: short stacking energy: -87.628 Base-Backbone interact. energy: 0.256 local terms energy: -107.372089 where: bonds (distance) C4'-P energy: -21.141 bonds (distance) P-C4' energy: -27.532 flat angles C4'-P-C4' energy: -22.780 flat angles P-C4'-P energy: -18.040 tors. eta vs tors. theta energy: -17.879 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -315.711118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.711118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.742755 (E_RNA) where: Base-Base interactions energy: -217.176 where: short stacking energy: -96.064 Base-Backbone interact. energy: -0.216 local terms energy: -98.350951 where: bonds (distance) C4'-P energy: -21.004 bonds (distance) P-C4' energy: -26.145 flat angles C4'-P-C4' energy: -19.663 flat angles P-C4'-P energy: -13.146 tors. eta vs tors. theta energy: -18.393 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: 1 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -296.467758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.467758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.791175 (E_RNA) where: Base-Base interactions energy: -189.624 where: short stacking energy: -79.726 Base-Backbone interact. energy: -0.917 local terms energy: -106.250686 where: bonds (distance) C4'-P energy: -21.207 bonds (distance) P-C4' energy: -23.973 flat angles C4'-P-C4' energy: -22.732 flat angles P-C4'-P energy: -20.297 tors. eta vs tors. theta energy: -18.042 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: 6 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -495.211865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.211865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.211865 (E_RNA) where: Base-Base interactions energy: -340.062 where: short stacking energy: -156.034 Base-Backbone interact. energy: -0.006 local terms energy: -155.143740 where: bonds (distance) C4'-P energy: -26.946 bonds (distance) P-C4' energy: -30.200 flat angles C4'-P-C4' energy: -29.776 flat angles P-C4'-P energy: -24.736 tors. eta vs tors. theta energy: -43.486 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -486.701632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.701632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.733558 (E_RNA) where: Base-Base interactions energy: -330.237 where: short stacking energy: -153.584 Base-Backbone interact. energy: 0.761 local terms energy: -157.257740 where: bonds (distance) C4'-P energy: -26.908 bonds (distance) P-C4' energy: -26.256 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -25.531 tors. eta vs tors. theta energy: -46.495 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -494.157685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.157685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.175752 (E_RNA) where: Base-Base interactions energy: -341.737 where: short stacking energy: -152.902 Base-Backbone interact. energy: -0.002 local terms energy: -152.437003 where: bonds (distance) C4'-P energy: -28.865 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -35.206 flat angles P-C4'-P energy: -19.559 tors. eta vs tors. theta energy: -44.214 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: 8 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -463.603903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.603903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.699768 (E_RNA) where: Base-Base interactions energy: -317.765 where: short stacking energy: -142.543 Base-Backbone interact. energy: -0.648 local terms energy: -145.286642 where: bonds (distance) C4'-P energy: -29.720 bonds (distance) P-C4' energy: -26.934 flat angles C4'-P-C4' energy: -29.333 flat angles P-C4'-P energy: -19.218 tors. eta vs tors. theta energy: -40.081 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -445.044449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.044449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.223018 (E_RNA) where: Base-Base interactions energy: -306.780 where: short stacking energy: -137.824 Base-Backbone interact. energy: -1.116 local terms energy: -137.327272 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -32.940 flat angles P-C4'-P energy: -17.770 tors. eta vs tors. theta energy: -37.226 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: 4 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -359.080279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.080279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.133905 (E_RNA) where: Base-Base interactions energy: -235.512 where: short stacking energy: -112.231 Base-Backbone interact. energy: -1.564 local terms energy: -122.058669 where: bonds (distance) C4'-P energy: -22.662 bonds (distance) P-C4' energy: -24.434 flat angles C4'-P-C4' energy: -27.785 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: -27.149 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: 33 Temperature: 1.200000 Total energy: -345.050231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.050231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.133198 (E_RNA) where: Base-Base interactions energy: -227.445 where: short stacking energy: -102.209 Base-Backbone interact. energy: 2.402 local terms energy: -120.090094 where: bonds (distance) C4'-P energy: -22.488 bonds (distance) P-C4' energy: -28.110 flat angles C4'-P-C4' energy: -30.769 flat angles P-C4'-P energy: -15.912 tors. eta vs tors. theta energy: -22.811 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -323.055197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.055197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.189915 (E_RNA) where: Base-Base interactions energy: -205.361 where: short stacking energy: -94.064 Base-Backbone interact. energy: -0.145 local terms energy: -117.683206 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -21.025 flat angles C4'-P-C4' energy: -26.615 flat angles P-C4'-P energy: -20.269 tors. eta vs tors. theta energy: -23.217 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: 9 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -307.030958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.030958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.092475 (E_RNA) where: Base-Base interactions energy: -199.423 where: short stacking energy: -87.649 Base-Backbone interact. energy: -0.223 local terms energy: -107.446395 where: bonds (distance) C4'-P energy: -26.609 bonds (distance) P-C4' energy: -23.499 flat angles C4'-P-C4' energy: -16.983 flat angles P-C4'-P energy: -16.173 tors. eta vs tors. theta energy: -24.182 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -285.836230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.836230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.341375 (E_RNA) where: Base-Base interactions energy: -197.992 where: short stacking energy: -83.092 Base-Backbone interact. energy: 0.035 local terms energy: -88.384521 where: bonds (distance) C4'-P energy: -16.028 bonds (distance) P-C4' energy: -15.070 flat angles C4'-P-C4' energy: -25.814 flat angles P-C4'-P energy: -12.988 tors. eta vs tors. theta energy: -18.485 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: 1, replica: 2 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -490.798413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.798413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.829196 (E_RNA) where: Base-Base interactions energy: -336.821 where: short stacking energy: -154.896 Base-Backbone interact. energy: -0.597 local terms energy: -153.411174 where: bonds (distance) C4'-P energy: -28.122 bonds (distance) P-C4' energy: -28.997 flat angles C4'-P-C4' energy: -29.767 flat angles P-C4'-P energy: -19.156 tors. eta vs tors. theta energy: -47.370 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -484.832548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.832548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.889329 (E_RNA) where: Base-Base interactions energy: -334.033 where: short stacking energy: -154.945 Base-Backbone interact. energy: -0.903 local terms energy: -149.953985 where: bonds (distance) C4'-P energy: -23.261 bonds (distance) P-C4' energy: -27.684 flat angles C4'-P-C4' energy: -32.310 flat angles P-C4'-P energy: -21.080 tors. eta vs tors. theta energy: -45.619 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: 8 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -474.784298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.784298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.844050 (E_RNA) where: Base-Base interactions energy: -328.554 where: short stacking energy: -155.377 Base-Backbone interact. energy: -0.053 local terms energy: -146.236683 where: bonds (distance) C4'-P energy: -23.441 bonds (distance) P-C4' energy: -29.272 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -17.749 tors. eta vs tors. theta energy: -45.216 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: 34 Temperature: 1.050000 Total energy: -469.674690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.674690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.706995 (E_RNA) where: Base-Base interactions energy: -327.102 where: short stacking energy: -146.664 Base-Backbone interact. energy: -0.251 local terms energy: -142.354011 where: bonds (distance) C4'-P energy: -28.240 bonds (distance) P-C4' energy: -23.218 flat angles C4'-P-C4' energy: -27.349 flat angles P-C4'-P energy: -21.040 tors. eta vs tors. theta energy: -42.507 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: 10 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -410.412953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.412953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.505900 (E_RNA) where: Base-Base interactions energy: -282.990 where: short stacking energy: -127.446 Base-Backbone interact. energy: -0.259 local terms energy: -127.257460 where: bonds (distance) C4'-P energy: -20.983 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -13.635 tors. eta vs tors. theta energy: -35.300 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -364.028488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.028488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.063547 (E_RNA) where: Base-Base interactions energy: -240.084 where: short stacking energy: -112.154 Base-Backbone interact. energy: -0.179 local terms energy: -123.800486 where: bonds (distance) C4'-P energy: -25.422 bonds (distance) P-C4' energy: -23.681 flat angles C4'-P-C4' energy: -29.941 flat angles P-C4'-P energy: -16.720 tors. eta vs tors. theta energy: -28.036 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: 3 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -348.363383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.363383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.509334 (E_RNA) where: Base-Base interactions energy: -227.790 where: short stacking energy: -99.446 Base-Backbone interact. energy: -0.632 local terms energy: -120.087557 where: bonds (distance) C4'-P energy: -25.565 bonds (distance) P-C4' energy: -21.383 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -21.585 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: 7 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -334.498215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.498215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.506690 (E_RNA) where: Base-Base interactions energy: -229.178 where: short stacking energy: -107.225 Base-Backbone interact. energy: 1.489 local terms energy: -106.817339 where: bonds (distance) C4'-P energy: -28.187 bonds (distance) P-C4' energy: -19.466 flat angles C4'-P-C4' energy: -28.294 flat angles P-C4'-P energy: -9.882 tors. eta vs tors. theta energy: -20.989 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -300.236147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.236147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.305766 (E_RNA) where: Base-Base interactions energy: -183.537 where: short stacking energy: -74.581 Base-Backbone interact. energy: -0.149 local terms energy: -116.619204 where: bonds (distance) C4'-P energy: -22.664 bonds (distance) P-C4' energy: -25.431 flat angles C4'-P-C4' energy: -27.113 flat angles P-C4'-P energy: -18.058 tors. eta vs tors. theta energy: -23.353 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: 1 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -314.113287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.113287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.136685 (E_RNA) where: Base-Base interactions energy: -221.328 where: short stacking energy: -106.479 Base-Backbone interact. energy: -1.155 local terms energy: -91.653873 where: bonds (distance) C4'-P energy: -13.106 bonds (distance) P-C4' energy: -21.693 flat angles C4'-P-C4' energy: -26.739 flat angles P-C4'-P energy: -8.264 tors. eta vs tors. theta energy: -21.852 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -486.521305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.521305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.766746 (E_RNA) where: Base-Base interactions energy: -336.674 where: short stacking energy: -157.030 Base-Backbone interact. energy: -0.048 local terms energy: -150.044880 where: bonds (distance) C4'-P energy: -24.131 bonds (distance) P-C4' energy: -25.030 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -25.613 tors. eta vs tors. theta energy: -45.790 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -481.074864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.074864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.347256 (E_RNA) where: Base-Base interactions energy: -325.863 where: short stacking energy: -157.000 Base-Backbone interact. energy: -0.017 local terms energy: -155.466799 where: bonds (distance) C4'-P energy: -26.904 bonds (distance) P-C4' energy: -28.635 flat angles C4'-P-C4' energy: -30.115 flat angles P-C4'-P energy: -23.905 tors. eta vs tors. theta energy: -45.908 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: 6 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -474.324317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.324317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.414902 (E_RNA) where: Base-Base interactions energy: -331.833 where: short stacking energy: -150.865 Base-Backbone interact. energy: -0.017 local terms energy: -142.564481 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -26.257 flat angles C4'-P-C4' energy: -28.296 flat angles P-C4'-P energy: -19.314 tors. eta vs tors. theta energy: -45.125 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -461.714544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.714544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.726356 (E_RNA) where: Base-Base interactions energy: -317.901 where: short stacking energy: -151.048 Base-Backbone interact. energy: -0.158 local terms energy: -143.667698 where: bonds (distance) C4'-P energy: -22.850 bonds (distance) P-C4' energy: -27.387 flat angles C4'-P-C4' energy: -26.859 flat angles P-C4'-P energy: -21.563 tors. eta vs tors. theta energy: -45.009 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: 35 Temperature: 1.100000 Total energy: -419.459514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.459514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.538972 (E_RNA) where: Base-Base interactions energy: -283.361 where: short stacking energy: -129.572 Base-Backbone interact. energy: -0.100 local terms energy: -136.077607 where: bonds (distance) C4'-P energy: -24.278 bonds (distance) P-C4' energy: -23.462 flat angles C4'-P-C4' energy: -26.006 flat angles P-C4'-P energy: -21.376 tors. eta vs tors. theta energy: -40.955 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -387.077086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.077086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.387158 (E_RNA) where: Base-Base interactions energy: -263.357 where: short stacking energy: -125.901 Base-Backbone interact. energy: -0.440 local terms energy: -123.590222 where: bonds (distance) C4'-P energy: -17.449 bonds (distance) P-C4' energy: -27.032 flat angles C4'-P-C4' energy: -29.285 flat angles P-C4'-P energy: -19.627 tors. eta vs tors. theta energy: -30.197 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -354.153051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.153051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.373859 (E_RNA) where: Base-Base interactions energy: -242.071 where: short stacking energy: -112.632 Base-Backbone interact. energy: 0.644 local terms energy: -112.946802 where: bonds (distance) C4'-P energy: -21.869 bonds (distance) P-C4' energy: -27.886 flat angles C4'-P-C4' energy: -23.318 flat angles P-C4'-P energy: -15.020 tors. eta vs tors. theta energy: -24.854 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -360.005878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.005878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.229076 (E_RNA) where: Base-Base interactions energy: -246.674 where: short stacking energy: -112.791 Base-Backbone interact. energy: -0.865 local terms energy: -112.690441 where: bonds (distance) C4'-P energy: -22.698 bonds (distance) P-C4' energy: -26.997 flat angles C4'-P-C4' energy: -22.648 flat angles P-C4'-P energy: -14.075 tors. eta vs tors. theta energy: -26.272 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: 7 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -327.322131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.322131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.396962 (E_RNA) where: Base-Base interactions energy: -212.572 where: short stacking energy: -92.912 Base-Backbone interact. energy: -0.242 local terms energy: -114.583329 where: bonds (distance) C4'-P energy: -28.193 bonds (distance) P-C4' energy: -20.174 flat angles C4'-P-C4' energy: -28.130 flat angles P-C4'-P energy: -13.488 tors. eta vs tors. theta energy: -24.598 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: 1 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -317.399357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.399357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.704780 (E_RNA) where: Base-Base interactions energy: -202.868 where: short stacking energy: -91.912 Base-Backbone interact. energy: -0.353 local terms energy: -114.483866 where: bonds (distance) C4'-P energy: -22.552 bonds (distance) P-C4' energy: -23.784 flat angles C4'-P-C4' energy: -27.519 flat angles P-C4'-P energy: -18.691 tors. eta vs tors. theta energy: -21.938 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: 8 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -488.173309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.173309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.269673 (E_RNA) where: Base-Base interactions energy: -338.449 where: short stacking energy: -154.576 Base-Backbone interact. energy: -0.042 local terms energy: -149.778432 where: bonds (distance) C4'-P energy: -28.138 bonds (distance) P-C4' energy: -26.746 flat angles C4'-P-C4' energy: -27.943 flat angles P-C4'-P energy: -24.804 tors. eta vs tors. theta energy: -42.148 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: 2, replica: 2 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -486.599887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.599887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.800883 (E_RNA) where: Base-Base interactions energy: -341.773 where: short stacking energy: -158.708 Base-Backbone interact. energy: -0.015 local terms energy: -145.013109 where: bonds (distance) C4'-P energy: -23.454 bonds (distance) P-C4' energy: -28.630 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: -43.004 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: 5 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -470.776891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.776891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.919914 (E_RNA) where: Base-Base interactions energy: -325.308 where: short stacking energy: -149.055 Base-Backbone interact. energy: -0.144 local terms energy: -145.467532 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -25.742 flat angles C4'-P-C4' energy: -27.922 flat angles P-C4'-P energy: -24.553 tors. eta vs tors. theta energy: -42.663 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: 6 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -461.125100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.125100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.140524 (E_RNA) where: Base-Base interactions energy: -321.033 where: short stacking energy: -146.832 Base-Backbone interact. energy: 0.589 local terms energy: -140.696968 where: bonds (distance) C4'-P energy: -26.497 bonds (distance) P-C4' energy: -24.813 flat angles C4'-P-C4' energy: -24.501 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -42.670 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -438.523706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.523706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.679652 (E_RNA) where: Base-Base interactions energy: -292.517 where: short stacking energy: -128.113 Base-Backbone interact. energy: -0.029 local terms energy: -146.133970 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -28.963 flat angles C4'-P-C4' energy: -31.896 flat angles P-C4'-P energy: -22.411 tors. eta vs tors. theta energy: -35.705 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -391.368807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.368807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.804524 (E_RNA) where: Base-Base interactions energy: -272.049 where: short stacking energy: -124.959 Base-Backbone interact. energy: -0.491 local terms energy: -119.264487 where: bonds (distance) C4'-P energy: -21.368 bonds (distance) P-C4' energy: -21.696 flat angles C4'-P-C4' energy: -29.113 flat angles P-C4'-P energy: -14.734 tors. eta vs tors. theta energy: -32.353 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: 4 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -368.238228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.238228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.285324 (E_RNA) where: Base-Base interactions energy: -248.195 where: short stacking energy: -112.144 Base-Backbone interact. energy: -0.941 local terms energy: -119.148745 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -25.587 flat angles C4'-P-C4' energy: -20.530 flat angles P-C4'-P energy: -18.799 tors. eta vs tors. theta energy: -28.405 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -353.150300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.150300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.523799 (E_RNA) where: Base-Base interactions energy: -236.048 where: short stacking energy: -112.197 Base-Backbone interact. energy: 0.120 local terms energy: -117.595703 where: bonds (distance) C4'-P energy: -24.970 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -23.066 flat angles P-C4'-P energy: -16.688 tors. eta vs tors. theta energy: -28.655 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -322.496043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.496043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.742193 (E_RNA) where: Base-Base interactions energy: -216.209 where: short stacking energy: -95.644 Base-Backbone interact. energy: -0.609 local terms energy: -105.924418 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -22.110 flat angles C4'-P-C4' energy: -19.311 flat angles P-C4'-P energy: -19.634 tors. eta vs tors. theta energy: -20.141 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: 10, replica: 7 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -266.314381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.314381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.445592 (E_RNA) where: Base-Base interactions energy: -177.332 where: short stacking energy: -74.169 Base-Backbone interact. energy: 0.510 local terms energy: -89.623597 where: bonds (distance) C4'-P energy: -17.453 bonds (distance) P-C4' energy: -20.744 flat angles C4'-P-C4' energy: -20.805 flat angles P-C4'-P energy: -16.461 tors. eta vs tors. theta energy: -14.160 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: 8 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -481.653562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.653562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.834031 (E_RNA) where: Base-Base interactions energy: -329.337 where: short stacking energy: -154.634 Base-Backbone interact. energy: -0.000 local terms energy: -152.496400 where: bonds (distance) C4'-P energy: -27.724 bonds (distance) P-C4' energy: -22.517 flat angles C4'-P-C4' energy: -31.778 flat angles P-C4'-P energy: -23.302 tors. eta vs tors. theta energy: -47.174 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: 5 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -463.661094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.661094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.695901 (E_RNA) where: Base-Base interactions energy: -316.089 where: short stacking energy: -137.044 Base-Backbone interact. energy: -0.854 local terms energy: -146.752803 where: bonds (distance) C4'-P energy: -30.100 bonds (distance) P-C4' energy: -26.381 flat angles C4'-P-C4' energy: -29.374 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: -38.953 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -482.612797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.612797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.771621 (E_RNA) where: Base-Base interactions energy: -324.883 where: short stacking energy: -154.541 Base-Backbone interact. energy: -0.002 local terms energy: -157.886358 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -30.176 flat angles C4'-P-C4' energy: -32.662 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -46.952 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: 37 Temperature: 1.050000 Total energy: -467.933617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.933617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.941048 (E_RNA) where: Base-Base interactions energy: -319.670 where: short stacking energy: -141.454 Base-Backbone interact. energy: -0.783 local terms energy: -147.487374 where: bonds (distance) C4'-P energy: -26.418 bonds (distance) P-C4' energy: -27.381 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -19.251 tors. eta vs tors. theta energy: -43.764 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: 37 Temperature: 1.100000 Total energy: -458.512462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.512462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.512462 (E_RNA) where: Base-Base interactions energy: -307.418 where: short stacking energy: -145.520 Base-Backbone interact. energy: -0.017 local terms energy: -151.077821 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -28.278 flat angles C4'-P-C4' energy: -32.048 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -43.402 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -406.642346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.642346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.726080 (E_RNA) where: Base-Base interactions energy: -279.493 where: short stacking energy: -129.119 Base-Backbone interact. energy: -0.333 local terms energy: -126.900216 where: bonds (distance) C4'-P energy: -19.454 bonds (distance) P-C4' energy: -26.794 flat angles C4'-P-C4' energy: -27.304 flat angles P-C4'-P energy: -16.315 tors. eta vs tors. theta energy: -37.033 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -350.330689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.330689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.427780 (E_RNA) where: Base-Base interactions energy: -237.644 where: short stacking energy: -106.138 Base-Backbone interact. energy: -0.683 local terms energy: -112.100486 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -23.143 flat angles C4'-P-C4' energy: -23.125 flat angles P-C4'-P energy: -15.449 tors. eta vs tors. theta energy: -27.031 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -316.199660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.199660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.199660 (E_RNA) where: Base-Base interactions energy: -202.684 where: short stacking energy: -86.767 Base-Backbone interact. energy: -0.786 local terms energy: -112.730092 where: bonds (distance) C4'-P energy: -19.931 bonds (distance) P-C4' energy: -24.623 flat angles C4'-P-C4' energy: -27.028 flat angles P-C4'-P energy: -19.790 tors. eta vs tors. theta energy: -21.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -304.124637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.124637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.381093 (E_RNA) where: Base-Base interactions energy: -213.844 where: short stacking energy: -99.845 Base-Backbone interact. energy: -0.885 local terms energy: -89.652136 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -12.234 flat angles C4'-P-C4' energy: -23.628 flat angles P-C4'-P energy: -9.944 tors. eta vs tors. theta energy: -20.799 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: 7 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -257.863988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.863988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.293332 (E_RNA) where: Base-Base interactions energy: -159.727 where: short stacking energy: -71.875 Base-Backbone interact. energy: -0.640 local terms energy: -97.926030 where: bonds (distance) C4'-P energy: -18.405 bonds (distance) P-C4' energy: -27.907 flat angles C4'-P-C4' energy: -23.568 flat angles P-C4'-P energy: -18.510 tors. eta vs tors. theta energy: -9.535 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: 8 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -474.471189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.471189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.545574 (E_RNA) where: Base-Base interactions energy: -312.365 where: short stacking energy: -145.798 Base-Backbone interact. energy: -0.826 local terms energy: -161.354667 where: bonds (distance) C4'-P energy: -32.876 bonds (distance) P-C4' energy: -33.003 flat angles C4'-P-C4' energy: -29.625 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -42.685 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -478.524273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.524273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.549055 (E_RNA) where: Base-Base interactions energy: -324.585 where: short stacking energy: -152.440 Base-Backbone interact. energy: 0.133 local terms energy: -154.096724 where: bonds (distance) C4'-P energy: -26.146 bonds (distance) P-C4' energy: -29.291 flat angles C4'-P-C4' energy: -30.493 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: -46.641 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: 38 Temperature: 1.000000 Total energy: -470.312099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.312099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.449913 (E_RNA) where: Base-Base interactions energy: -316.372 where: short stacking energy: -149.172 Base-Backbone interact. energy: -0.400 local terms energy: -153.678208 where: bonds (distance) C4'-P energy: -28.447 bonds (distance) P-C4' energy: -31.150 flat angles C4'-P-C4' energy: -29.819 flat angles P-C4'-P energy: -23.871 tors. eta vs tors. theta energy: -40.391 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: 4, replica: 2 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -462.017973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.017973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.097159 (E_RNA) where: Base-Base interactions energy: -321.896 where: short stacking energy: -154.902 Base-Backbone interact. energy: -1.834 local terms energy: -138.366790 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -22.152 flat angles C4'-P-C4' energy: -25.238 flat angles P-C4'-P energy: -20.210 tors. eta vs tors. theta energy: -46.262 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: 6 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -424.925646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.925646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.944831 (E_RNA) where: Base-Base interactions energy: -280.902 where: short stacking energy: -127.204 Base-Backbone interact. energy: -0.142 local terms energy: -143.900453 where: bonds (distance) C4'-P energy: -28.568 bonds (distance) P-C4' energy: -24.597 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -20.190 tors. eta vs tors. theta energy: -39.576 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -408.190043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.190043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.209413 (E_RNA) where: Base-Base interactions energy: -277.606 where: short stacking energy: -117.784 Base-Backbone interact. energy: -0.239 local terms energy: -130.364571 where: bonds (distance) C4'-P energy: -20.809 bonds (distance) P-C4' energy: -26.281 flat angles C4'-P-C4' energy: -29.947 flat angles P-C4'-P energy: -18.325 tors. eta vs tors. theta energy: -35.002 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: 4 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -330.380228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.380228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.637141 (E_RNA) where: Base-Base interactions energy: -212.242 where: short stacking energy: -99.309 Base-Backbone interact. energy: -0.263 local terms energy: -118.131979 where: bonds (distance) C4'-P energy: -29.177 bonds (distance) P-C4' energy: -29.200 flat angles C4'-P-C4' energy: -25.709 flat angles P-C4'-P energy: -10.145 tors. eta vs tors. theta energy: -23.901 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: 8, replica: 9 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -291.706831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.706831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.810178 (E_RNA) where: Base-Base interactions energy: -197.978 where: short stacking energy: -98.887 Base-Backbone interact. energy: -0.224 local terms energy: -93.608789 where: bonds (distance) C4'-P energy: -22.656 bonds (distance) P-C4' energy: -20.030 flat angles C4'-P-C4' energy: -14.813 flat angles P-C4'-P energy: -15.383 tors. eta vs tors. theta energy: -20.727 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: 1 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -314.173315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.173315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.376961 (E_RNA) where: Base-Base interactions energy: -202.190 where: short stacking energy: -90.483 Base-Backbone interact. energy: -0.429 local terms energy: -111.758667 where: bonds (distance) C4'-P energy: -23.608 bonds (distance) P-C4' energy: -25.538 flat angles C4'-P-C4' energy: -23.781 flat angles P-C4'-P energy: -17.116 tors. eta vs tors. theta energy: -21.717 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: 7 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -280.383031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.383031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.386798 (E_RNA) where: Base-Base interactions energy: -173.599 where: short stacking energy: -65.979 Base-Backbone interact. energy: -0.621 local terms energy: -106.166507 where: bonds (distance) C4'-P energy: -25.652 bonds (distance) P-C4' energy: -29.309 flat angles C4'-P-C4' energy: -20.884 flat angles P-C4'-P energy: -21.430 tors. eta vs tors. theta energy: -8.892 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -475.964651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.964651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.024459 (E_RNA) where: Base-Base interactions energy: -333.170 where: short stacking energy: -139.049 Base-Backbone interact. energy: -0.556 local terms energy: -142.297859 where: bonds (distance) C4'-P energy: -22.191 bonds (distance) P-C4' energy: -26.458 flat angles C4'-P-C4' energy: -30.547 flat angles P-C4'-P energy: -25.239 tors. eta vs tors. theta energy: -37.863 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: 5 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -475.511810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.511810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.589367 (E_RNA) where: Base-Base interactions energy: -333.149 where: short stacking energy: -154.042 Base-Backbone interact. energy: -0.014 local terms energy: -142.426841 where: bonds (distance) C4'-P energy: -27.492 bonds (distance) P-C4' energy: -28.945 flat angles C4'-P-C4' energy: -25.579 flat angles P-C4'-P energy: -15.676 tors. eta vs tors. theta energy: -44.735 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: 10 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -473.642162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.642162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.850455 (E_RNA) where: Base-Base interactions energy: -333.527 where: short stacking energy: -152.494 Base-Backbone interact. energy: -0.684 local terms energy: -139.639409 where: bonds (distance) C4'-P energy: -22.531 bonds (distance) P-C4' energy: -23.228 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -19.897 tors. eta vs tors. theta energy: -42.895 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -465.016163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.016163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.045942 (E_RNA) where: Base-Base interactions energy: -321.133 where: short stacking energy: -149.872 Base-Backbone interact. energy: -0.422 local terms energy: -143.490818 where: bonds (distance) C4'-P energy: -24.308 bonds (distance) P-C4' energy: -28.590 flat angles C4'-P-C4' energy: -28.224 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -41.983 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: 6 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -430.633675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.633675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.705843 (E_RNA) where: Base-Base interactions energy: -288.019 where: short stacking energy: -140.932 Base-Backbone interact. energy: -0.006 local terms energy: -142.680891 where: bonds (distance) C4'-P energy: -25.023 bonds (distance) P-C4' energy: -26.024 flat angles C4'-P-C4' energy: -26.785 flat angles P-C4'-P energy: -21.248 tors. eta vs tors. theta energy: -43.600 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: 39 Temperature: 1.150000 Total energy: -444.816623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.816623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.883397 (E_RNA) where: Base-Base interactions energy: -314.538 where: short stacking energy: -141.211 Base-Backbone interact. energy: -0.416 local terms energy: -129.929474 where: bonds (distance) C4'-P energy: -27.330 bonds (distance) P-C4' energy: -18.588 flat angles C4'-P-C4' energy: -23.562 flat angles P-C4'-P energy: -19.488 tors. eta vs tors. theta energy: -40.961 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -372.756175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.756175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.135277 (E_RNA) where: Base-Base interactions energy: -255.357 where: short stacking energy: -111.480 Base-Backbone interact. energy: -0.310 local terms energy: -117.468374 where: bonds (distance) C4'-P energy: -21.796 bonds (distance) P-C4' energy: -27.858 flat angles C4'-P-C4' energy: -23.508 flat angles P-C4'-P energy: -12.482 tors. eta vs tors. theta energy: -31.825 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: 8, replica: 1 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -353.586908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.586908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.923048 (E_RNA) where: Base-Base interactions energy: -235.382 where: short stacking energy: -103.043 Base-Backbone interact. energy: 0.237 local terms energy: -118.777728 where: bonds (distance) C4'-P energy: -23.011 bonds (distance) P-C4' energy: -28.021 flat angles C4'-P-C4' energy: -26.252 flat angles P-C4'-P energy: -16.750 tors. eta vs tors. theta energy: -24.743 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: 9, replica: 9 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -288.540068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.540068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.883882 (E_RNA) where: Base-Base interactions energy: -184.339 where: short stacking energy: -92.371 Base-Backbone interact. energy: 2.524 local terms energy: -107.068986 where: bonds (distance) C4'-P energy: -22.216 bonds (distance) P-C4' energy: -21.185 flat angles C4'-P-C4' energy: -23.891 flat angles P-C4'-P energy: -17.217 tors. eta vs tors. theta energy: -22.561 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: 7 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -283.187136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.187136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.623108 (E_RNA) where: Base-Base interactions energy: -178.597 where: short stacking energy: -89.576 Base-Backbone interact. energy: 4.316 local terms energy: -109.341361 where: bonds (distance) C4'-P energy: -25.268 bonds (distance) P-C4' energy: -25.516 flat angles C4'-P-C4' energy: -23.763 flat angles P-C4'-P energy: -12.848 tors. eta vs tors. theta energy: -21.946 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: 1, replica: 8 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -478.728831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.728831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.910432 (E_RNA) where: Base-Base interactions energy: -333.236 where: short stacking energy: -150.525 Base-Backbone interact. energy: -0.224 local terms energy: -145.449966 where: bonds (distance) C4'-P energy: -27.045 bonds (distance) P-C4' energy: -24.683 flat angles C4'-P-C4' energy: -28.806 flat angles P-C4'-P energy: -22.427 tors. eta vs tors. theta energy: -42.489 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: 5 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -456.447617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.447617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.515329 (E_RNA) where: Base-Base interactions energy: -320.960 where: short stacking energy: -142.605 Base-Backbone interact. energy: -0.041 local terms energy: -135.514287 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -27.085 flat angles C4'-P-C4' energy: -28.794 flat angles P-C4'-P energy: -17.615 tors. eta vs tors. theta energy: -37.020 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: 10 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -487.405406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.405406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.405406 (E_RNA) where: Base-Base interactions energy: -325.428 where: short stacking energy: -148.340 Base-Backbone interact. energy: -0.240 local terms energy: -161.736809 where: bonds (distance) C4'-P energy: -28.982 bonds (distance) P-C4' energy: -31.112 flat angles C4'-P-C4' energy: -32.163 flat angles P-C4'-P energy: -23.884 tors. eta vs tors. theta energy: -45.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -465.420254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.420254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.470676 (E_RNA) where: Base-Base interactions energy: -322.840 where: short stacking energy: -142.369 Base-Backbone interact. energy: -0.038 local terms energy: -142.592995 where: bonds (distance) C4'-P energy: -23.554 bonds (distance) P-C4' energy: -22.423 flat angles C4'-P-C4' energy: -33.924 flat angles P-C4'-P energy: -21.394 tors. eta vs tors. theta energy: -41.297 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -453.801778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.801778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.826700 (E_RNA) where: Base-Base interactions energy: -314.313 where: short stacking energy: -142.547 Base-Backbone interact. energy: -0.438 local terms energy: -139.075621 where: bonds (distance) C4'-P energy: -26.158 bonds (distance) P-C4' energy: -21.190 flat angles C4'-P-C4' energy: -28.656 flat angles P-C4'-P energy: -22.408 tors. eta vs tors. theta energy: -40.664 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: 40 Temperature: 1.150000 Total energy: -414.037788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.037788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.185097 (E_RNA) where: Base-Base interactions energy: -276.052 where: short stacking energy: -122.608 Base-Backbone interact. energy: -0.017 local terms energy: -138.115998 where: bonds (distance) C4'-P energy: -20.397 bonds (distance) P-C4' energy: -30.330 flat angles C4'-P-C4' energy: -31.813 flat angles P-C4'-P energy: -17.708 tors. eta vs tors. theta energy: -37.867 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: 4 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -386.568462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.568462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.574533 (E_RNA) where: Base-Base interactions energy: -253.174 where: short stacking energy: -109.178 Base-Backbone interact. energy: 0.291 local terms energy: -133.690566 where: bonds (distance) C4'-P energy: -30.394 bonds (distance) P-C4' energy: -22.690 flat angles C4'-P-C4' energy: -24.931 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -34.187 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -315.734948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.734948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.890282 (E_RNA) where: Base-Base interactions energy: -203.297 where: short stacking energy: -90.148 Base-Backbone interact. energy: -0.902 local terms energy: -111.691089 where: bonds (distance) C4'-P energy: -26.314 bonds (distance) P-C4' energy: -21.757 flat angles C4'-P-C4' energy: -25.494 flat angles P-C4'-P energy: -16.157 tors. eta vs tors. theta energy: -21.969 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: 7 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -293.262048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.262048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.333265 (E_RNA) where: Base-Base interactions energy: -190.698 where: short stacking energy: -93.119 Base-Backbone interact. energy: -0.484 local terms energy: -102.150997 where: bonds (distance) C4'-P energy: -12.252 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -25.796 flat angles P-C4'-P energy: -16.682 tors. eta vs tors. theta energy: -23.945 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -284.617138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.617138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.634643 (E_RNA) where: Base-Base interactions energy: -187.121 where: short stacking energy: -81.849 Base-Backbone interact. energy: 0.296 local terms energy: -97.810207 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -26.669 flat angles C4'-P-C4' energy: -20.016 flat angles P-C4'-P energy: -10.545 tors. eta vs tors. theta energy: -15.178 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -492.877948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.877948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.921611 (E_RNA) where: Base-Base interactions energy: -346.528 where: short stacking energy: -160.836 Base-Backbone interact. energy: -0.003 local terms energy: -146.390895 where: bonds (distance) C4'-P energy: -28.428 bonds (distance) P-C4' energy: -22.157 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -20.362 tors. eta vs tors. theta energy: -43.971 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -475.467856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.467856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.624153 (E_RNA) where: Base-Base interactions energy: -324.821 where: short stacking energy: -149.501 Base-Backbone interact. energy: -0.633 local terms energy: -150.170207 where: bonds (distance) C4'-P energy: -20.343 bonds (distance) P-C4' energy: -29.520 flat angles C4'-P-C4' energy: -29.947 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -46.910 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -444.102975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.102975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.263150 (E_RNA) where: Base-Base interactions energy: -303.661 where: short stacking energy: -136.290 Base-Backbone interact. energy: -0.149 local terms energy: -140.453492 where: bonds (distance) C4'-P energy: -27.532 bonds (distance) P-C4' energy: -21.364 flat angles C4'-P-C4' energy: -31.627 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -37.767 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -464.916829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.916829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.953523 (E_RNA) where: Base-Base interactions energy: -326.831 where: short stacking energy: -156.404 Base-Backbone interact. energy: -0.485 local terms energy: -137.637217 where: bonds (distance) C4'-P energy: -15.576 bonds (distance) P-C4' energy: -22.429 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -46.998 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: 41 Temperature: 1.100000 Total energy: -431.035261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.035261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.198209 (E_RNA) where: Base-Base interactions energy: -299.860 where: short stacking energy: -129.854 Base-Backbone interact. energy: -0.073 local terms energy: -131.265521 where: bonds (distance) C4'-P energy: -20.593 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -26.069 flat angles P-C4'-P energy: -15.169 tors. eta vs tors. theta energy: -41.582 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: 6, replica: 6 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -389.795700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.795700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.888535 (E_RNA) where: Base-Base interactions energy: -270.068 where: short stacking energy: -121.110 Base-Backbone interact. energy: -0.008 local terms energy: -119.812529 where: bonds (distance) C4'-P energy: -18.549 bonds (distance) P-C4' energy: -15.326 flat angles C4'-P-C4' energy: -28.255 flat angles P-C4'-P energy: -21.312 tors. eta vs tors. theta energy: -36.370 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -384.616205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.616205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.685888 (E_RNA) where: Base-Base interactions energy: -269.642 where: short stacking energy: -123.119 Base-Backbone interact. energy: -0.193 local terms energy: -114.850915 where: bonds (distance) C4'-P energy: -19.853 bonds (distance) P-C4' energy: -20.188 flat angles C4'-P-C4' energy: -29.413 flat angles P-C4'-P energy: -12.566 tors. eta vs tors. theta energy: -32.830 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -339.915049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.915049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.966168 (E_RNA) where: Base-Base interactions energy: -227.496 where: short stacking energy: -105.106 Base-Backbone interact. energy: -0.439 local terms energy: -112.031003 where: bonds (distance) C4'-P energy: -17.144 bonds (distance) P-C4' energy: -26.334 flat angles C4'-P-C4' energy: -21.351 flat angles P-C4'-P energy: -18.000 tors. eta vs tors. theta energy: -29.201 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: 7 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -315.542579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.542579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.103094 (E_RNA) where: Base-Base interactions energy: -208.226 where: short stacking energy: -98.208 Base-Backbone interact. energy: -0.366 local terms energy: -107.511099 where: bonds (distance) C4'-P energy: -18.745 bonds (distance) P-C4' energy: -24.767 flat angles C4'-P-C4' energy: -23.900 flat angles P-C4'-P energy: -17.890 tors. eta vs tors. theta energy: -22.209 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: 41 Temperature: 1.350000 Total energy: -301.416227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.416227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.416227 (E_RNA) where: Base-Base interactions energy: -194.109 where: short stacking energy: -92.435 Base-Backbone interact. energy: 2.925 local terms energy: -110.231832 where: bonds (distance) C4'-P energy: -17.229 bonds (distance) P-C4' energy: -25.489 flat angles C4'-P-C4' energy: -27.086 flat angles P-C4'-P energy: -15.661 tors. eta vs tors. theta energy: -24.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -488.160577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.160577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.168394 (E_RNA) where: Base-Base interactions energy: -332.775 where: short stacking energy: -159.766 Base-Backbone interact. energy: -0.782 local terms energy: -154.611039 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -27.811 flat angles C4'-P-C4' energy: -31.836 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -48.561 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: 10 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -467.557096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.557096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.584587 (E_RNA) where: Base-Base interactions energy: -321.925 where: short stacking energy: -148.546 Base-Backbone interact. energy: -0.038 local terms energy: -145.620964 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -28.602 flat angles C4'-P-C4' energy: -29.333 flat angles P-C4'-P energy: -18.992 tors. eta vs tors. theta energy: -43.673 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: 3 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -465.324828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.324828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.382480 (E_RNA) where: Base-Base interactions energy: -321.982 where: short stacking energy: -147.927 Base-Backbone interact. energy: -0.174 local terms energy: -143.226278 where: bonds (distance) C4'-P energy: -18.237 bonds (distance) P-C4' energy: -29.149 flat angles C4'-P-C4' energy: -28.976 flat angles P-C4'-P energy: -20.543 tors. eta vs tors. theta energy: -46.322 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: 5 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -464.080650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.080650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.138667 (E_RNA) where: Base-Base interactions energy: -320.400 where: short stacking energy: -139.614 Base-Backbone interact. energy: -0.037 local terms energy: -143.700975 where: bonds (distance) C4'-P energy: -27.998 bonds (distance) P-C4' energy: -23.052 flat angles C4'-P-C4' energy: -28.228 flat angles P-C4'-P energy: -20.306 tors. eta vs tors. theta energy: -44.118 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: 2 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -419.899529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.899529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.920672 (E_RNA) where: Base-Base interactions energy: -283.461 where: short stacking energy: -131.407 Base-Backbone interact. energy: -0.033 local terms energy: -136.426832 where: bonds (distance) C4'-P energy: -25.944 bonds (distance) P-C4' energy: -22.428 flat angles C4'-P-C4' energy: -33.014 flat angles P-C4'-P energy: -18.263 tors. eta vs tors. theta energy: -36.777 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -408.138115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.138115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.261850 (E_RNA) where: Base-Base interactions energy: -276.680 where: short stacking energy: -130.425 Base-Backbone interact. energy: -0.199 local terms energy: -131.382786 where: bonds (distance) C4'-P energy: -26.382 bonds (distance) P-C4' energy: -22.417 flat angles C4'-P-C4' energy: -25.960 flat angles P-C4'-P energy: -18.399 tors. eta vs tors. theta energy: -38.224 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: 7, replica: 4 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -417.212665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.212665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.257732 (E_RNA) where: Base-Base interactions energy: -282.376 where: short stacking energy: -133.146 Base-Backbone interact. energy: -0.378 local terms energy: -134.504147 where: bonds (distance) C4'-P energy: -25.313 bonds (distance) P-C4' energy: -28.178 flat angles C4'-P-C4' energy: -23.841 flat angles P-C4'-P energy: -20.833 tors. eta vs tors. theta energy: -36.339 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -332.326470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.326470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.332541 (E_RNA) where: Base-Base interactions energy: -232.573 where: short stacking energy: -109.435 Base-Backbone interact. energy: -0.712 local terms energy: -99.048134 where: bonds (distance) C4'-P energy: -17.328 bonds (distance) P-C4' energy: -18.487 flat angles C4'-P-C4' energy: -21.304 flat angles P-C4'-P energy: -17.890 tors. eta vs tors. theta energy: -24.039 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -286.077881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.077881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.239936 (E_RNA) where: Base-Base interactions energy: -182.421 where: short stacking energy: -88.376 Base-Backbone interact. energy: 0.916 local terms energy: -104.734490 where: bonds (distance) C4'-P energy: -29.069 bonds (distance) P-C4' energy: -23.011 flat angles C4'-P-C4' energy: -24.592 flat angles P-C4'-P energy: -14.930 tors. eta vs tors. theta energy: -13.132 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: 42 Temperature: 1.350000 Total energy: -336.939201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.939201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.135835 (E_RNA) where: Base-Base interactions energy: -220.154 where: short stacking energy: -95.330 Base-Backbone interact. energy: -0.628 local terms energy: -116.354346 where: bonds (distance) C4'-P energy: -17.271 bonds (distance) P-C4' energy: -29.778 flat angles C4'-P-C4' energy: -26.540 flat angles P-C4'-P energy: -11.207 tors. eta vs tors. theta energy: -31.559 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: 8 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -492.601798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.601798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.703795 (E_RNA) where: Base-Base interactions energy: -335.708 where: short stacking energy: -153.576 Base-Backbone interact. energy: -0.122 local terms energy: -156.873271 where: bonds (distance) C4'-P energy: -28.707 bonds (distance) P-C4' energy: -29.031 flat angles C4'-P-C4' energy: -30.059 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -44.942 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -468.329997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.329997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.379863 (E_RNA) where: Base-Base interactions energy: -319.766 where: short stacking energy: -148.040 Base-Backbone interact. energy: -0.496 local terms energy: -148.118396 where: bonds (distance) C4'-P energy: -26.747 bonds (distance) P-C4' energy: -25.956 flat angles C4'-P-C4' energy: -32.301 flat angles P-C4'-P energy: -19.612 tors. eta vs tors. theta energy: -43.502 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: 10 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -462.015885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.015885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.056942 (E_RNA) where: Base-Base interactions energy: -315.074 where: short stacking energy: -138.430 Base-Backbone interact. energy: -0.614 local terms energy: -146.369180 where: bonds (distance) C4'-P energy: -27.190 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -29.048 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -40.437 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -467.611374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.611374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.668335 (E_RNA) where: Base-Base interactions energy: -319.923 where: short stacking energy: -148.764 Base-Backbone interact. energy: -0.055 local terms energy: -147.690132 where: bonds (distance) C4'-P energy: -30.456 bonds (distance) P-C4' energy: -24.726 flat angles C4'-P-C4' energy: -29.295 flat angles P-C4'-P energy: -21.580 tors. eta vs tors. theta energy: -41.633 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -422.640375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.640375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.650233 (E_RNA) where: Base-Base interactions energy: -288.864 where: short stacking energy: -131.762 Base-Backbone interact. energy: -0.238 local terms energy: -133.548699 where: bonds (distance) C4'-P energy: -28.117 bonds (distance) P-C4' energy: -22.475 flat angles C4'-P-C4' energy: -27.487 flat angles P-C4'-P energy: -20.917 tors. eta vs tors. theta energy: -34.552 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -413.114138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.114138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.170598 (E_RNA) where: Base-Base interactions energy: -286.689 where: short stacking energy: -127.103 Base-Backbone interact. energy: -0.326 local terms energy: -126.156337 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -22.820 flat angles C4'-P-C4' energy: -25.398 flat angles P-C4'-P energy: -18.102 tors. eta vs tors. theta energy: -33.411 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -402.657159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.657159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.722310 (E_RNA) where: Base-Base interactions energy: -280.427 where: short stacking energy: -129.921 Base-Backbone interact. energy: -0.237 local terms energy: -122.059164 where: bonds (distance) C4'-P energy: -20.713 bonds (distance) P-C4' energy: -27.186 flat angles C4'-P-C4' energy: -26.335 flat angles P-C4'-P energy: -12.448 tors. eta vs tors. theta energy: -35.377 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: 43 Temperature: 1.250000 Total energy: -337.558048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.558048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.558048 (E_RNA) where: Base-Base interactions energy: -220.428 where: short stacking energy: -95.175 Base-Backbone interact. energy: 0.300 local terms energy: -117.430542 where: bonds (distance) C4'-P energy: -20.811 bonds (distance) P-C4' energy: -25.241 flat angles C4'-P-C4' energy: -29.559 flat angles P-C4'-P energy: -17.916 tors. eta vs tors. theta energy: -23.903 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: 9, replica: 9 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -304.279988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.279988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.351281 (E_RNA) where: Base-Base interactions energy: -209.062 where: short stacking energy: -90.194 Base-Backbone interact. energy: -0.470 local terms energy: -94.818362 where: bonds (distance) C4'-P energy: -23.920 bonds (distance) P-C4' energy: -20.275 flat angles C4'-P-C4' energy: -18.351 flat angles P-C4'-P energy: -7.743 tors. eta vs tors. theta energy: -24.528 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -324.400792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.400792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.442357 (E_RNA) where: Base-Base interactions energy: -215.374 where: short stacking energy: -95.277 Base-Backbone interact. energy: -0.111 local terms energy: -108.956658 where: bonds (distance) C4'-P energy: -18.748 bonds (distance) P-C4' energy: -23.016 flat angles C4'-P-C4' energy: -28.361 flat angles P-C4'-P energy: -12.992 tors. eta vs tors. theta energy: -25.839 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -482.534036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.534036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.534036 (E_RNA) where: Base-Base interactions energy: -327.827 where: short stacking energy: -156.327 Base-Backbone interact. energy: -0.115 local terms energy: -154.592088 where: bonds (distance) C4'-P energy: -26.250 bonds (distance) P-C4' energy: -27.683 flat angles C4'-P-C4' energy: -31.602 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: -45.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -487.814654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.814654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.834675 (E_RNA) where: Base-Base interactions energy: -329.168 where: short stacking energy: -154.570 Base-Backbone interact. energy: -0.893 local terms energy: -157.773345 where: bonds (distance) C4'-P energy: -30.389 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -24.826 tors. eta vs tors. theta energy: -46.124 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: 5 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -478.011043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.011043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.075891 (E_RNA) where: Base-Base interactions energy: -326.442 where: short stacking energy: -149.055 Base-Backbone interact. energy: -0.127 local terms energy: -151.507528 where: bonds (distance) C4'-P energy: -26.870 bonds (distance) P-C4' energy: -29.242 flat angles C4'-P-C4' energy: -30.372 flat angles P-C4'-P energy: -18.006 tors. eta vs tors. theta energy: -47.016 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -441.326110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.326110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.363487 (E_RNA) where: Base-Base interactions energy: -297.498 where: short stacking energy: -134.114 Base-Backbone interact. energy: -0.106 local terms energy: -143.759922 where: bonds (distance) C4'-P energy: -22.539 bonds (distance) P-C4' energy: -26.594 flat angles C4'-P-C4' energy: -29.096 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -41.004 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -413.696601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.696601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.881632 (E_RNA) where: Base-Base interactions energy: -274.111 where: short stacking energy: -131.131 Base-Backbone interact. energy: -0.143 local terms energy: -139.626957 where: bonds (distance) C4'-P energy: -23.306 bonds (distance) P-C4' energy: -25.159 flat angles C4'-P-C4' energy: -28.245 flat angles P-C4'-P energy: -20.702 tors. eta vs tors. theta energy: -42.216 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: 44 Temperature: 1.150000 Total energy: -427.597926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.597926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.682943 (E_RNA) where: Base-Base interactions energy: -305.272 where: short stacking energy: -135.137 Base-Backbone interact. energy: -0.582 local terms energy: -121.829016 where: bonds (distance) C4'-P energy: -23.153 bonds (distance) P-C4' energy: -22.567 flat angles C4'-P-C4' energy: -22.785 flat angles P-C4'-P energy: -15.627 tors. eta vs tors. theta energy: -37.697 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: 6 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -404.809671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.809671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.809671 (E_RNA) where: Base-Base interactions energy: -274.950 where: short stacking energy: -121.411 Base-Backbone interact. energy: -0.019 local terms energy: -129.840323 where: bonds (distance) C4'-P energy: -25.815 bonds (distance) P-C4' energy: -19.938 flat angles C4'-P-C4' energy: -24.489 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -37.596 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -321.059041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.059041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.341683 (E_RNA) where: Base-Base interactions energy: -218.848 where: short stacking energy: -102.234 Base-Backbone interact. energy: -0.278 local terms energy: -102.215526 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -21.034 flat angles C4'-P-C4' energy: -18.282 flat angles P-C4'-P energy: -15.177 tors. eta vs tors. theta energy: -23.082 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: 9, replica: 7 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -323.243496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.243496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.370593 (E_RNA) where: Base-Base interactions energy: -209.283 where: short stacking energy: -99.989 Base-Backbone interact. energy: -1.623 local terms energy: -112.464037 where: bonds (distance) C4'-P energy: -19.176 bonds (distance) P-C4' energy: -22.154 flat angles C4'-P-C4' energy: -21.137 flat angles P-C4'-P energy: -23.567 tors. eta vs tors. theta energy: -26.430 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -315.133442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.133442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.197615 (E_RNA) where: Base-Base interactions energy: -211.377 where: short stacking energy: -93.215 Base-Backbone interact. energy: -1.138 local terms energy: -102.682202 where: bonds (distance) C4'-P energy: -18.308 bonds (distance) P-C4' energy: -19.981 flat angles C4'-P-C4' energy: -28.584 flat angles P-C4'-P energy: -16.319 tors. eta vs tors. theta energy: -19.492 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: 3 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -495.268884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.268884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.273588 (E_RNA) where: Base-Base interactions energy: -340.513 where: short stacking energy: -159.678 Base-Backbone interact. energy: -0.309 local terms energy: -154.451991 where: bonds (distance) C4'-P energy: -25.190 bonds (distance) P-C4' energy: -26.634 flat angles C4'-P-C4' energy: -33.027 flat angles P-C4'-P energy: -21.158 tors. eta vs tors. theta energy: -48.443 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -490.540422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.540422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.703691 (E_RNA) where: Base-Base interactions energy: -333.427 where: short stacking energy: -150.962 Base-Backbone interact. energy: -0.244 local terms energy: -157.033021 where: bonds (distance) C4'-P energy: -29.097 bonds (distance) P-C4' energy: -24.776 flat angles C4'-P-C4' energy: -32.961 flat angles P-C4'-P energy: -25.168 tors. eta vs tors. theta energy: -45.030 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -479.970194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.970194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.986837 (E_RNA) where: Base-Base interactions energy: -325.882 where: short stacking energy: -149.211 Base-Backbone interact. energy: -0.548 local terms energy: -153.556506 where: bonds (distance) C4'-P energy: -28.822 bonds (distance) P-C4' energy: -27.029 flat angles C4'-P-C4' energy: -31.334 flat angles P-C4'-P energy: -20.764 tors. eta vs tors. theta energy: -45.607 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: 45 Temperature: 1.050000 Total energy: -425.036417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.036417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.107514 (E_RNA) where: Base-Base interactions energy: -299.884 where: short stacking energy: -126.663 Base-Backbone interact. energy: 0.136 local terms energy: -125.359553 where: bonds (distance) C4'-P energy: -20.044 bonds (distance) P-C4' energy: -25.879 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -14.432 tors. eta vs tors. theta energy: -34.347 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -420.758344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.758344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.920761 (E_RNA) where: Base-Base interactions energy: -280.571 where: short stacking energy: -132.054 Base-Backbone interact. energy: -0.277 local terms energy: -140.073059 where: bonds (distance) C4'-P energy: -29.317 bonds (distance) P-C4' energy: -24.143 flat angles C4'-P-C4' energy: -28.434 flat angles P-C4'-P energy: -16.841 tors. eta vs tors. theta energy: -41.338 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: 2 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -451.697287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.697287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.723728 (E_RNA) where: Base-Base interactions energy: -312.162 where: short stacking energy: -141.153 Base-Backbone interact. energy: -0.414 local terms energy: -139.148148 where: bonds (distance) C4'-P energy: -27.335 bonds (distance) P-C4' energy: -14.905 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -21.983 tors. eta vs tors. theta energy: -43.583 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -424.296206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.296206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.314600 (E_RNA) where: Base-Base interactions energy: -285.769 where: short stacking energy: -125.903 Base-Backbone interact. energy: -0.127 local terms energy: -138.418535 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -29.321 flat angles C4'-P-C4' energy: -24.659 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: -37.628 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -326.978027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.978027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.014055 (E_RNA) where: Base-Base interactions energy: -223.485 where: short stacking energy: -102.707 Base-Backbone interact. energy: -0.480 local terms energy: -103.049178 where: bonds (distance) C4'-P energy: -21.859 bonds (distance) P-C4' energy: -20.855 flat angles C4'-P-C4' energy: -25.136 flat angles P-C4'-P energy: -15.829 tors. eta vs tors. theta energy: -19.370 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: 9, replica: 1 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -310.713337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.713337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.860948 (E_RNA) where: Base-Base interactions energy: -208.329 where: short stacking energy: -98.231 Base-Backbone interact. energy: -0.275 local terms energy: -102.256923 where: bonds (distance) C4'-P energy: -16.999 bonds (distance) P-C4' energy: -22.702 flat angles C4'-P-C4' energy: -22.652 flat angles P-C4'-P energy: -17.616 tors. eta vs tors. theta energy: -22.287 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: 9 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -299.412266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.412266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.436511 (E_RNA) where: Base-Base interactions energy: -200.951 where: short stacking energy: -79.552 Base-Backbone interact. energy: -0.296 local terms energy: -98.189994 where: bonds (distance) C4'-P energy: -22.156 bonds (distance) P-C4' energy: -23.015 flat angles C4'-P-C4' energy: -23.082 flat angles P-C4'-P energy: -17.017 tors. eta vs tors. theta energy: -12.920 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: 3 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -493.689395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.689395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.689395 (E_RNA) where: Base-Base interactions energy: -335.016 where: short stacking energy: -148.852 Base-Backbone interact. energy: -0.265 local terms energy: -158.408069 where: bonds (distance) C4'-P energy: -28.038 bonds (distance) P-C4' energy: -27.112 flat angles C4'-P-C4' energy: -34.476 flat angles P-C4'-P energy: -20.515 tors. eta vs tors. theta energy: -48.268 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: 46 Temperature: 0.950000 Total energy: -482.274885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.274885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.416897 (E_RNA) where: Base-Base interactions energy: -334.492 where: short stacking energy: -156.523 Base-Backbone interact. energy: -0.001 local terms energy: -147.923752 where: bonds (distance) C4'-P energy: -25.326 bonds (distance) P-C4' energy: -27.603 flat angles C4'-P-C4' energy: -29.959 flat angles P-C4'-P energy: -20.104 tors. eta vs tors. theta energy: -44.930 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: 10 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -450.285682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.285682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.400018 (E_RNA) where: Base-Base interactions energy: -306.685 where: short stacking energy: -137.757 Base-Backbone interact. energy: -1.024 local terms energy: -142.691718 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -27.921 flat angles C4'-P-C4' energy: -29.367 flat angles P-C4'-P energy: -17.258 tors. eta vs tors. theta energy: -41.866 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: 5 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -471.465770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.465770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.543929 (E_RNA) where: Base-Base interactions energy: -328.174 where: short stacking energy: -145.074 Base-Backbone interact. energy: -0.246 local terms energy: -143.123792 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -31.424 flat angles P-C4'-P energy: -19.726 tors. eta vs tors. theta energy: -40.261 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: 46 Temperature: 1.100000 Total energy: -426.842931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.842931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.926131 (E_RNA) where: Base-Base interactions energy: -285.423 where: short stacking energy: -132.455 Base-Backbone interact. energy: 0.226 local terms energy: -141.728684 where: bonds (distance) C4'-P energy: -27.292 bonds (distance) P-C4' energy: -26.242 flat angles C4'-P-C4' energy: -28.589 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: -38.203 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -430.284046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.284046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.400457 (E_RNA) where: Base-Base interactions energy: -300.640 where: short stacking energy: -134.826 Base-Backbone interact. energy: -0.443 local terms energy: -129.317493 where: bonds (distance) C4'-P energy: -19.146 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -25.011 flat angles P-C4'-P energy: -16.714 tors. eta vs tors. theta energy: -39.805 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: 6 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -378.694558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.694558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.725738 (E_RNA) where: Base-Base interactions energy: -257.605 where: short stacking energy: -112.574 Base-Backbone interact. energy: -0.537 local terms energy: -120.583533 where: bonds (distance) C4'-P energy: -18.433 bonds (distance) P-C4' energy: -26.978 flat angles C4'-P-C4' energy: -27.933 flat angles P-C4'-P energy: -20.634 tors. eta vs tors. theta energy: -26.605 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: 7 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -302.495221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.495221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.719900 (E_RNA) where: Base-Base interactions energy: -197.183 where: short stacking energy: -89.930 Base-Backbone interact. energy: -0.413 local terms energy: -105.124123 where: bonds (distance) C4'-P energy: -25.636 bonds (distance) P-C4' energy: -21.230 flat angles C4'-P-C4' energy: -23.949 flat angles P-C4'-P energy: -20.018 tors. eta vs tors. theta energy: -14.291 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: 9, replica: 1 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -321.341152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.341152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.411489 (E_RNA) where: Base-Base interactions energy: -220.870 where: short stacking energy: -100.891 Base-Backbone interact. energy: -0.033 local terms energy: -100.507854 where: bonds (distance) C4'-P energy: -24.221 bonds (distance) P-C4' energy: -23.000 flat angles C4'-P-C4' energy: -19.186 flat angles P-C4'-P energy: -13.248 tors. eta vs tors. theta energy: -20.853 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -298.632940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.632940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.673640 (E_RNA) where: Base-Base interactions energy: -188.693 where: short stacking energy: -85.314 Base-Backbone interact. energy: -0.246 local terms energy: -109.734610 where: bonds (distance) C4'-P energy: -17.058 bonds (distance) P-C4' energy: -29.995 flat angles C4'-P-C4' energy: -27.270 flat angles P-C4'-P energy: -17.304 tors. eta vs tors. theta energy: -18.107 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -488.660874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.660874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.660874 (E_RNA) where: Base-Base interactions energy: -333.807 where: short stacking energy: -149.991 Base-Backbone interact. energy: -0.130 local terms energy: -154.723940 where: bonds (distance) C4'-P energy: -34.099 bonds (distance) P-C4' energy: -29.124 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -18.020 tors. eta vs tors. theta energy: -42.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -491.354246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.354246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.368678 (E_RNA) where: Base-Base interactions energy: -335.679 where: short stacking energy: -155.664 Base-Backbone interact. energy: -0.020 local terms energy: -155.669994 where: bonds (distance) C4'-P energy: -26.584 bonds (distance) P-C4' energy: -24.712 flat angles C4'-P-C4' energy: -32.285 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: -48.453 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -461.525609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.525609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.700287 (E_RNA) where: Base-Base interactions energy: -310.444 where: short stacking energy: -141.616 Base-Backbone interact. energy: -0.582 local terms energy: -150.674990 where: bonds (distance) C4'-P energy: -30.748 bonds (distance) P-C4' energy: -24.801 flat angles C4'-P-C4' energy: -31.618 flat angles P-C4'-P energy: -23.086 tors. eta vs tors. theta energy: -40.421 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -468.193178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.193178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.344970 (E_RNA) where: Base-Base interactions energy: -323.917 where: short stacking energy: -142.766 Base-Backbone interact. energy: -0.063 local terms energy: -144.364655 where: bonds (distance) C4'-P energy: -24.274 bonds (distance) P-C4' energy: -26.467 flat angles C4'-P-C4' energy: -33.542 flat angles P-C4'-P energy: -19.536 tors. eta vs tors. theta energy: -40.546 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: 47 Temperature: 1.100000 Total energy: -460.000737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.000737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.121456 (E_RNA) where: Base-Base interactions energy: -329.051 where: short stacking energy: -146.826 Base-Backbone interact. energy: 0.585 local terms energy: -131.655151 where: bonds (distance) C4'-P energy: -23.319 bonds (distance) P-C4' energy: -12.209 flat angles C4'-P-C4' energy: -30.996 flat angles P-C4'-P energy: -18.422 tors. eta vs tors. theta energy: -46.708 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -429.181893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.181893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.242768 (E_RNA) where: Base-Base interactions energy: -297.926 where: short stacking energy: -131.194 Base-Backbone interact. energy: -0.053 local terms energy: -131.263306 where: bonds (distance) C4'-P energy: -28.691 bonds (distance) P-C4' energy: -21.098 flat angles C4'-P-C4' energy: -24.153 flat angles P-C4'-P energy: -16.382 tors. eta vs tors. theta energy: -40.939 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -390.612590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.612590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.837356 (E_RNA) where: Base-Base interactions energy: -268.760 where: short stacking energy: -122.928 Base-Backbone interact. energy: 0.562 local terms energy: -122.639267 where: bonds (distance) C4'-P energy: -23.422 bonds (distance) P-C4' energy: -21.254 flat angles C4'-P-C4' energy: -27.262 flat angles P-C4'-P energy: -18.597 tors. eta vs tors. theta energy: -32.104 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -296.051757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.051757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.051757 (E_RNA) where: Base-Base interactions energy: -194.036 where: short stacking energy: -88.618 Base-Backbone interact. energy: -0.961 local terms energy: -101.054791 where: bonds (distance) C4'-P energy: -24.598 bonds (distance) P-C4' energy: -25.722 flat angles C4'-P-C4' energy: -21.372 flat angles P-C4'-P energy: -10.293 tors. eta vs tors. theta energy: -19.070 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -305.052510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.052510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.077747 (E_RNA) where: Base-Base interactions energy: -197.499 where: short stacking energy: -86.297 Base-Backbone interact. energy: -0.968 local terms energy: -106.610580 where: bonds (distance) C4'-P energy: -23.922 bonds (distance) P-C4' energy: -22.494 flat angles C4'-P-C4' energy: -27.468 flat angles P-C4'-P energy: -13.195 tors. eta vs tors. theta energy: -19.531 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -277.673363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.673363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.806822 (E_RNA) where: Base-Base interactions energy: -179.948 where: short stacking energy: -93.052 Base-Backbone interact. energy: -0.390 local terms energy: -97.468315 where: bonds (distance) C4'-P energy: -15.399 bonds (distance) P-C4' energy: -29.112 flat angles C4'-P-C4' energy: -16.646 flat angles P-C4'-P energy: -18.091 tors. eta vs tors. theta energy: -18.220 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -502.751086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.751086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.787012 (E_RNA) where: Base-Base interactions energy: -335.558 where: short stacking energy: -155.690 Base-Backbone interact. energy: -0.011 local terms energy: -167.217905 where: bonds (distance) C4'-P energy: -31.801 bonds (distance) P-C4' energy: -29.231 flat angles C4'-P-C4' energy: -33.072 flat angles P-C4'-P energy: -24.543 tors. eta vs tors. theta energy: -48.572 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: 8 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -485.573622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.573622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.643285 (E_RNA) where: Base-Base interactions energy: -327.326 where: short stacking energy: -149.252 Base-Backbone interact. energy: -0.006 local terms energy: -158.311419 where: bonds (distance) C4'-P energy: -27.985 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -31.797 flat angles P-C4'-P energy: -24.259 tors. eta vs tors. theta energy: -46.125 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: 48 Temperature: 1.000000 Total energy: -480.657991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.657991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.733012 (E_RNA) where: Base-Base interactions energy: -330.569 where: short stacking energy: -148.843 Base-Backbone interact. energy: -0.083 local terms energy: -150.081290 where: bonds (distance) C4'-P energy: -27.492 bonds (distance) P-C4' energy: -28.305 flat angles C4'-P-C4' energy: -29.516 flat angles P-C4'-P energy: -22.408 tors. eta vs tors. theta energy: -42.361 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: 48 Temperature: 1.050000 Total energy: -472.599909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.599909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.632117 (E_RNA) where: Base-Base interactions energy: -326.290 where: short stacking energy: -149.009 Base-Backbone interact. energy: -0.188 local terms energy: -146.153917 where: bonds (distance) C4'-P energy: -27.135 bonds (distance) P-C4' energy: -30.543 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -18.039 tors. eta vs tors. theta energy: -42.904 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: 5 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -453.068558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.068558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.107510 (E_RNA) where: Base-Base interactions energy: -310.645 where: short stacking energy: -130.301 Base-Backbone interact. energy: -0.006 local terms energy: -142.456293 where: bonds (distance) C4'-P energy: -27.757 bonds (distance) P-C4' energy: -26.951 flat angles C4'-P-C4' energy: -24.744 flat angles P-C4'-P energy: -23.149 tors. eta vs tors. theta energy: -39.855 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -453.997296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.997296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.103341 (E_RNA) where: Base-Base interactions energy: -308.938 where: short stacking energy: -140.368 Base-Backbone interact. energy: -0.717 local terms energy: -144.447490 where: bonds (distance) C4'-P energy: -28.374 bonds (distance) P-C4' energy: -21.612 flat angles C4'-P-C4' energy: -29.956 flat angles P-C4'-P energy: -18.681 tors. eta vs tors. theta energy: -45.825 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -374.452098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.452098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.575773 (E_RNA) where: Base-Base interactions energy: -262.354 where: short stacking energy: -118.405 Base-Backbone interact. energy: -0.333 local terms energy: -111.888914 where: bonds (distance) C4'-P energy: -12.674 bonds (distance) P-C4' energy: -22.060 flat angles C4'-P-C4' energy: -26.706 flat angles P-C4'-P energy: -17.916 tors. eta vs tors. theta energy: -32.533 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: 1 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -329.087015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.087015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.259619 (E_RNA) where: Base-Base interactions energy: -218.382 where: short stacking energy: -97.313 Base-Backbone interact. energy: -0.204 local terms energy: -110.673328 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -24.819 flat angles C4'-P-C4' energy: -26.321 flat angles P-C4'-P energy: -15.451 tors. eta vs tors. theta energy: -18.650 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -325.801107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.801107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.958591 (E_RNA) where: Base-Base interactions energy: -215.947 where: short stacking energy: -102.058 Base-Backbone interact. energy: -0.233 local terms energy: -109.778396 where: bonds (distance) C4'-P energy: -25.081 bonds (distance) P-C4' energy: -26.332 flat angles C4'-P-C4' energy: -20.700 flat angles P-C4'-P energy: -15.435 tors. eta vs tors. theta energy: -22.229 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: 9 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -285.443109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.443109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.466939 (E_RNA) where: Base-Base interactions energy: -200.025 where: short stacking energy: -85.010 Base-Backbone interact. energy: -0.893 local terms energy: -84.548372 where: bonds (distance) C4'-P energy: -18.760 bonds (distance) P-C4' energy: -16.423 flat angles C4'-P-C4' energy: -20.323 flat angles P-C4'-P energy: -10.126 tors. eta vs tors. theta energy: -18.916 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: 3 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -484.609365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.609365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.674372 (E_RNA) where: Base-Base interactions energy: -333.014 where: short stacking energy: -149.176 Base-Backbone interact. energy: -0.046 local terms energy: -151.614730 where: bonds (distance) C4'-P energy: -24.037 bonds (distance) P-C4' energy: -29.573 flat angles C4'-P-C4' energy: -30.240 flat angles P-C4'-P energy: -21.200 tors. eta vs tors. theta energy: -46.564 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -484.352320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.352320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.420253 (E_RNA) where: Base-Base interactions energy: -338.556 where: short stacking energy: -150.394 Base-Backbone interact. energy: -0.591 local terms energy: -145.273116 where: bonds (distance) C4'-P energy: -20.196 bonds (distance) P-C4' energy: -24.818 flat angles C4'-P-C4' energy: -30.420 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -48.309 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: 8 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -475.109328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.109328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.123638 (E_RNA) where: Base-Base interactions energy: -328.753 where: short stacking energy: -146.462 Base-Backbone interact. energy: -0.123 local terms energy: -146.247331 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -27.101 flat angles C4'-P-C4' energy: -30.078 flat angles P-C4'-P energy: -20.453 tors. eta vs tors. theta energy: -43.868 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: 10 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -469.541790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.541790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.568647 (E_RNA) where: Base-Base interactions energy: -323.520 where: short stacking energy: -151.394 Base-Backbone interact. energy: -0.153 local terms energy: -145.895623 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -25.555 flat angles C4'-P-C4' energy: -32.456 flat angles P-C4'-P energy: -17.020 tors. eta vs tors. theta energy: -44.899 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: 5 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -445.809660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.809660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.097865 (E_RNA) where: Base-Base interactions energy: -304.607 where: short stacking energy: -136.673 Base-Backbone interact. energy: -0.009 local terms energy: -141.482166 where: bonds (distance) C4'-P energy: -25.765 bonds (distance) P-C4' energy: -23.050 flat angles C4'-P-C4' energy: -30.373 flat angles P-C4'-P energy: -23.721 tors. eta vs tors. theta energy: -38.573 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -450.324747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.324747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.547465 (E_RNA) where: Base-Base interactions energy: -310.187 where: short stacking energy: -154.323 Base-Backbone interact. energy: -0.410 local terms energy: -139.951025 where: bonds (distance) C4'-P energy: -30.336 bonds (distance) P-C4' energy: -23.209 flat angles C4'-P-C4' energy: -28.232 flat angles P-C4'-P energy: -15.129 tors. eta vs tors. theta energy: -43.045 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -373.428205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.428205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.467732 (E_RNA) where: Base-Base interactions energy: -252.801 where: short stacking energy: -111.056 Base-Backbone interact. energy: -0.339 local terms energy: -120.327031 where: bonds (distance) C4'-P energy: -20.423 bonds (distance) P-C4' energy: -26.720 flat angles C4'-P-C4' energy: -24.396 flat angles P-C4'-P energy: -20.465 tors. eta vs tors. theta energy: -28.323 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -323.742049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.742049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.815576 (E_RNA) where: Base-Base interactions energy: -222.851 where: short stacking energy: -101.488 Base-Backbone interact. energy: -0.711 local terms energy: -100.253992 where: bonds (distance) C4'-P energy: -17.101 bonds (distance) P-C4' energy: -24.880 flat angles C4'-P-C4' energy: -21.714 flat angles P-C4'-P energy: -8.859 tors. eta vs tors. theta energy: -27.699 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -310.996463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.996463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.038773 (E_RNA) where: Base-Base interactions energy: -200.323 where: short stacking energy: -87.885 Base-Backbone interact. energy: -0.207 local terms energy: -110.508108 where: bonds (distance) C4'-P energy: -25.103 bonds (distance) P-C4' energy: -27.819 flat angles C4'-P-C4' energy: -18.936 flat angles P-C4'-P energy: -13.982 tors. eta vs tors. theta energy: -24.668 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -289.454342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.454342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.485741 (E_RNA) where: Base-Base interactions energy: -191.358 where: short stacking energy: -80.105 Base-Backbone interact. energy: -0.344 local terms energy: -97.783846 where: bonds (distance) C4'-P energy: -23.372 bonds (distance) P-C4' energy: -24.854 flat angles C4'-P-C4' energy: -29.196 flat angles P-C4'-P energy: -11.274 tors. eta vs tors. theta energy: -9.088 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -491.462972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.462972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.525284 (E_RNA) where: Base-Base interactions energy: -338.030 where: short stacking energy: -159.803 Base-Backbone interact. energy: -0.016 local terms energy: -153.479477 where: bonds (distance) C4'-P energy: -27.334 bonds (distance) P-C4' energy: -27.605 flat angles C4'-P-C4' energy: -29.196 flat angles P-C4'-P energy: -25.593 tors. eta vs tors. theta energy: -43.752 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -485.458453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.458453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.458453 (E_RNA) where: Base-Base interactions energy: -334.570 where: short stacking energy: -152.768 Base-Backbone interact. energy: -0.471 local terms energy: -150.417795 where: bonds (distance) C4'-P energy: -22.257 bonds (distance) P-C4' energy: -25.671 flat angles C4'-P-C4' energy: -32.501 flat angles P-C4'-P energy: -25.046 tors. eta vs tors. theta energy: -44.943 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -487.923207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.923207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.988509 (E_RNA) where: Base-Base interactions energy: -327.252 where: short stacking energy: -154.663 Base-Backbone interact. energy: -0.004 local terms energy: -160.732217 where: bonds (distance) C4'-P energy: -31.657 bonds (distance) P-C4' energy: -30.477 flat angles C4'-P-C4' energy: -29.363 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -45.447 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -468.494738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.494738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.731509 (E_RNA) where: Base-Base interactions energy: -327.098 where: short stacking energy: -151.999 Base-Backbone interact. energy: -0.046 local terms energy: -141.587453 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -22.840 flat angles C4'-P-C4' energy: -29.998 flat angles P-C4'-P energy: -17.132 tors. eta vs tors. theta energy: -47.354 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: 5, replica: 4 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -474.659212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.659212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.744080 (E_RNA) where: Base-Base interactions energy: -327.622 where: short stacking energy: -156.173 Base-Backbone interact. energy: -0.084 local terms energy: -147.037356 where: bonds (distance) C4'-P energy: -21.679 bonds (distance) P-C4' energy: -29.214 flat angles C4'-P-C4' energy: -29.422 flat angles P-C4'-P energy: -23.199 tors. eta vs tors. theta energy: -43.524 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -423.965204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.965204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.991483 (E_RNA) where: Base-Base interactions energy: -288.892 where: short stacking energy: -133.185 Base-Backbone interact. energy: -0.113 local terms energy: -134.987190 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -23.858 flat angles C4'-P-C4' energy: -24.742 flat angles P-C4'-P energy: -19.457 tors. eta vs tors. theta energy: -40.261 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -373.888880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.888880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.933641 (E_RNA) where: Base-Base interactions energy: -259.070 where: short stacking energy: -110.449 Base-Backbone interact. energy: -0.949 local terms energy: -113.914603 where: bonds (distance) C4'-P energy: -19.895 bonds (distance) P-C4' energy: -24.160 flat angles C4'-P-C4' energy: -20.756 flat angles P-C4'-P energy: -21.989 tors. eta vs tors. theta energy: -27.114 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: 7 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -358.625341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.625341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.175370 (E_RNA) where: Base-Base interactions energy: -254.360 where: short stacking energy: -111.384 Base-Backbone interact. energy: -0.183 local terms energy: -104.632129 where: bonds (distance) C4'-P energy: -13.105 bonds (distance) P-C4' energy: -23.717 flat angles C4'-P-C4' energy: -20.369 flat angles P-C4'-P energy: -19.357 tors. eta vs tors. theta energy: -28.083 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -315.310240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.310240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.684734 (E_RNA) where: Base-Base interactions energy: -207.739 where: short stacking energy: -94.229 Base-Backbone interact. energy: -0.534 local terms energy: -107.411406 where: bonds (distance) C4'-P energy: -18.966 bonds (distance) P-C4' energy: -28.940 flat angles C4'-P-C4' energy: -20.471 flat angles P-C4'-P energy: -17.630 tors. eta vs tors. theta energy: -21.404 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: 1 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -293.133144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.133144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.250002 (E_RNA) where: Base-Base interactions energy: -195.689 where: short stacking energy: -98.344 Base-Backbone interact. energy: -0.266 local terms energy: -97.294877 where: bonds (distance) C4'-P energy: -13.749 bonds (distance) P-C4' energy: -23.266 flat angles C4'-P-C4' energy: -25.933 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -14.785 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: 1, replica: 3 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -501.688032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.688032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.713458 (E_RNA) where: Base-Base interactions energy: -340.363 where: short stacking energy: -162.058 Base-Backbone interact. energy: -0.148 local terms energy: -161.202286 where: bonds (distance) C4'-P energy: -30.369 bonds (distance) P-C4' energy: -28.024 flat angles C4'-P-C4' energy: -32.508 flat angles P-C4'-P energy: -24.131 tors. eta vs tors. theta energy: -46.170 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -485.512452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.512452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.569206 (E_RNA) where: Base-Base interactions energy: -330.217 where: short stacking energy: -145.265 Base-Backbone interact. energy: -0.077 local terms energy: -155.274503 where: bonds (distance) C4'-P energy: -24.830 bonds (distance) P-C4' energy: -28.106 flat angles C4'-P-C4' energy: -30.892 flat angles P-C4'-P energy: -24.107 tors. eta vs tors. theta energy: -47.339 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: 2 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -473.139557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.139557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.207654 (E_RNA) where: Base-Base interactions energy: -320.604 where: short stacking energy: -149.963 Base-Backbone interact. energy: -1.960 local terms energy: -150.643042 where: bonds (distance) C4'-P energy: -23.207 bonds (distance) P-C4' energy: -30.333 flat angles C4'-P-C4' energy: -30.417 flat angles P-C4'-P energy: -23.927 tors. eta vs tors. theta energy: -42.758 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: 4 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -463.617525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.617525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.700313 (E_RNA) where: Base-Base interactions energy: -325.939 where: short stacking energy: -139.764 Base-Backbone interact. energy: -1.186 local terms energy: -136.575728 where: bonds (distance) C4'-P energy: -25.554 bonds (distance) P-C4' energy: -18.559 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -19.051 tors. eta vs tors. theta energy: -42.042 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: 51 Temperature: 1.100000 Total energy: -446.537075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.537075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.554142 (E_RNA) where: Base-Base interactions energy: -311.645 where: short stacking energy: -143.031 Base-Backbone interact. energy: 0.462 local terms energy: -135.371144 where: bonds (distance) C4'-P energy: -18.119 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -28.560 flat angles P-C4'-P energy: -18.093 tors. eta vs tors. theta energy: -43.420 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -398.128292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.128292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.216077 (E_RNA) where: Base-Base interactions energy: -267.368 where: short stacking energy: -120.560 Base-Backbone interact. energy: -0.894 local terms energy: -129.953366 where: bonds (distance) C4'-P energy: -23.119 bonds (distance) P-C4' energy: -25.169 flat angles C4'-P-C4' energy: -26.859 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -33.147 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: -394.495489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.495489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.546419 (E_RNA) where: Base-Base interactions energy: -270.177 where: short stacking energy: -124.405 Base-Backbone interact. energy: -0.240 local terms energy: -124.128917 where: bonds (distance) C4'-P energy: -22.162 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -24.591 flat angles P-C4'-P energy: -18.119 tors. eta vs tors. theta energy: -31.387 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -347.391886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.391886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.870810 (E_RNA) where: Base-Base interactions energy: -232.646 where: short stacking energy: -98.080 Base-Backbone interact. energy: -0.460 local terms energy: -114.764577 where: bonds (distance) C4'-P energy: -23.468 bonds (distance) P-C4' energy: -23.910 flat angles C4'-P-C4' energy: -30.545 flat angles P-C4'-P energy: -10.783 tors. eta vs tors. theta energy: -26.059 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -308.801173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.801173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.831619 (E_RNA) where: Base-Base interactions energy: -200.710 where: short stacking energy: -97.533 Base-Backbone interact. energy: -0.952 local terms energy: -107.169392 where: bonds (distance) C4'-P energy: -22.723 bonds (distance) P-C4' energy: -22.205 flat angles C4'-P-C4' energy: -24.880 flat angles P-C4'-P energy: -9.825 tors. eta vs tors. theta energy: -27.536 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -294.012193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.012193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.138072 (E_RNA) where: Base-Base interactions energy: -197.330 where: short stacking energy: -100.747 Base-Backbone interact. energy: 1.379 local terms energy: -98.186595 where: bonds (distance) C4'-P energy: -23.902 bonds (distance) P-C4' energy: -18.997 flat angles C4'-P-C4' energy: -22.240 flat angles P-C4'-P energy: -15.647 tors. eta vs tors. theta energy: -17.400 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: 52 Temperature: 0.900000 Total energy: -498.040399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.040399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.100510 (E_RNA) where: Base-Base interactions energy: -334.339 where: short stacking energy: -148.023 Base-Backbone interact. energy: -0.064 local terms energy: -163.697428 where: bonds (distance) C4'-P energy: -25.811 bonds (distance) P-C4' energy: -33.026 flat angles C4'-P-C4' energy: -32.837 flat angles P-C4'-P energy: -26.185 tors. eta vs tors. theta energy: -45.839 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -480.564120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.564120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.608182 (E_RNA) where: Base-Base interactions energy: -333.618 where: short stacking energy: -154.149 Base-Backbone interact. energy: -0.493 local terms energy: -146.496355 where: bonds (distance) C4'-P energy: -26.502 bonds (distance) P-C4' energy: -29.748 flat angles C4'-P-C4' energy: -25.694 flat angles P-C4'-P energy: -20.751 tors. eta vs tors. theta energy: -43.801 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: 2 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -469.788958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.788958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.937677 (E_RNA) where: Base-Base interactions energy: -317.792 where: short stacking energy: -142.945 Base-Backbone interact. energy: 0.294 local terms energy: -152.439822 where: bonds (distance) C4'-P energy: -27.652 bonds (distance) P-C4' energy: -26.381 flat angles C4'-P-C4' energy: -32.872 flat angles P-C4'-P energy: -20.909 tors. eta vs tors. theta energy: -44.626 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -452.952815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.952815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.006336 (E_RNA) where: Base-Base interactions energy: -321.425 where: short stacking energy: -136.127 Base-Backbone interact. energy: -0.001 local terms energy: -131.580193 where: bonds (distance) C4'-P energy: -19.424 bonds (distance) P-C4' energy: -20.821 flat angles C4'-P-C4' energy: -30.848 flat angles P-C4'-P energy: -21.377 tors. eta vs tors. theta energy: -39.110 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: 52 Temperature: 1.100000 Total energy: -422.328472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.328472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.344961 (E_RNA) where: Base-Base interactions energy: -280.357 where: short stacking energy: -131.235 Base-Backbone interact. energy: 0.003 local terms energy: -141.990854 where: bonds (distance) C4'-P energy: -23.405 bonds (distance) P-C4' energy: -27.488 flat angles C4'-P-C4' energy: -29.945 flat angles P-C4'-P energy: -23.437 tors. eta vs tors. theta energy: -37.716 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: 6 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -401.450451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.450451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.499636 (E_RNA) where: Base-Base interactions energy: -278.352 where: short stacking energy: -129.412 Base-Backbone interact. energy: -0.079 local terms energy: -123.069102 where: bonds (distance) C4'-P energy: -19.892 bonds (distance) P-C4' energy: -23.618 flat angles C4'-P-C4' energy: -22.661 flat angles P-C4'-P energy: -23.147 tors. eta vs tors. theta energy: -33.751 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -353.188402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.188402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.398742 (E_RNA) where: Base-Base interactions energy: -245.584 where: short stacking energy: -119.950 Base-Backbone interact. energy: 0.474 local terms energy: -108.288599 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -19.618 flat angles C4'-P-C4' energy: -21.087 flat angles P-C4'-P energy: -17.215 tors. eta vs tors. theta energy: -29.061 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: 52 Temperature: 1.250000 Total energy: -388.777554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.777554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.217447 (E_RNA) where: Base-Base interactions energy: -270.802 where: short stacking energy: -117.793 Base-Backbone interact. energy: -0.233 local terms energy: -118.182500 where: bonds (distance) C4'-P energy: -24.330 bonds (distance) P-C4' energy: -21.390 flat angles C4'-P-C4' energy: -25.595 flat angles P-C4'-P energy: -13.899 tors. eta vs tors. theta energy: -32.969 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: 9, replica: 1 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -325.587670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.587670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.713080 (E_RNA) where: Base-Base interactions energy: -218.355 where: short stacking energy: -103.636 Base-Backbone interact. energy: 2.118 local terms energy: -109.476603 where: bonds (distance) C4'-P energy: -19.361 bonds (distance) P-C4' energy: -27.206 flat angles C4'-P-C4' energy: -29.800 flat angles P-C4'-P energy: -9.385 tors. eta vs tors. theta energy: -23.724 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -289.570097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.570097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.570097 (E_RNA) where: Base-Base interactions energy: -191.733 where: short stacking energy: -81.885 Base-Backbone interact. energy: -0.298 local terms energy: -97.539275 where: bonds (distance) C4'-P energy: -21.862 bonds (distance) P-C4' energy: -19.393 flat angles C4'-P-C4' energy: -25.935 flat angles P-C4'-P energy: -12.623 tors. eta vs tors. theta energy: -17.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -489.819248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.819248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.888235 (E_RNA) where: Base-Base interactions energy: -335.208 where: short stacking energy: -159.662 Base-Backbone interact. energy: -0.396 local terms energy: -154.283781 where: bonds (distance) C4'-P energy: -23.836 bonds (distance) P-C4' energy: -28.739 flat angles C4'-P-C4' energy: -30.592 flat angles P-C4'-P energy: -24.246 tors. eta vs tors. theta energy: -46.871 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -478.859449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.859449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.864582 (E_RNA) where: Base-Base interactions energy: -336.272 where: short stacking energy: -148.298 Base-Backbone interact. energy: -0.066 local terms energy: -142.526578 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -30.403 flat angles P-C4'-P energy: -22.350 tors. eta vs tors. theta energy: -41.363 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: 53 Temperature: 1.000000 Total energy: -464.597297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.597297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.623540 (E_RNA) where: Base-Base interactions energy: -323.380 where: short stacking energy: -139.871 Base-Backbone interact. energy: -0.117 local terms energy: -141.126762 where: bonds (distance) C4'-P energy: -22.708 bonds (distance) P-C4' energy: -24.205 flat angles C4'-P-C4' energy: -26.351 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -46.080 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: 4 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -466.319293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.319293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.370532 (E_RNA) where: Base-Base interactions energy: -324.177 where: short stacking energy: -149.517 Base-Backbone interact. energy: -0.133 local terms energy: -142.060485 where: bonds (distance) C4'-P energy: -20.269 bonds (distance) P-C4' energy: -26.061 flat angles C4'-P-C4' energy: -31.763 flat angles P-C4'-P energy: -21.401 tors. eta vs tors. theta energy: -42.566 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: 53 Temperature: 1.100000 Total energy: -406.527669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.527669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.557101 (E_RNA) where: Base-Base interactions energy: -268.901 where: short stacking energy: -123.481 Base-Backbone interact. energy: -0.201 local terms energy: -137.454868 where: bonds (distance) C4'-P energy: -29.525 bonds (distance) P-C4' energy: -23.659 flat angles C4'-P-C4' energy: -30.338 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: -32.534 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: 53 Temperature: 1.150000 Total energy: -403.223028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.223028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.328465 (E_RNA) where: Base-Base interactions energy: -272.018 where: short stacking energy: -125.968 Base-Backbone interact. energy: -0.179 local terms energy: -131.131722 where: bonds (distance) C4'-P energy: -26.432 bonds (distance) P-C4' energy: -17.029 flat angles C4'-P-C4' energy: -32.593 flat angles P-C4'-P energy: -21.636 tors. eta vs tors. theta energy: -33.442 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: 7 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -359.653344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.653344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.837771 (E_RNA) where: Base-Base interactions energy: -234.373 where: short stacking energy: -110.127 Base-Backbone interact. energy: -0.729 local terms energy: -124.735974 where: bonds (distance) C4'-P energy: -26.576 bonds (distance) P-C4' energy: -30.657 flat angles C4'-P-C4' energy: -28.078 flat angles P-C4'-P energy: -14.880 tors. eta vs tors. theta energy: -24.545 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -338.015813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.015813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.084958 (E_RNA) where: Base-Base interactions energy: -231.578 where: short stacking energy: -107.724 Base-Backbone interact. energy: -0.138 local terms energy: -106.368723 where: bonds (distance) C4'-P energy: -10.299 bonds (distance) P-C4' energy: -25.324 flat angles C4'-P-C4' energy: -26.648 flat angles P-C4'-P energy: -18.489 tors. eta vs tors. theta energy: -25.609 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -317.526545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.526545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.970956 (E_RNA) where: Base-Base interactions energy: -207.668 where: short stacking energy: -95.598 Base-Backbone interact. energy: -0.397 local terms energy: -109.905455 where: bonds (distance) C4'-P energy: -19.902 bonds (distance) P-C4' energy: -31.303 flat angles C4'-P-C4' energy: -23.610 flat angles P-C4'-P energy: -11.041 tors. eta vs tors. theta energy: -24.049 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -276.376859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.376859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.413574 (E_RNA) where: Base-Base interactions energy: -185.827 where: short stacking energy: -79.950 Base-Backbone interact. energy: -0.377 local terms energy: -90.209271 where: bonds (distance) C4'-P energy: -19.878 bonds (distance) P-C4' energy: -21.145 flat angles C4'-P-C4' energy: -22.436 flat angles P-C4'-P energy: -11.800 tors. eta vs tors. theta energy: -14.950 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: 3 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -476.844722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.844722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.988403 (E_RNA) where: Base-Base interactions energy: -327.635 where: short stacking energy: -147.729 Base-Backbone interact. energy: -0.417 local terms energy: -148.936657 where: bonds (distance) C4'-P energy: -25.235 bonds (distance) P-C4' energy: -25.985 flat angles C4'-P-C4' energy: -31.324 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -44.525 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -483.723169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.723169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.792343 (E_RNA) where: Base-Base interactions energy: -326.819 where: short stacking energy: -155.385 Base-Backbone interact. energy: -0.100 local terms energy: -156.873562 where: bonds (distance) C4'-P energy: -25.098 bonds (distance) P-C4' energy: -27.745 flat angles C4'-P-C4' energy: -34.156 flat angles P-C4'-P energy: -21.070 tors. eta vs tors. theta energy: -48.804 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -468.344167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.344167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.412619 (E_RNA) where: Base-Base interactions energy: -322.719 where: short stacking energy: -153.695 Base-Backbone interact. energy: -0.172 local terms energy: -145.521558 where: bonds (distance) C4'-P energy: -26.336 bonds (distance) P-C4' energy: -24.473 flat angles C4'-P-C4' energy: -28.694 flat angles P-C4'-P energy: -20.573 tors. eta vs tors. theta energy: -45.445 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: 54 Temperature: 1.050000 Total energy: -466.619824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.619824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.802618 (E_RNA) where: Base-Base interactions energy: -325.144 where: short stacking energy: -144.919 Base-Backbone interact. energy: -1.240 local terms energy: -140.418492 where: bonds (distance) C4'-P energy: -26.810 bonds (distance) P-C4' energy: -21.539 flat angles C4'-P-C4' energy: -26.731 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -44.042 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: 6 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -452.881821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.881821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.024352 (E_RNA) where: Base-Base interactions energy: -308.809 where: short stacking energy: -132.771 Base-Backbone interact. energy: -0.043 local terms energy: -144.172554 where: bonds (distance) C4'-P energy: -24.700 bonds (distance) P-C4' energy: -26.789 flat angles C4'-P-C4' energy: -26.610 flat angles P-C4'-P energy: -18.557 tors. eta vs tors. theta energy: -47.516 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: 8 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -413.653553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.653553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.846855 (E_RNA) where: Base-Base interactions energy: -280.326 where: short stacking energy: -129.961 Base-Backbone interact. energy: -0.637 local terms energy: -132.883478 where: bonds (distance) C4'-P energy: -27.897 bonds (distance) P-C4' energy: -28.351 flat angles C4'-P-C4' energy: -26.817 flat angles P-C4'-P energy: -14.393 tors. eta vs tors. theta energy: -35.426 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -353.541704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.541704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.569921 (E_RNA) where: Base-Base interactions energy: -240.200 where: short stacking energy: -107.288 Base-Backbone interact. energy: 0.073 local terms energy: -113.443121 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -23.880 flat angles C4'-P-C4' energy: -20.488 flat angles P-C4'-P energy: -19.793 tors. eta vs tors. theta energy: -26.277 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: 5 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -357.982531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.982531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.022682 (E_RNA) where: Base-Base interactions energy: -237.024 where: short stacking energy: -113.513 Base-Backbone interact. energy: -0.410 local terms energy: -120.589222 where: bonds (distance) C4'-P energy: -26.292 bonds (distance) P-C4' energy: -25.642 flat angles C4'-P-C4' energy: -25.961 flat angles P-C4'-P energy: -17.557 tors. eta vs tors. theta energy: -25.137 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: 54 Temperature: 1.300000 Total energy: -283.889581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.889581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.931991 (E_RNA) where: Base-Base interactions energy: -185.758 where: short stacking energy: -76.142 Base-Backbone interact. energy: -0.701 local terms energy: -97.473751 where: bonds (distance) C4'-P energy: -29.872 bonds (distance) P-C4' energy: -16.228 flat angles C4'-P-C4' energy: -17.038 flat angles P-C4'-P energy: -20.767 tors. eta vs tors. theta energy: -13.568 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -358.117116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.117116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.263857 (E_RNA) where: Base-Base interactions energy: -239.959 where: short stacking energy: -103.174 Base-Backbone interact. energy: -0.193 local terms energy: -118.111562 where: bonds (distance) C4'-P energy: -26.307 bonds (distance) P-C4' energy: -23.380 flat angles C4'-P-C4' energy: -24.025 flat angles P-C4'-P energy: -19.453 tors. eta vs tors. theta energy: -24.946 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -496.334726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.334726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.373248 (E_RNA) where: Base-Base interactions energy: -341.219 where: short stacking energy: -149.954 Base-Backbone interact. energy: -0.002 local terms energy: -155.151968 where: bonds (distance) C4'-P energy: -32.783 bonds (distance) P-C4' energy: -28.122 flat angles C4'-P-C4' energy: -28.320 flat angles P-C4'-P energy: -20.045 tors. eta vs tors. theta energy: -45.882 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -484.227482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.227482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.334557 (E_RNA) where: Base-Base interactions energy: -334.771 where: short stacking energy: -153.946 Base-Backbone interact. energy: -0.218 local terms energy: -149.345923 where: bonds (distance) C4'-P energy: -27.459 bonds (distance) P-C4' energy: -26.352 flat angles C4'-P-C4' energy: -28.395 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -43.911 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -476.050595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.050595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.144955 (E_RNA) where: Base-Base interactions energy: -326.554 where: short stacking energy: -153.175 Base-Backbone interact. energy: -0.220 local terms energy: -149.371558 where: bonds (distance) C4'-P energy: -25.716 bonds (distance) P-C4' energy: -26.644 flat angles C4'-P-C4' energy: -28.592 flat angles P-C4'-P energy: -25.171 tors. eta vs tors. theta energy: -43.249 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: 55 Temperature: 1.050000 Total energy: -468.525501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.525501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.583658 (E_RNA) where: Base-Base interactions energy: -328.619 where: short stacking energy: -142.333 Base-Backbone interact. energy: -0.073 local terms energy: -139.892039 where: bonds (distance) C4'-P energy: -18.913 bonds (distance) P-C4' energy: -25.947 flat angles C4'-P-C4' energy: -31.188 flat angles P-C4'-P energy: -17.813 tors. eta vs tors. theta energy: -46.031 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -460.405782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.405782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.915629 (E_RNA) where: Base-Base interactions energy: -316.751 where: short stacking energy: -147.255 Base-Backbone interact. energy: -0.718 local terms energy: -143.446586 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -29.100 flat angles P-C4'-P energy: -20.628 tors. eta vs tors. theta energy: -42.482 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: 8 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -395.330715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.330715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.335228 (E_RNA) where: Base-Base interactions energy: -259.453 where: short stacking energy: -117.698 Base-Backbone interact. energy: -0.710 local terms energy: -135.172111 where: bonds (distance) C4'-P energy: -26.651 bonds (distance) P-C4' energy: -25.175 flat angles C4'-P-C4' energy: -30.214 flat angles P-C4'-P energy: -14.872 tors. eta vs tors. theta energy: -38.260 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -349.953692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.953692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.128262 (E_RNA) where: Base-Base interactions energy: -237.373 where: short stacking energy: -114.747 Base-Backbone interact. energy: -0.233 local terms energy: -112.522054 where: bonds (distance) C4'-P energy: -25.575 bonds (distance) P-C4' energy: -25.924 flat angles C4'-P-C4' energy: -19.616 flat angles P-C4'-P energy: -11.872 tors. eta vs tors. theta energy: -29.535 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -334.582221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.582221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.603822 (E_RNA) where: Base-Base interactions energy: -222.289 where: short stacking energy: -98.500 Base-Backbone interact. energy: -0.412 local terms energy: -111.902726 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -24.774 flat angles C4'-P-C4' energy: -25.110 flat angles P-C4'-P energy: -17.288 tors. eta vs tors. theta energy: -22.996 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -292.526830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.526830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.552069 (E_RNA) where: Base-Base interactions energy: -193.311 where: short stacking energy: -83.611 Base-Backbone interact. energy: -0.453 local terms energy: -98.788489 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -21.526 flat angles C4'-P-C4' energy: -25.973 flat angles P-C4'-P energy: -16.296 tors. eta vs tors. theta energy: -9.457 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -306.568595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.568595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.727167 (E_RNA) where: Base-Base interactions energy: -196.838 where: short stacking energy: -92.741 Base-Backbone interact. energy: -0.532 local terms energy: -109.356842 where: bonds (distance) C4'-P energy: -28.763 bonds (distance) P-C4' energy: -19.693 flat angles C4'-P-C4' energy: -24.554 flat angles P-C4'-P energy: -17.241 tors. eta vs tors. theta energy: -19.106 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -489.591307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.591307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.713459 (E_RNA) where: Base-Base interactions energy: -331.695 where: short stacking energy: -157.553 Base-Backbone interact. energy: -0.295 local terms energy: -157.723234 where: bonds (distance) C4'-P energy: -28.790 bonds (distance) P-C4' energy: -27.072 flat angles C4'-P-C4' energy: -34.069 flat angles P-C4'-P energy: -21.368 tors. eta vs tors. theta energy: -46.425 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: 10 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -477.373255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.373255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.514374 (E_RNA) where: Base-Base interactions energy: -325.983 where: short stacking energy: -151.840 Base-Backbone interact. energy: -0.045 local terms energy: -151.486494 where: bonds (distance) C4'-P energy: -30.253 bonds (distance) P-C4' energy: -26.390 flat angles C4'-P-C4' energy: -31.734 flat angles P-C4'-P energy: -19.513 tors. eta vs tors. theta energy: -43.595 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -476.532480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.532480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.589778 (E_RNA) where: Base-Base interactions energy: -333.633 where: short stacking energy: -149.945 Base-Backbone interact. energy: 0.092 local terms energy: -143.049239 where: bonds (distance) C4'-P energy: -19.672 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -30.846 flat angles P-C4'-P energy: -18.900 tors. eta vs tors. theta energy: -45.268 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: 4 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -463.095931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.095931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.267354 (E_RNA) where: Base-Base interactions energy: -316.702 where: short stacking energy: -136.833 Base-Backbone interact. energy: 0.290 local terms energy: -146.855705 where: bonds (distance) C4'-P energy: -27.715 bonds (distance) P-C4' energy: -26.324 flat angles C4'-P-C4' energy: -30.885 flat angles P-C4'-P energy: -20.241 tors. eta vs tors. theta energy: -41.690 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: 8 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -407.065559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.065559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.366986 (E_RNA) where: Base-Base interactions energy: -264.654 where: short stacking energy: -128.789 Base-Backbone interact. energy: -0.012 local terms energy: -142.700545 where: bonds (distance) C4'-P energy: -25.931 bonds (distance) P-C4' energy: -30.025 flat angles C4'-P-C4' energy: -29.354 flat angles P-C4'-P energy: -21.128 tors. eta vs tors. theta energy: -36.262 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -467.096454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.096454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.149161 (E_RNA) where: Base-Base interactions energy: -323.459 where: short stacking energy: -144.145 Base-Backbone interact. energy: -1.126 local terms energy: -142.564120 where: bonds (distance) C4'-P energy: -19.613 bonds (distance) P-C4' energy: -26.559 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -20.509 tors. eta vs tors. theta energy: -43.706 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: 56 Temperature: 1.200000 Total energy: -362.998025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.998025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.189579 (E_RNA) where: Base-Base interactions energy: -237.472 where: short stacking energy: -96.219 Base-Backbone interact. energy: -0.948 local terms energy: -124.769226 where: bonds (distance) C4'-P energy: -26.034 bonds (distance) P-C4' energy: -26.392 flat angles C4'-P-C4' energy: -23.906 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -25.611 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: 7 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -334.333139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.333139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.397256 (E_RNA) where: Base-Base interactions energy: -230.764 where: short stacking energy: -99.902 Base-Backbone interact. energy: -0.725 local terms energy: -102.907819 where: bonds (distance) C4'-P energy: -22.818 bonds (distance) P-C4' energy: -23.306 flat angles C4'-P-C4' energy: -24.725 flat angles P-C4'-P energy: -4.840 tors. eta vs tors. theta energy: -27.219 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -305.708256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.708256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.029930 (E_RNA) where: Base-Base interactions energy: -206.616 where: short stacking energy: -86.191 Base-Backbone interact. energy: 0.456 local terms energy: -99.870110 where: bonds (distance) C4'-P energy: -21.015 bonds (distance) P-C4' energy: -18.732 flat angles C4'-P-C4' energy: -22.078 flat angles P-C4'-P energy: -16.797 tors. eta vs tors. theta energy: -21.248 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: 10, replica: 9 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -273.245198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.245198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.536248 (E_RNA) where: Base-Base interactions energy: -171.344 where: short stacking energy: -71.940 Base-Backbone interact. energy: -0.268 local terms energy: -101.925101 where: bonds (distance) C4'-P energy: -22.416 bonds (distance) P-C4' energy: -20.467 flat angles C4'-P-C4' energy: -23.109 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: -13.618 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: 57 Temperature: 0.900000 Total energy: -490.443395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.443395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.519193 (E_RNA) where: Base-Base interactions energy: -331.983 where: short stacking energy: -157.154 Base-Backbone interact. energy: -0.035 local terms energy: -158.501702 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -28.821 flat angles C4'-P-C4' energy: -35.420 flat angles P-C4'-P energy: -24.183 tors. eta vs tors. theta energy: -46.029 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: 2 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -475.522610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.522610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.522610 (E_RNA) where: Base-Base interactions energy: -325.508 where: short stacking energy: -149.831 Base-Backbone interact. energy: -0.577 local terms energy: -149.438413 where: bonds (distance) C4'-P energy: -26.327 bonds (distance) P-C4' energy: -27.062 flat angles C4'-P-C4' energy: -31.429 flat angles P-C4'-P energy: -24.082 tors. eta vs tors. theta energy: -40.538 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -461.692051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.692051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.763366 (E_RNA) where: Base-Base interactions energy: -316.276 where: short stacking energy: -144.716 Base-Backbone interact. energy: 0.189 local terms energy: -145.676257 where: bonds (distance) C4'-P energy: -27.977 bonds (distance) P-C4' energy: -19.631 flat angles C4'-P-C4' energy: -31.829 flat angles P-C4'-P energy: -22.193 tors. eta vs tors. theta energy: -44.045 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: 4 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -469.920611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.920611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.922713 (E_RNA) where: Base-Base interactions energy: -322.260 where: short stacking energy: -152.622 Base-Backbone interact. energy: -0.020 local terms energy: -147.642117 where: bonds (distance) C4'-P energy: -28.302 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -25.596 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -45.482 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -406.049072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.049072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.213396 (E_RNA) where: Base-Base interactions energy: -272.234 where: short stacking energy: -134.458 Base-Backbone interact. energy: -0.526 local terms energy: -133.454208 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -27.377 flat angles C4'-P-C4' energy: -27.920 flat angles P-C4'-P energy: -17.636 tors. eta vs tors. theta energy: -36.494 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -449.992659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.992659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.996559 (E_RNA) where: Base-Base interactions energy: -302.871 where: short stacking energy: -134.346 Base-Backbone interact. energy: 0.387 local terms energy: -147.512478 where: bonds (distance) C4'-P energy: -27.335 bonds (distance) P-C4' energy: -28.217 flat angles C4'-P-C4' energy: -29.853 flat angles P-C4'-P energy: -20.499 tors. eta vs tors. theta energy: -41.609 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: 5 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -378.658353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.658353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.109547 (E_RNA) where: Base-Base interactions energy: -254.801 where: short stacking energy: -117.057 Base-Backbone interact. energy: -0.417 local terms energy: -123.891523 where: bonds (distance) C4'-P energy: -24.602 bonds (distance) P-C4' energy: -22.612 flat angles C4'-P-C4' energy: -26.545 flat angles P-C4'-P energy: -19.756 tors. eta vs tors. theta energy: -30.376 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: 1 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -343.282135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.282135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.443497 (E_RNA) where: Base-Base interactions energy: -233.444 where: short stacking energy: -104.573 Base-Backbone interact. energy: -0.036 local terms energy: -109.963265 where: bonds (distance) C4'-P energy: -23.057 bonds (distance) P-C4' energy: -25.211 flat angles C4'-P-C4' energy: -24.375 flat angles P-C4'-P energy: -14.354 tors. eta vs tors. theta energy: -22.966 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: 57 Temperature: 1.300000 Total energy: -321.683514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.683514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.894476 (E_RNA) where: Base-Base interactions energy: -227.944 where: short stacking energy: -103.705 Base-Backbone interact. energy: -0.737 local terms energy: -93.213820 where: bonds (distance) C4'-P energy: -20.954 bonds (distance) P-C4' energy: -26.407 flat angles C4'-P-C4' energy: -23.488 flat angles P-C4'-P energy: -0.753 tors. eta vs tors. theta energy: -21.611 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: 57 Temperature: 1.350000 Total energy: -298.646856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.646856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.962841 (E_RNA) where: Base-Base interactions energy: -207.348 where: short stacking energy: -94.941 Base-Backbone interact. energy: -1.001 local terms energy: -90.614321 where: bonds (distance) C4'-P energy: -14.277 bonds (distance) P-C4' energy: -17.609 flat angles C4'-P-C4' energy: -23.623 flat angles P-C4'-P energy: -18.889 tors. eta vs tors. theta energy: -16.217 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -487.998244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.998244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.092237 (E_RNA) where: Base-Base interactions energy: -335.561 where: short stacking energy: -153.574 Base-Backbone interact. energy: 0.110 local terms energy: -152.641602 where: bonds (distance) C4'-P energy: -27.273 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -31.746 flat angles P-C4'-P energy: -22.322 tors. eta vs tors. theta energy: -44.294 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: 3 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -479.876537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.876537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.019397 (E_RNA) where: Base-Base interactions energy: -326.673 where: short stacking energy: -149.037 Base-Backbone interact. energy: -0.172 local terms energy: -153.174640 where: bonds (distance) C4'-P energy: -28.153 bonds (distance) P-C4' energy: -25.762 flat angles C4'-P-C4' energy: -33.152 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -45.094 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -472.110946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.110946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.184816 (E_RNA) where: Base-Base interactions energy: -332.990 where: short stacking energy: -154.068 Base-Backbone interact. energy: 0.064 local terms energy: -139.258376 where: bonds (distance) C4'-P energy: -23.292 bonds (distance) P-C4' energy: -29.681 flat angles C4'-P-C4' energy: -25.004 flat angles P-C4'-P energy: -19.273 tors. eta vs tors. theta energy: -42.008 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -437.190427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.190427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.192570 (E_RNA) where: Base-Base interactions energy: -293.198 where: short stacking energy: -132.529 Base-Backbone interact. energy: -0.313 local terms energy: -143.680920 where: bonds (distance) C4'-P energy: -27.922 bonds (distance) P-C4' energy: -23.089 flat angles C4'-P-C4' energy: -33.062 flat angles P-C4'-P energy: -14.812 tors. eta vs tors. theta energy: -44.796 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -401.166253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.166253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.281061 (E_RNA) where: Base-Base interactions energy: -279.632 where: short stacking energy: -121.449 Base-Backbone interact. energy: -0.589 local terms energy: -121.059824 where: bonds (distance) C4'-P energy: -24.603 bonds (distance) P-C4' energy: -24.902 flat angles C4'-P-C4' energy: -21.889 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -31.743 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -404.184490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.184490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.392436 (E_RNA) where: Base-Base interactions energy: -279.797 where: short stacking energy: -133.507 Base-Backbone interact. energy: 0.547 local terms energy: -125.142453 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -22.950 flat angles C4'-P-C4' energy: -21.434 flat angles P-C4'-P energy: -22.632 tors. eta vs tors. theta energy: -33.042 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -360.310344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.310344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.525816 (E_RNA) where: Base-Base interactions energy: -238.339 where: short stacking energy: -105.424 Base-Backbone interact. energy: -0.252 local terms energy: -121.935003 where: bonds (distance) C4'-P energy: -25.979 bonds (distance) P-C4' energy: -28.309 flat angles C4'-P-C4' energy: -26.091 flat angles P-C4'-P energy: -18.118 tors. eta vs tors. theta energy: -23.438 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: 5 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -340.803646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.803646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.813691 (E_RNA) where: Base-Base interactions energy: -224.125 where: short stacking energy: -102.410 Base-Backbone interact. energy: 2.255 local terms energy: -118.943845 where: bonds (distance) C4'-P energy: -27.173 bonds (distance) P-C4' energy: -19.746 flat angles C4'-P-C4' energy: -31.748 flat angles P-C4'-P energy: -12.181 tors. eta vs tors. theta energy: -28.097 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: 7 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -322.059162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.059162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.081504 (E_RNA) where: Base-Base interactions energy: -211.084 where: short stacking energy: -96.529 Base-Backbone interact. energy: -0.092 local terms energy: -110.905035 where: bonds (distance) C4'-P energy: -23.532 bonds (distance) P-C4' energy: -25.395 flat angles C4'-P-C4' energy: -22.206 flat angles P-C4'-P energy: -12.162 tors. eta vs tors. theta energy: -27.610 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: 58 Temperature: 1.350000 Total energy: -298.182896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.182896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.214064 (E_RNA) where: Base-Base interactions energy: -189.204 where: short stacking energy: -90.864 Base-Backbone interact. energy: 0.078 local terms energy: -109.088977 where: bonds (distance) C4'-P energy: -20.628 bonds (distance) P-C4' energy: -29.472 flat angles C4'-P-C4' energy: -25.883 flat angles P-C4'-P energy: -12.560 tors. eta vs tors. theta energy: -20.546 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -493.573594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.573594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.622956 (E_RNA) where: Base-Base interactions energy: -337.022 where: short stacking energy: -152.874 Base-Backbone interact. energy: -0.246 local terms energy: -156.354370 where: bonds (distance) C4'-P energy: -24.929 bonds (distance) P-C4' energy: -30.033 flat angles C4'-P-C4' energy: -33.281 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -46.477 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: 59 Temperature: 0.950000 Total energy: -484.754969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.754969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.902418 (E_RNA) where: Base-Base interactions energy: -327.936 where: short stacking energy: -153.550 Base-Backbone interact. energy: -0.353 local terms energy: -156.613402 where: bonds (distance) C4'-P energy: -30.655 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -47.087 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -471.397783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.397783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.539785 (E_RNA) where: Base-Base interactions energy: -318.724 where: short stacking energy: -152.455 Base-Backbone interact. energy: -0.389 local terms energy: -152.426567 where: bonds (distance) C4'-P energy: -23.442 bonds (distance) P-C4' energy: -29.157 flat angles C4'-P-C4' energy: -31.470 flat angles P-C4'-P energy: -26.248 tors. eta vs tors. theta energy: -42.110 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: 10 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -453.662185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.662185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.666010 (E_RNA) where: Base-Base interactions energy: -321.601 where: short stacking energy: -147.913 Base-Backbone interact. energy: 0.908 local terms energy: -132.972442 where: bonds (distance) C4'-P energy: -21.679 bonds (distance) P-C4' energy: -20.248 flat angles C4'-P-C4' energy: -25.893 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -41.824 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -405.636067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.636067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.636067 (E_RNA) where: Base-Base interactions energy: -281.809 where: short stacking energy: -124.209 Base-Backbone interact. energy: -0.275 local terms energy: -123.551766 where: bonds (distance) C4'-P energy: -18.675 bonds (distance) P-C4' energy: -20.586 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -17.947 tors. eta vs tors. theta energy: -36.015 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -400.769062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.769062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.824651 (E_RNA) where: Base-Base interactions energy: -280.187 where: short stacking energy: -121.322 Base-Backbone interact. energy: 0.864 local terms energy: -121.502203 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -23.650 flat angles C4'-P-C4' energy: -29.122 flat angles P-C4'-P energy: -12.892 tors. eta vs tors. theta energy: -32.730 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -349.490249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.490249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.007189 (E_RNA) where: Base-Base interactions energy: -233.314 where: short stacking energy: -115.261 Base-Backbone interact. energy: -0.225 local terms energy: -116.468072 where: bonds (distance) C4'-P energy: -20.828 bonds (distance) P-C4' energy: -28.281 flat angles C4'-P-C4' energy: -26.264 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: -21.307 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -314.377767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.377767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.509928 (E_RNA) where: Base-Base interactions energy: -203.317 where: short stacking energy: -90.528 Base-Backbone interact. energy: -0.465 local terms energy: -110.727558 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -26.704 flat angles C4'-P-C4' energy: -25.640 flat angles P-C4'-P energy: -14.029 tors. eta vs tors. theta energy: -20.037 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: 5 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -334.547802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.547802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.604694 (E_RNA) where: Base-Base interactions energy: -229.783 where: short stacking energy: -110.537 Base-Backbone interact. energy: -0.151 local terms energy: -104.670900 where: bonds (distance) C4'-P energy: -19.394 bonds (distance) P-C4' energy: -15.377 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -17.770 tors. eta vs tors. theta energy: -24.568 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -292.441671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.441671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.441671 (E_RNA) where: Base-Base interactions energy: -183.747 where: short stacking energy: -82.299 Base-Backbone interact. energy: -0.308 local terms energy: -108.386720 where: bonds (distance) C4'-P energy: -25.534 bonds (distance) P-C4' energy: -29.149 flat angles C4'-P-C4' energy: -26.275 flat angles P-C4'-P energy: -10.006 tors. eta vs tors. theta energy: -17.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -496.247040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.247040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.267194 (E_RNA) where: Base-Base interactions energy: -338.660 where: short stacking energy: -158.569 Base-Backbone interact. energy: -0.751 local terms energy: -156.856267 where: bonds (distance) C4'-P energy: -29.585 bonds (distance) P-C4' energy: -31.405 flat angles C4'-P-C4' energy: -28.416 flat angles P-C4'-P energy: -19.725 tors. eta vs tors. theta energy: -47.725 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: 2 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -479.953103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.953103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.006686 (E_RNA) where: Base-Base interactions energy: -328.524 where: short stacking energy: -147.625 Base-Backbone interact. energy: -0.023 local terms energy: -151.460003 where: bonds (distance) C4'-P energy: -25.308 bonds (distance) P-C4' energy: -23.859 flat angles C4'-P-C4' energy: -33.233 flat angles P-C4'-P energy: -21.816 tors. eta vs tors. theta energy: -47.244 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: 60 Temperature: 1.000000 Total energy: -469.976278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.976278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.131132 (E_RNA) where: Base-Base interactions energy: -322.931 where: short stacking energy: -149.815 Base-Backbone interact. energy: -0.006 local terms energy: -147.193586 where: bonds (distance) C4'-P energy: -23.836 bonds (distance) P-C4' energy: -25.746 flat angles C4'-P-C4' energy: -29.191 flat angles P-C4'-P energy: -22.817 tors. eta vs tors. theta energy: -45.603 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: 4 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -471.814249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.814249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.889532 (E_RNA) where: Base-Base interactions energy: -319.956 where: short stacking energy: -146.401 Base-Backbone interact. energy: -0.600 local terms energy: -151.334222 where: bonds (distance) C4'-P energy: -25.785 bonds (distance) P-C4' energy: -29.416 flat angles C4'-P-C4' energy: -29.418 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -44.376 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: 6 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -414.839276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.839276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.930221 (E_RNA) where: Base-Base interactions energy: -283.337 where: short stacking energy: -126.217 Base-Backbone interact. energy: 0.379 local terms energy: -131.972007 where: bonds (distance) C4'-P energy: -26.676 bonds (distance) P-C4' energy: -26.940 flat angles C4'-P-C4' energy: -25.386 flat angles P-C4'-P energy: -19.536 tors. eta vs tors. theta energy: -33.434 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: 8 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -402.603774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.603774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.610296 (E_RNA) where: Base-Base interactions energy: -284.511 where: short stacking energy: -132.196 Base-Backbone interact. energy: -0.546 local terms energy: -117.553661 where: bonds (distance) C4'-P energy: -23.592 bonds (distance) P-C4' energy: -19.591 flat angles C4'-P-C4' energy: -24.177 flat angles P-C4'-P energy: -12.918 tors. eta vs tors. theta energy: -37.276 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: 7 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -335.967065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.967065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.014536 (E_RNA) where: Base-Base interactions energy: -228.567 where: short stacking energy: -107.185 Base-Backbone interact. energy: -0.307 local terms energy: -107.140480 where: bonds (distance) C4'-P energy: -16.053 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -23.716 flat angles P-C4'-P energy: -16.991 tors. eta vs tors. theta energy: -27.785 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: 8, replica: 1 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -352.257455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.257455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.295181 (E_RNA) where: Base-Base interactions energy: -246.563 where: short stacking energy: -106.202 Base-Backbone interact. energy: -0.829 local terms energy: -104.902868 where: bonds (distance) C4'-P energy: -24.283 bonds (distance) P-C4' energy: -17.717 flat angles C4'-P-C4' energy: -22.832 flat angles P-C4'-P energy: -11.050 tors. eta vs tors. theta energy: -29.021 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -349.859495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.859495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.993234 (E_RNA) where: Base-Base interactions energy: -253.193 where: short stacking energy: -114.398 Base-Backbone interact. energy: 0.479 local terms energy: -97.279408 where: bonds (distance) C4'-P energy: -13.021 bonds (distance) P-C4' energy: -25.106 flat angles C4'-P-C4' energy: -19.520 flat angles P-C4'-P energy: -10.114 tors. eta vs tors. theta energy: -29.518 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: 60 Temperature: 1.350000 Total energy: -262.443167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.443167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.551253 (E_RNA) where: Base-Base interactions energy: -173.615 where: short stacking energy: -71.155 Base-Backbone interact. energy: -0.407 local terms energy: -88.529039 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -24.960 flat angles C4'-P-C4' energy: -14.823 flat angles P-C4'-P energy: -13.733 tors. eta vs tors. theta energy: -11.523 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -495.038838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.038838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.194015 (E_RNA) where: Base-Base interactions energy: -339.756 where: short stacking energy: -158.806 Base-Backbone interact. energy: -0.230 local terms energy: -155.208023 where: bonds (distance) C4'-P energy: -27.144 bonds (distance) P-C4' energy: -24.009 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -23.978 tors. eta vs tors. theta energy: -48.422 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: 2, replica: 2 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -481.546980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.546980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.599866 (E_RNA) where: Base-Base interactions energy: -333.413 where: short stacking energy: -149.706 Base-Backbone interact. energy: -0.174 local terms energy: -148.012732 where: bonds (distance) C4'-P energy: -21.997 bonds (distance) P-C4' energy: -28.903 flat angles C4'-P-C4' energy: -31.966 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: -42.512 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: 10 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -472.154998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.154998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.300875 (E_RNA) where: Base-Base interactions energy: -328.291 where: short stacking energy: -154.070 Base-Backbone interact. energy: -0.027 local terms energy: -143.982955 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -25.829 flat angles C4'-P-C4' energy: -28.689 flat angles P-C4'-P energy: -19.891 tors. eta vs tors. theta energy: -43.463 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: 4 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -457.240525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.240525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.346979 (E_RNA) where: Base-Base interactions energy: -316.599 where: short stacking energy: -135.230 Base-Backbone interact. energy: -1.417 local terms energy: -139.331407 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -22.578 flat angles C4'-P-C4' energy: -31.582 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -40.060 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -438.102523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.102523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.142917 (E_RNA) where: Base-Base interactions energy: -298.386 where: short stacking energy: -132.228 Base-Backbone interact. energy: -0.095 local terms energy: -139.662637 where: bonds (distance) C4'-P energy: -17.237 bonds (distance) P-C4' energy: -28.872 flat angles C4'-P-C4' energy: -30.770 flat angles P-C4'-P energy: -26.452 tors. eta vs tors. theta energy: -36.331 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -364.186117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.186117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.202039 (E_RNA) where: Base-Base interactions energy: -244.580 where: short stacking energy: -110.408 Base-Backbone interact. energy: -0.218 local terms energy: -119.404164 where: bonds (distance) C4'-P energy: -23.323 bonds (distance) P-C4' energy: -22.602 flat angles C4'-P-C4' energy: -28.053 flat angles P-C4'-P energy: -20.974 tors. eta vs tors. theta energy: -24.452 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -388.934367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.934367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.149715 (E_RNA) where: Base-Base interactions energy: -264.082 where: short stacking energy: -113.909 Base-Backbone interact. energy: -0.526 local terms energy: -124.541533 where: bonds (distance) C4'-P energy: -23.913 bonds (distance) P-C4' energy: -28.794 flat angles C4'-P-C4' energy: -24.034 flat angles P-C4'-P energy: -12.337 tors. eta vs tors. theta energy: -35.464 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: 5 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -328.742970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.742970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.931196 (E_RNA) where: Base-Base interactions energy: -219.553 where: short stacking energy: -95.216 Base-Backbone interact. energy: -0.059 local terms energy: -109.319206 where: bonds (distance) C4'-P energy: -20.745 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -29.063 flat angles P-C4'-P energy: -19.576 tors. eta vs tors. theta energy: -14.506 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: 1 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -337.040168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.040168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.403557 (E_RNA) where: Base-Base interactions energy: -231.811 where: short stacking energy: -99.636 Base-Backbone interact. energy: -0.681 local terms energy: -104.911078 where: bonds (distance) C4'-P energy: -22.255 bonds (distance) P-C4' energy: -20.833 flat angles C4'-P-C4' energy: -25.136 flat angles P-C4'-P energy: -11.386 tors. eta vs tors. theta energy: -25.301 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: 9 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -292.898877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.898877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.047383 (E_RNA) where: Base-Base interactions energy: -193.460 where: short stacking energy: -82.868 Base-Backbone interact. energy: -0.173 local terms energy: -99.414276 where: bonds (distance) C4'-P energy: -21.004 bonds (distance) P-C4' energy: -22.156 flat angles C4'-P-C4' energy: -18.892 flat angles P-C4'-P energy: -15.331 tors. eta vs tors. theta energy: -22.030 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: 2 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -494.069571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.069571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.075342 (E_RNA) where: Base-Base interactions energy: -329.893 where: short stacking energy: -156.342 Base-Backbone interact. energy: -1.256 local terms energy: -162.926219 where: bonds (distance) C4'-P energy: -28.874 bonds (distance) P-C4' energy: -33.430 flat angles C4'-P-C4' energy: -33.839 flat angles P-C4'-P energy: -21.720 tors. eta vs tors. theta energy: -45.062 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -489.413537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.413537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.484577 (E_RNA) where: Base-Base interactions energy: -336.523 where: short stacking energy: -157.253 Base-Backbone interact. energy: -0.241 local terms energy: -152.720681 where: bonds (distance) C4'-P energy: -26.290 bonds (distance) P-C4' energy: -26.980 flat angles C4'-P-C4' energy: -30.611 flat angles P-C4'-P energy: -21.216 tors. eta vs tors. theta energy: -47.624 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -475.354915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.354915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.389346 (E_RNA) where: Base-Base interactions energy: -319.270 where: short stacking energy: -140.506 Base-Backbone interact. energy: -0.599 local terms energy: -155.520949 where: bonds (distance) C4'-P energy: -23.724 bonds (distance) P-C4' energy: -29.976 flat angles C4'-P-C4' energy: -31.938 flat angles P-C4'-P energy: -24.072 tors. eta vs tors. theta energy: -45.811 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -476.853643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.853643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.933001 (E_RNA) where: Base-Base interactions energy: -320.996 where: short stacking energy: -149.347 Base-Backbone interact. energy: -0.436 local terms energy: -155.501440 where: bonds (distance) C4'-P energy: -27.425 bonds (distance) P-C4' energy: -27.411 flat angles C4'-P-C4' energy: -31.544 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -45.202 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: 6 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -450.042558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.042558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.088163 (E_RNA) where: Base-Base interactions energy: -301.847 where: short stacking energy: -132.536 Base-Backbone interact. energy: -0.019 local terms energy: -148.222656 where: bonds (distance) C4'-P energy: -26.154 bonds (distance) P-C4' energy: -27.391 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -21.439 tors. eta vs tors. theta energy: -41.898 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -371.235597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.235597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.277016 (E_RNA) where: Base-Base interactions energy: -249.389 where: short stacking energy: -111.975 Base-Backbone interact. energy: -0.242 local terms energy: -121.645969 where: bonds (distance) C4'-P energy: -21.450 bonds (distance) P-C4' energy: -23.701 flat angles C4'-P-C4' energy: -28.650 flat angles P-C4'-P energy: -22.546 tors. eta vs tors. theta energy: -25.299 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -398.206632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.206632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.495456 (E_RNA) where: Base-Base interactions energy: -267.683 where: short stacking energy: -127.991 Base-Backbone interact. energy: 0.382 local terms energy: -131.193924 where: bonds (distance) C4'-P energy: -21.897 bonds (distance) P-C4' energy: -29.446 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -14.310 tors. eta vs tors. theta energy: -35.317 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -336.086666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.086666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.132527 (E_RNA) where: Base-Base interactions energy: -221.316 where: short stacking energy: -94.154 Base-Backbone interact. energy: -0.650 local terms energy: -114.166151 where: bonds (distance) C4'-P energy: -27.074 bonds (distance) P-C4' energy: -25.955 flat angles C4'-P-C4' energy: -22.597 flat angles P-C4'-P energy: -13.412 tors. eta vs tors. theta energy: -25.128 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: 9, replica: 1 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -306.113315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.113315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.244675 (E_RNA) where: Base-Base interactions energy: -208.814 where: short stacking energy: -95.715 Base-Backbone interact. energy: 0.146 local terms energy: -97.576549 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -21.255 flat angles C4'-P-C4' energy: -19.332 flat angles P-C4'-P energy: -10.559 tors. eta vs tors. theta energy: -24.001 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: 9 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -271.499325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.499325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.561176 (E_RNA) where: Base-Base interactions energy: -166.712 where: short stacking energy: -72.206 Base-Backbone interact. energy: -0.163 local terms energy: -104.685985 where: bonds (distance) C4'-P energy: -21.753 bonds (distance) P-C4' energy: -28.745 flat angles C4'-P-C4' energy: -25.382 flat angles P-C4'-P energy: -16.491 tors. eta vs tors. theta energy: -12.315 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: 2 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -493.238422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.238422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.301844 (E_RNA) where: Base-Base interactions energy: -331.835 where: short stacking energy: -157.930 Base-Backbone interact. energy: -0.639 local terms energy: -160.827625 where: bonds (distance) C4'-P energy: -31.764 bonds (distance) P-C4' energy: -27.433 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -23.625 tors. eta vs tors. theta energy: -47.423 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: 10 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -483.383109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.383109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.383109 (E_RNA) where: Base-Base interactions energy: -327.339 where: short stacking energy: -146.439 Base-Backbone interact. energy: -0.428 local terms energy: -155.615530 where: bonds (distance) C4'-P energy: -28.933 bonds (distance) P-C4' energy: -28.631 flat angles C4'-P-C4' energy: -32.483 flat angles P-C4'-P energy: -18.695 tors. eta vs tors. theta energy: -46.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -473.022908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.022908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.088547 (E_RNA) where: Base-Base interactions energy: -328.963 where: short stacking energy: -153.591 Base-Backbone interact. energy: 0.001 local terms energy: -144.126291 where: bonds (distance) C4'-P energy: -24.689 bonds (distance) P-C4' energy: -24.222 flat angles C4'-P-C4' energy: -28.066 flat angles P-C4'-P energy: -23.691 tors. eta vs tors. theta energy: -43.460 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: 6 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -462.640029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.640029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.640029 (E_RNA) where: Base-Base interactions energy: -321.767 where: short stacking energy: -141.650 Base-Backbone interact. energy: -0.315 local terms energy: -140.557471 where: bonds (distance) C4'-P energy: -21.919 bonds (distance) P-C4' energy: -31.891 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -13.834 tors. eta vs tors. theta energy: -42.810 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -466.148216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.148216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.157624 (E_RNA) where: Base-Base interactions energy: -321.525 where: short stacking energy: -153.353 Base-Backbone interact. energy: -0.606 local terms energy: -144.026835 where: bonds (distance) C4'-P energy: -19.684 bonds (distance) P-C4' energy: -27.493 flat angles C4'-P-C4' energy: -29.853 flat angles P-C4'-P energy: -19.253 tors. eta vs tors. theta energy: -47.743 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: 8 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -395.413410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.413410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.555985 (E_RNA) where: Base-Base interactions energy: -265.920 where: short stacking energy: -123.669 Base-Backbone interact. energy: -0.154 local terms energy: -129.481553 where: bonds (distance) C4'-P energy: -20.910 bonds (distance) P-C4' energy: -24.133 flat angles C4'-P-C4' energy: -31.252 flat angles P-C4'-P energy: -14.171 tors. eta vs tors. theta energy: -39.016 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: 63 Temperature: 1.200000 Total energy: -342.275563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.275563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.381621 (E_RNA) where: Base-Base interactions energy: -240.024 where: short stacking energy: -98.319 Base-Backbone interact. energy: 0.871 local terms energy: -103.228638 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -18.186 flat angles C4'-P-C4' energy: -21.465 flat angles P-C4'-P energy: -18.551 tors. eta vs tors. theta energy: -20.174 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -325.938546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.938546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.274155 (E_RNA) where: Base-Base interactions energy: -209.484 where: short stacking energy: -97.980 Base-Backbone interact. energy: -1.198 local terms energy: -115.592091 where: bonds (distance) C4'-P energy: -25.429 bonds (distance) P-C4' energy: -26.899 flat angles C4'-P-C4' energy: -29.985 flat angles P-C4'-P energy: -15.380 tors. eta vs tors. theta energy: -17.900 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: 9, replica: 5 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -332.472465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.472465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.546527 (E_RNA) where: Base-Base interactions energy: -226.415 where: short stacking energy: -101.145 Base-Backbone interact. energy: 0.253 local terms energy: -106.384766 where: bonds (distance) C4'-P energy: -19.974 bonds (distance) P-C4' energy: -22.439 flat angles C4'-P-C4' energy: -26.755 flat angles P-C4'-P energy: -15.097 tors. eta vs tors. theta energy: -22.119 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -276.115911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.115911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.455659 (E_RNA) where: Base-Base interactions energy: -184.671 where: short stacking energy: -73.892 Base-Backbone interact. energy: -0.205 local terms energy: -91.580429 where: bonds (distance) C4'-P energy: -20.766 bonds (distance) P-C4' energy: -24.872 flat angles C4'-P-C4' energy: -22.068 flat angles P-C4'-P energy: -4.855 tors. eta vs tors. theta energy: -19.019 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -486.892896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.892896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.919302 (E_RNA) where: Base-Base interactions energy: -331.206 where: short stacking energy: -156.763 Base-Backbone interact. energy: -0.011 local terms energy: -155.702512 where: bonds (distance) C4'-P energy: -29.422 bonds (distance) P-C4' energy: -30.016 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -44.894 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -477.473610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.473610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.632725 (E_RNA) where: Base-Base interactions energy: -321.314 where: short stacking energy: -147.977 Base-Backbone interact. energy: -2.190 local terms energy: -154.128953 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -31.052 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -20.294 tors. eta vs tors. theta energy: -45.072 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: 6 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -473.553396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.553396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.736322 (E_RNA) where: Base-Base interactions energy: -319.124 where: short stacking energy: -150.430 Base-Backbone interact. energy: -0.292 local terms energy: -154.319814 where: bonds (distance) C4'-P energy: -27.703 bonds (distance) P-C4' energy: -30.433 flat angles C4'-P-C4' energy: -32.628 flat angles P-C4'-P energy: -17.791 tors. eta vs tors. theta energy: -45.765 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -479.066686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.066686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.083858 (E_RNA) where: Base-Base interactions energy: -328.230 where: short stacking energy: -147.984 Base-Backbone interact. energy: -0.837 local terms energy: -150.016533 where: bonds (distance) C4'-P energy: -28.750 bonds (distance) P-C4' energy: -31.316 flat angles C4'-P-C4' energy: -26.452 flat angles P-C4'-P energy: -19.582 tors. eta vs tors. theta energy: -43.916 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: 64 Temperature: 1.100000 Total energy: -454.484944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.484944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.585743 (E_RNA) where: Base-Base interactions energy: -313.730 where: short stacking energy: -142.425 Base-Backbone interact. energy: -0.004 local terms energy: -140.851625 where: bonds (distance) C4'-P energy: -26.117 bonds (distance) P-C4' energy: -24.877 flat angles C4'-P-C4' energy: -27.971 flat angles P-C4'-P energy: -24.609 tors. eta vs tors. theta energy: -37.278 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -395.564977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.564977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.091279 (E_RNA) where: Base-Base interactions energy: -274.963 where: short stacking energy: -118.486 Base-Backbone interact. energy: -0.644 local terms energy: -120.484303 where: bonds (distance) C4'-P energy: -20.639 bonds (distance) P-C4' energy: -22.797 flat angles C4'-P-C4' energy: -22.369 flat angles P-C4'-P energy: -21.226 tors. eta vs tors. theta energy: -33.453 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: 7, replica: 7 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -379.654897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.654897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.700280 (E_RNA) where: Base-Base interactions energy: -258.188 where: short stacking energy: -113.968 Base-Backbone interact. energy: -0.720 local terms energy: -120.792500 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -19.057 flat angles C4'-P-C4' energy: -24.807 flat angles P-C4'-P energy: -18.330 tors. eta vs tors. theta energy: -34.326 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -354.421774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.421774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.548464 (E_RNA) where: Base-Base interactions energy: -232.073 where: short stacking energy: -97.021 Base-Backbone interact. energy: -0.050 local terms energy: -122.425175 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -23.797 flat angles C4'-P-C4' energy: -29.136 flat angles P-C4'-P energy: -15.511 tors. eta vs tors. theta energy: -29.799 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -287.166660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.166660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.375396 (E_RNA) where: Base-Base interactions energy: -184.106 where: short stacking energy: -85.630 Base-Backbone interact. energy: -0.242 local terms energy: -103.027161 where: bonds (distance) C4'-P energy: -14.807 bonds (distance) P-C4' energy: -27.568 flat angles C4'-P-C4' energy: -27.160 flat angles P-C4'-P energy: -19.293 tors. eta vs tors. theta energy: -14.199 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: 5 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -311.910319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.910319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.079272 (E_RNA) where: Base-Base interactions energy: -199.682 where: short stacking energy: -93.586 Base-Backbone interact. energy: -0.189 local terms energy: -112.208740 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -20.592 flat angles C4'-P-C4' energy: -21.930 flat angles P-C4'-P energy: -18.974 tors. eta vs tors. theta energy: -23.705 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -485.569026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.569026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.667208 (E_RNA) where: Base-Base interactions energy: -322.805 where: short stacking energy: -155.810 Base-Backbone interact. energy: -0.002 local terms energy: -162.859566 where: bonds (distance) C4'-P energy: -30.249 bonds (distance) P-C4' energy: -29.956 flat angles C4'-P-C4' energy: -32.371 flat angles P-C4'-P energy: -22.929 tors. eta vs tors. theta energy: -47.354 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: 10 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -482.257293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.257293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.307886 (E_RNA) where: Base-Base interactions energy: -332.881 where: short stacking energy: -156.330 Base-Backbone interact. energy: -0.019 local terms energy: -149.408114 where: bonds (distance) C4'-P energy: -25.091 bonds (distance) P-C4' energy: -28.777 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -18.972 tors. eta vs tors. theta energy: -44.294 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: 6 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -469.802025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.802025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.849738 (E_RNA) where: Base-Base interactions energy: -316.865 where: short stacking energy: -150.580 Base-Backbone interact. energy: -0.017 local terms energy: -152.967696 where: bonds (distance) C4'-P energy: -27.546 bonds (distance) P-C4' energy: -30.133 flat angles C4'-P-C4' energy: -27.287 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -45.012 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: 65 Temperature: 1.050000 Total energy: -477.092300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.092300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.201920 (E_RNA) where: Base-Base interactions energy: -322.570 where: short stacking energy: -149.900 Base-Backbone interact. energy: -0.004 local terms energy: -154.627126 where: bonds (distance) C4'-P energy: -27.654 bonds (distance) P-C4' energy: -25.956 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -45.713 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: 3 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -442.896545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.896545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.946743 (E_RNA) where: Base-Base interactions energy: -312.482 where: short stacking energy: -140.502 Base-Backbone interact. energy: -1.430 local terms energy: -129.034406 where: bonds (distance) C4'-P energy: -16.466 bonds (distance) P-C4' energy: -21.554 flat angles C4'-P-C4' energy: -24.910 flat angles P-C4'-P energy: -24.369 tors. eta vs tors. theta energy: -41.737 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: 7 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -407.289166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.289166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.291808 (E_RNA) where: Base-Base interactions energy: -273.008 where: short stacking energy: -118.671 Base-Backbone interact. energy: -0.122 local terms energy: -134.161682 where: bonds (distance) C4'-P energy: -26.199 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -25.836 flat angles P-C4'-P energy: -19.522 tors. eta vs tors. theta energy: -35.574 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -345.091133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.091133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.143513 (E_RNA) where: Base-Base interactions energy: -226.040 where: short stacking energy: -109.224 Base-Backbone interact. energy: 0.420 local terms energy: -119.523316 where: bonds (distance) C4'-P energy: -22.813 bonds (distance) P-C4' energy: -31.396 flat angles C4'-P-C4' energy: -22.810 flat angles P-C4'-P energy: -20.210 tors. eta vs tors. theta energy: -22.294 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -367.121268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.121268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.263502 (E_RNA) where: Base-Base interactions energy: -251.978 where: short stacking energy: -118.685 Base-Backbone interact. energy: -0.184 local terms energy: -115.101844 where: bonds (distance) C4'-P energy: -19.601 bonds (distance) P-C4' energy: -26.506 flat angles C4'-P-C4' energy: -25.106 flat angles P-C4'-P energy: -14.077 tors. eta vs tors. theta energy: -29.812 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: 9 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -298.551191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.551191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.015490 (E_RNA) where: Base-Base interactions energy: -191.957 where: short stacking energy: -79.893 Base-Backbone interact. energy: -0.482 local terms energy: -106.576280 where: bonds (distance) C4'-P energy: -23.290 bonds (distance) P-C4' energy: -23.227 flat angles C4'-P-C4' energy: -25.528 flat angles P-C4'-P energy: -17.791 tors. eta vs tors. theta energy: -16.740 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: 10, replica: 5 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -289.221137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.221137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.320660 (E_RNA) where: Base-Base interactions energy: -192.089 where: short stacking energy: -92.009 Base-Backbone interact. energy: -1.401 local terms energy: -95.831042 where: bonds (distance) C4'-P energy: -27.099 bonds (distance) P-C4' energy: -22.293 flat angles C4'-P-C4' energy: -24.536 flat angles P-C4'-P energy: -9.355 tors. eta vs tors. theta energy: -12.547 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -482.322324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.322324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.351190 (E_RNA) where: Base-Base interactions energy: -327.838 where: short stacking energy: -152.666 Base-Backbone interact. energy: -0.242 local terms energy: -154.270618 where: bonds (distance) C4'-P energy: -27.185 bonds (distance) P-C4' energy: -30.462 flat angles C4'-P-C4' energy: -29.430 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -43.560 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -491.810226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.810226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.814388 (E_RNA) where: Base-Base interactions energy: -334.606 where: short stacking energy: -156.594 Base-Backbone interact. energy: -1.048 local terms energy: -156.160142 where: bonds (distance) C4'-P energy: -24.589 bonds (distance) P-C4' energy: -31.423 flat angles C4'-P-C4' energy: -32.100 flat angles P-C4'-P energy: -18.155 tors. eta vs tors. theta energy: -49.893 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: 4 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -470.109813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.109813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.151574 (E_RNA) where: Base-Base interactions energy: -322.563 where: short stacking energy: -146.281 Base-Backbone interact. energy: -0.367 local terms energy: -147.221775 where: bonds (distance) C4'-P energy: -25.764 bonds (distance) P-C4' energy: -23.064 flat angles C4'-P-C4' energy: -32.637 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -42.746 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: 6 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -484.010245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.010245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.087251 (E_RNA) where: Base-Base interactions energy: -336.583 where: short stacking energy: -154.258 Base-Backbone interact. energy: -0.167 local terms energy: -147.337822 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -24.335 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -20.424 tors. eta vs tors. theta energy: -45.962 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: 3 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -451.470993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.470993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.626648 (E_RNA) where: Base-Base interactions energy: -323.195 where: short stacking energy: -138.152 Base-Backbone interact. energy: -0.888 local terms energy: -127.544160 where: bonds (distance) C4'-P energy: -22.792 bonds (distance) P-C4' energy: -21.849 flat angles C4'-P-C4' energy: -27.067 flat angles P-C4'-P energy: -17.881 tors. eta vs tors. theta energy: -37.955 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -402.310768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.310768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.361498 (E_RNA) where: Base-Base interactions energy: -280.492 where: short stacking energy: -125.126 Base-Backbone interact. energy: -0.501 local terms energy: -121.368417 where: bonds (distance) C4'-P energy: -21.933 bonds (distance) P-C4' energy: -15.121 flat angles C4'-P-C4' energy: -27.398 flat angles P-C4'-P energy: -21.961 tors. eta vs tors. theta energy: -34.956 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: 8 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -365.996745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.996745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.095887 (E_RNA) where: Base-Base interactions energy: -250.309 where: short stacking energy: -112.680 Base-Backbone interact. energy: -0.788 local terms energy: -114.999453 where: bonds (distance) C4'-P energy: -18.540 bonds (distance) P-C4' energy: -22.097 flat angles C4'-P-C4' energy: -25.509 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -26.360 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: 1 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -342.380519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.380519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.488749 (E_RNA) where: Base-Base interactions energy: -215.034 where: short stacking energy: -93.914 Base-Backbone interact. energy: -0.219 local terms energy: -127.235463 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -27.524 flat angles C4'-P-C4' energy: -28.358 flat angles P-C4'-P energy: -21.421 tors. eta vs tors. theta energy: -26.166 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: 5 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -293.826889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.826889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.933270 (E_RNA) where: Base-Base interactions energy: -197.409 where: short stacking energy: -74.661 Base-Backbone interact. energy: -0.315 local terms energy: -96.209195 where: bonds (distance) C4'-P energy: -19.582 bonds (distance) P-C4' energy: -24.616 flat angles C4'-P-C4' energy: -22.133 flat angles P-C4'-P energy: -20.024 tors. eta vs tors. theta energy: -9.854 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: 9 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -277.277005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.277005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.508176 (E_RNA) where: Base-Base interactions energy: -184.672 where: short stacking energy: -84.348 Base-Backbone interact. energy: -0.379 local terms energy: -92.456712 where: bonds (distance) C4'-P energy: -18.117 bonds (distance) P-C4' energy: -24.481 flat angles C4'-P-C4' energy: -28.860 flat angles P-C4'-P energy: -13.714 tors. eta vs tors. theta energy: -7.284 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -492.014489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.014489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.016251 (E_RNA) where: Base-Base interactions energy: -341.683 where: short stacking energy: -157.994 Base-Backbone interact. energy: -0.035 local terms energy: -150.298017 where: bonds (distance) C4'-P energy: -27.149 bonds (distance) P-C4' energy: -31.251 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -20.259 tors. eta vs tors. theta energy: -41.374 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -476.405413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.405413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.557589 (E_RNA) where: Base-Base interactions energy: -330.046 where: short stacking energy: -148.790 Base-Backbone interact. energy: -0.036 local terms energy: -146.475093 where: bonds (distance) C4'-P energy: -29.493 bonds (distance) P-C4' energy: -26.114 flat angles C4'-P-C4' energy: -27.683 flat angles P-C4'-P energy: -17.534 tors. eta vs tors. theta energy: -45.651 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: 3, replica: 2 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -476.117744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.117744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.238280 (E_RNA) where: Base-Base interactions energy: -323.426 where: short stacking energy: -154.088 Base-Backbone interact. energy: -0.515 local terms energy: -152.297759 where: bonds (distance) C4'-P energy: -25.289 bonds (distance) P-C4' energy: -30.777 flat angles C4'-P-C4' energy: -29.923 flat angles P-C4'-P energy: -22.560 tors. eta vs tors. theta energy: -43.748 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -476.030096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.030096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.143887 (E_RNA) where: Base-Base interactions energy: -324.994 where: short stacking energy: -148.853 Base-Backbone interact. energy: 2.409 local terms energy: -153.558779 where: bonds (distance) C4'-P energy: -31.292 bonds (distance) P-C4' energy: -29.548 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -17.791 tors. eta vs tors. theta energy: -43.652 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: 6 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -439.372904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.372904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.438359 (E_RNA) where: Base-Base interactions energy: -302.396 where: short stacking energy: -135.759 Base-Backbone interact. energy: -0.421 local terms energy: -136.622327 where: bonds (distance) C4'-P energy: -26.721 bonds (distance) P-C4' energy: -25.373 flat angles C4'-P-C4' energy: -27.039 flat angles P-C4'-P energy: -17.663 tors. eta vs tors. theta energy: -39.825 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: 8 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -411.077254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.077254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.149670 (E_RNA) where: Base-Base interactions energy: -275.644 where: short stacking energy: -128.482 Base-Backbone interact. energy: -0.624 local terms energy: -134.881400 where: bonds (distance) C4'-P energy: -20.027 bonds (distance) P-C4' energy: -29.378 flat angles C4'-P-C4' energy: -25.815 flat angles P-C4'-P energy: -21.865 tors. eta vs tors. theta energy: -37.796 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: 67 Temperature: 1.200000 Total energy: -405.230752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.230752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.379019 (E_RNA) where: Base-Base interactions energy: -281.268 where: short stacking energy: -124.924 Base-Backbone interact. energy: 0.108 local terms energy: -124.219177 where: bonds (distance) C4'-P energy: -20.456 bonds (distance) P-C4' energy: -23.164 flat angles C4'-P-C4' energy: -24.457 flat angles P-C4'-P energy: -19.664 tors. eta vs tors. theta energy: -36.478 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: 1 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -321.965374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.965374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.051184 (E_RNA) where: Base-Base interactions energy: -221.639 where: short stacking energy: -100.148 Base-Backbone interact. energy: -0.600 local terms energy: -99.811990 where: bonds (distance) C4'-P energy: -13.088 bonds (distance) P-C4' energy: -26.839 flat angles C4'-P-C4' energy: -25.669 flat angles P-C4'-P energy: -12.451 tors. eta vs tors. theta energy: -21.765 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: 5 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -284.842770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.842770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.106237 (E_RNA) where: Base-Base interactions energy: -188.350 where: short stacking energy: -83.629 Base-Backbone interact. energy: -1.039 local terms energy: -95.717957 where: bonds (distance) C4'-P energy: -23.368 bonds (distance) P-C4' energy: -24.382 flat angles C4'-P-C4' energy: -20.829 flat angles P-C4'-P energy: -12.564 tors. eta vs tors. theta energy: -14.576 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -288.847409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.847409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.043280 (E_RNA) where: Base-Base interactions energy: -185.176 where: short stacking energy: -82.249 Base-Backbone interact. energy: -0.829 local terms energy: -103.038786 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -18.394 flat angles C4'-P-C4' energy: -28.658 flat angles P-C4'-P energy: -17.225 tors. eta vs tors. theta energy: -14.899 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -482.350366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.350366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.385565 (E_RNA) where: Base-Base interactions energy: -336.085 where: short stacking energy: -155.826 Base-Backbone interact. energy: -0.818 local terms energy: -145.483388 where: bonds (distance) C4'-P energy: -28.126 bonds (distance) P-C4' energy: -27.040 flat angles C4'-P-C4' energy: -29.911 flat angles P-C4'-P energy: -17.822 tors. eta vs tors. theta energy: -42.584 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: 68 Temperature: 0.950000 Total energy: -477.836429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.836429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.844598 (E_RNA) where: Base-Base interactions energy: -333.564 where: short stacking energy: -153.088 Base-Backbone interact. energy: -0.013 local terms energy: -144.267290 where: bonds (distance) C4'-P energy: -20.015 bonds (distance) P-C4' energy: -22.759 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -47.631 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: 3 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -477.409100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.409100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.563372 (E_RNA) where: Base-Base interactions energy: -329.660 where: short stacking energy: -146.865 Base-Backbone interact. energy: -0.070 local terms energy: -147.833486 where: bonds (distance) C4'-P energy: -23.263 bonds (distance) P-C4' energy: -22.386 flat angles C4'-P-C4' energy: -33.234 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -45.839 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: 68 Temperature: 1.050000 Total energy: -466.731509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.731509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.751583 (E_RNA) where: Base-Base interactions energy: -324.065 where: short stacking energy: -150.990 Base-Backbone interact. energy: 0.026 local terms energy: -142.713056 where: bonds (distance) C4'-P energy: -24.402 bonds (distance) P-C4' energy: -21.808 flat angles C4'-P-C4' energy: -28.429 flat angles P-C4'-P energy: -22.572 tors. eta vs tors. theta energy: -45.502 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -446.078366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.078366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.141545 (E_RNA) where: Base-Base interactions energy: -297.182 where: short stacking energy: -134.691 Base-Backbone interact. energy: -0.665 local terms energy: -148.294695 where: bonds (distance) C4'-P energy: -29.089 bonds (distance) P-C4' energy: -22.802 flat angles C4'-P-C4' energy: -31.510 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -43.054 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: 8 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -412.142193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.142193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.335220 (E_RNA) where: Base-Base interactions energy: -280.701 where: short stacking energy: -136.869 Base-Backbone interact. energy: -0.186 local terms energy: -131.449089 where: bonds (distance) C4'-P energy: -20.803 bonds (distance) P-C4' energy: -27.459 flat angles C4'-P-C4' energy: -24.100 flat angles P-C4'-P energy: -19.628 tors. eta vs tors. theta energy: -39.460 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -379.834003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.834003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.021837 (E_RNA) where: Base-Base interactions energy: -253.165 where: short stacking energy: -114.626 Base-Backbone interact. energy: -0.200 local terms energy: -126.657277 where: bonds (distance) C4'-P energy: -24.766 bonds (distance) P-C4' energy: -21.062 flat angles C4'-P-C4' energy: -27.519 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -30.799 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: 1 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -321.447868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.447868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.525213 (E_RNA) where: Base-Base interactions energy: -212.608 where: short stacking energy: -95.871 Base-Backbone interact. energy: -0.488 local terms energy: -108.429408 where: bonds (distance) C4'-P energy: -21.754 bonds (distance) P-C4' energy: -19.348 flat angles C4'-P-C4' energy: -24.180 flat angles P-C4'-P energy: -20.611 tors. eta vs tors. theta energy: -22.536 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: 5 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -292.525977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.525977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.885082 (E_RNA) where: Base-Base interactions energy: -193.849 where: short stacking energy: -100.199 Base-Backbone interact. energy: 3.304 local terms energy: -102.340005 where: bonds (distance) C4'-P energy: -16.241 bonds (distance) P-C4' energy: -25.229 flat angles C4'-P-C4' energy: -24.474 flat angles P-C4'-P energy: -18.529 tors. eta vs tors. theta energy: -17.867 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -280.111201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.111201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.160076 (E_RNA) where: Base-Base interactions energy: -179.986 where: short stacking energy: -74.778 Base-Backbone interact. energy: -0.157 local terms energy: -100.016937 where: bonds (distance) C4'-P energy: -23.131 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -22.554 flat angles P-C4'-P energy: -12.092 tors. eta vs tors. theta energy: -16.606 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -488.920299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.920299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.979139 (E_RNA) where: Base-Base interactions energy: -336.896 where: short stacking energy: -153.028 Base-Backbone interact. energy: -1.241 local terms energy: -150.842174 where: bonds (distance) C4'-P energy: -27.040 bonds (distance) P-C4' energy: -26.258 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -23.141 tors. eta vs tors. theta energy: -42.780 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: 3 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -468.453286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.453286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.523121 (E_RNA) where: Base-Base interactions energy: -317.803 where: short stacking energy: -138.102 Base-Backbone interact. energy: 0.787 local terms energy: -151.506829 where: bonds (distance) C4'-P energy: -30.439 bonds (distance) P-C4' energy: -25.545 flat angles C4'-P-C4' energy: -33.247 flat angles P-C4'-P energy: -20.396 tors. eta vs tors. theta energy: -41.880 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: 4 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -462.497228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.497228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.529886 (E_RNA) where: Base-Base interactions energy: -324.816 where: short stacking energy: -142.138 Base-Backbone interact. energy: -0.051 local terms energy: -137.662427 where: bonds (distance) C4'-P energy: -24.543 bonds (distance) P-C4' energy: -23.399 flat angles C4'-P-C4' energy: -29.709 flat angles P-C4'-P energy: -16.278 tors. eta vs tors. theta energy: -43.732 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -463.434494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.434494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.475579 (E_RNA) where: Base-Base interactions energy: -313.220 where: short stacking energy: -145.605 Base-Backbone interact. energy: -0.001 local terms energy: -150.254611 where: bonds (distance) C4'-P energy: -24.412 bonds (distance) P-C4' energy: -25.672 flat angles C4'-P-C4' energy: -33.939 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -42.682 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -421.863495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.863495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.885861 (E_RNA) where: Base-Base interactions energy: -287.400 where: short stacking energy: -138.826 Base-Backbone interact. energy: -0.075 local terms energy: -134.410658 where: bonds (distance) C4'-P energy: -23.376 bonds (distance) P-C4' energy: -21.936 flat angles C4'-P-C4' energy: -30.792 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -36.507 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: 8 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -415.820087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.820087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.931257 (E_RNA) where: Base-Base interactions energy: -281.791 where: short stacking energy: -131.729 Base-Backbone interact. energy: 0.089 local terms energy: -134.229428 where: bonds (distance) C4'-P energy: -22.012 bonds (distance) P-C4' energy: -21.935 flat angles C4'-P-C4' energy: -32.943 flat angles P-C4'-P energy: -20.884 tors. eta vs tors. theta energy: -36.455 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -391.470620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.470620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.470620 (E_RNA) where: Base-Base interactions energy: -263.396 where: short stacking energy: -112.915 Base-Backbone interact. energy: -0.457 local terms energy: -127.617181 where: bonds (distance) C4'-P energy: -23.438 bonds (distance) P-C4' energy: -26.775 flat angles C4'-P-C4' energy: -23.473 flat angles P-C4'-P energy: -20.799 tors. eta vs tors. theta energy: -33.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -309.664812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.664812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.773591 (E_RNA) where: Base-Base interactions energy: -209.871 where: short stacking energy: -91.995 Base-Backbone interact. energy: -0.360 local terms energy: -99.542288 where: bonds (distance) C4'-P energy: -21.262 bonds (distance) P-C4' energy: -23.081 flat angles C4'-P-C4' energy: -22.031 flat angles P-C4'-P energy: -15.683 tors. eta vs tors. theta energy: -17.485 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: 1 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -316.001954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.001954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.022459 (E_RNA) where: Base-Base interactions energy: -202.201 where: short stacking energy: -90.558 Base-Backbone interact. energy: -0.749 local terms energy: -113.072562 where: bonds (distance) C4'-P energy: -22.040 bonds (distance) P-C4' energy: -27.755 flat angles C4'-P-C4' energy: -21.042 flat angles P-C4'-P energy: -19.524 tors. eta vs tors. theta energy: -22.713 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: 9 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -324.452425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.452425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.735534 (E_RNA) where: Base-Base interactions energy: -217.967 where: short stacking energy: -96.421 Base-Backbone interact. energy: -0.806 local terms energy: -105.962846 where: bonds (distance) C4'-P energy: -23.218 bonds (distance) P-C4' energy: -22.576 flat angles C4'-P-C4' energy: -22.751 flat angles P-C4'-P energy: -13.207 tors. eta vs tors. theta energy: -24.211 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: 1, replica: 3 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -494.000241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.000241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.097889 (E_RNA) where: Base-Base interactions energy: -340.744 where: short stacking energy: -156.408 Base-Backbone interact. energy: -0.297 local terms energy: -153.057019 where: bonds (distance) C4'-P energy: -22.801 bonds (distance) P-C4' energy: -29.108 flat angles C4'-P-C4' energy: -31.981 flat angles P-C4'-P energy: -23.793 tors. eta vs tors. theta energy: -45.373 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: 10 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -493.961192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.961192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.017016 (E_RNA) where: Base-Base interactions energy: -344.955 where: short stacking energy: -152.995 Base-Backbone interact. energy: -0.009 local terms energy: -149.052979 where: bonds (distance) C4'-P energy: -23.215 bonds (distance) P-C4' energy: -26.622 flat angles C4'-P-C4' energy: -33.703 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -45.559 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: 4 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -472.746531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.746531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.746531 (E_RNA) where: Base-Base interactions energy: -322.449 where: short stacking energy: -150.729 Base-Backbone interact. energy: -0.083 local terms energy: -150.214544 where: bonds (distance) C4'-P energy: -29.053 bonds (distance) P-C4' energy: -26.560 flat angles C4'-P-C4' energy: -28.451 flat angles P-C4'-P energy: -20.812 tors. eta vs tors. theta energy: -45.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -463.113996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.113996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.187230 (E_RNA) where: Base-Base interactions energy: -318.112 where: short stacking energy: -153.266 Base-Backbone interact. energy: -0.525 local terms energy: -144.550690 where: bonds (distance) C4'-P energy: -23.894 bonds (distance) P-C4' energy: -24.922 flat angles C4'-P-C4' energy: -29.813 flat angles P-C4'-P energy: -26.113 tors. eta vs tors. theta energy: -39.809 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: 8 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -412.122735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.122735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.163179 (E_RNA) where: Base-Base interactions energy: -271.156 where: short stacking energy: -119.206 Base-Backbone interact. energy: 0.103 local terms energy: -141.110350 where: bonds (distance) C4'-P energy: -28.873 bonds (distance) P-C4' energy: -28.811 flat angles C4'-P-C4' energy: -24.974 flat angles P-C4'-P energy: -18.743 tors. eta vs tors. theta energy: -39.710 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: 6 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -413.828525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.828525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.910266 (E_RNA) where: Base-Base interactions energy: -284.199 where: short stacking energy: -130.852 Base-Backbone interact. energy: -0.643 local terms energy: -129.067655 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -28.930 flat angles P-C4'-P energy: -15.607 tors. eta vs tors. theta energy: -37.053 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: 7 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -392.181706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.181706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.270411 (E_RNA) where: Base-Base interactions energy: -267.841 where: short stacking energy: -115.020 Base-Backbone interact. energy: -0.229 local terms energy: -124.200636 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -15.640 flat angles C4'-P-C4' energy: -25.087 flat angles P-C4'-P energy: -22.733 tors. eta vs tors. theta energy: -35.532 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -306.127322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.127322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.303113 (E_RNA) where: Base-Base interactions energy: -195.312 where: short stacking energy: -97.564 Base-Backbone interact. energy: -0.740 local terms energy: -110.250951 where: bonds (distance) C4'-P energy: -23.525 bonds (distance) P-C4' energy: -19.321 flat angles C4'-P-C4' energy: -27.737 flat angles P-C4'-P energy: -14.840 tors. eta vs tors. theta energy: -24.828 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -340.598204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.598204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.647522 (E_RNA) where: Base-Base interactions energy: -229.317 where: short stacking energy: -100.012 Base-Backbone interact. energy: -0.220 local terms energy: -111.111010 where: bonds (distance) C4'-P energy: -24.067 bonds (distance) P-C4' energy: -26.643 flat angles C4'-P-C4' energy: -25.272 flat angles P-C4'-P energy: -14.976 tors. eta vs tors. theta energy: -20.152 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -279.551629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.551629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.731670 (E_RNA) where: Base-Base interactions energy: -174.887 where: short stacking energy: -82.884 Base-Backbone interact. energy: -0.021 local terms energy: -104.823789 where: bonds (distance) C4'-P energy: -19.676 bonds (distance) P-C4' energy: -25.615 flat angles C4'-P-C4' energy: -27.442 flat angles P-C4'-P energy: -12.113 tors. eta vs tors. theta energy: -19.977 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -488.677866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.677866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.697616 (E_RNA) where: Base-Base interactions energy: -338.927 where: short stacking energy: -149.772 Base-Backbone interact. energy: -0.072 local terms energy: -149.698071 where: bonds (distance) C4'-P energy: -28.414 bonds (distance) P-C4' energy: -28.159 flat angles C4'-P-C4' energy: -27.201 flat angles P-C4'-P energy: -20.850 tors. eta vs tors. theta energy: -45.076 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -477.179798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.179798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.179798 (E_RNA) where: Base-Base interactions energy: -333.729 where: short stacking energy: -148.103 Base-Backbone interact. energy: -0.869 local terms energy: -142.581632 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -21.083 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -22.383 tors. eta vs tors. theta energy: -43.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -486.716274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.716274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.741198 (E_RNA) where: Base-Base interactions energy: -329.908 where: short stacking energy: -150.533 Base-Backbone interact. energy: -0.011 local terms energy: -156.822315 where: bonds (distance) C4'-P energy: -26.929 bonds (distance) P-C4' energy: -31.019 flat angles C4'-P-C4' energy: -30.007 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -45.632 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -429.089983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.089983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.320451 (E_RNA) where: Base-Base interactions energy: -290.528 where: short stacking energy: -133.055 Base-Backbone interact. energy: -0.260 local terms energy: -138.532497 where: bonds (distance) C4'-P energy: -26.837 bonds (distance) P-C4' energy: -26.960 flat angles C4'-P-C4' energy: -28.462 flat angles P-C4'-P energy: -17.581 tors. eta vs tors. theta energy: -38.693 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -460.284358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.284358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.355154 (E_RNA) where: Base-Base interactions energy: -322.032 where: short stacking energy: -151.306 Base-Backbone interact. energy: 0.178 local terms energy: -138.501047 where: bonds (distance) C4'-P energy: -24.738 bonds (distance) P-C4' energy: -21.278 flat angles C4'-P-C4' energy: -28.941 flat angles P-C4'-P energy: -20.729 tors. eta vs tors. theta energy: -42.814 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: 71 Temperature: 1.150000 Total energy: -456.983488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.983488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.025565 (E_RNA) where: Base-Base interactions energy: -311.790 where: short stacking energy: -135.687 Base-Backbone interact. energy: -0.145 local terms energy: -145.090417 where: bonds (distance) C4'-P energy: -25.256 bonds (distance) P-C4' energy: -29.012 flat angles C4'-P-C4' energy: -28.531 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -38.076 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: 7 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -383.857131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.857131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.210368 (E_RNA) where: Base-Base interactions energy: -262.905 where: short stacking energy: -119.316 Base-Backbone interact. energy: -0.419 local terms energy: -120.886142 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -27.038 flat angles C4'-P-C4' energy: -27.976 flat angles P-C4'-P energy: -17.849 tors. eta vs tors. theta energy: -24.969 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: 8, replica: 9 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -337.297317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.297317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.360543 (E_RNA) where: Base-Base interactions energy: -216.106 where: short stacking energy: -99.598 Base-Backbone interact. energy: -0.444 local terms energy: -120.810575 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -22.829 flat angles C4'-P-C4' energy: -24.549 flat angles P-C4'-P energy: -21.301 tors. eta vs tors. theta energy: -24.456 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: 71 Temperature: 1.300000 Total energy: -320.344715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.344715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.597189 (E_RNA) where: Base-Base interactions energy: -212.819 where: short stacking energy: -100.453 Base-Backbone interact. energy: -0.643 local terms energy: -107.135517 where: bonds (distance) C4'-P energy: -25.058 bonds (distance) P-C4' energy: -19.977 flat angles C4'-P-C4' energy: -25.599 flat angles P-C4'-P energy: -15.706 tors. eta vs tors. theta energy: -20.796 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: 10, replica: 1 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -272.508814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.508814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.630113 (E_RNA) where: Base-Base interactions energy: -178.173 where: short stacking energy: -85.798 Base-Backbone interact. energy: -0.361 local terms energy: -94.096053 where: bonds (distance) C4'-P energy: -28.217 bonds (distance) P-C4' energy: -18.515 flat angles C4'-P-C4' energy: -21.685 flat angles P-C4'-P energy: -11.509 tors. eta vs tors. theta energy: -14.170 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: 3 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -479.142719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.142719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.330169 (E_RNA) where: Base-Base interactions energy: -329.892 where: short stacking energy: -151.629 Base-Backbone interact. energy: -0.165 local terms energy: -149.273888 where: bonds (distance) C4'-P energy: -29.353 bonds (distance) P-C4' energy: -26.215 flat angles C4'-P-C4' energy: -28.688 flat angles P-C4'-P energy: -21.003 tors. eta vs tors. theta energy: -44.015 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: 10 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -485.837172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.837172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.852033 (E_RNA) where: Base-Base interactions energy: -332.441 where: short stacking energy: -153.153 Base-Backbone interact. energy: -0.002 local terms energy: -153.408984 where: bonds (distance) C4'-P energy: -26.746 bonds (distance) P-C4' energy: -27.913 flat angles C4'-P-C4' energy: -26.917 flat angles P-C4'-P energy: -26.397 tors. eta vs tors. theta energy: -45.435 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -475.638202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.638202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.751235 (E_RNA) where: Base-Base interactions energy: -326.513 where: short stacking energy: -149.429 Base-Backbone interact. energy: -0.002 local terms energy: -149.236365 where: bonds (distance) C4'-P energy: -26.259 bonds (distance) P-C4' energy: -27.896 flat angles C4'-P-C4' energy: -29.507 flat angles P-C4'-P energy: -24.126 tors. eta vs tors. theta energy: -41.449 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: 8 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -455.681801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.681801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.804236 (E_RNA) where: Base-Base interactions energy: -303.689 where: short stacking energy: -145.553 Base-Backbone interact. energy: -0.157 local terms energy: -151.957878 where: bonds (distance) C4'-P energy: -31.204 bonds (distance) P-C4' energy: -25.953 flat angles C4'-P-C4' energy: -29.976 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -41.641 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -462.729535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.729535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.813808 (E_RNA) where: Base-Base interactions energy: -315.937 where: short stacking energy: -136.235 Base-Backbone interact. energy: -0.094 local terms energy: -146.782886 where: bonds (distance) C4'-P energy: -28.966 bonds (distance) P-C4' energy: -24.227 flat angles C4'-P-C4' energy: -30.131 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: -42.673 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: 6 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -399.963722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.963722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.087073 (E_RNA) where: Base-Base interactions energy: -267.034 where: short stacking energy: -118.097 Base-Backbone interact. energy: -0.523 local terms energy: -132.530078 where: bonds (distance) C4'-P energy: -28.572 bonds (distance) P-C4' energy: -23.819 flat angles C4'-P-C4' energy: -27.670 flat angles P-C4'-P energy: -15.999 tors. eta vs tors. theta energy: -36.470 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: 72 Temperature: 1.200000 Total energy: -401.837475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.837475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.989428 (E_RNA) where: Base-Base interactions energy: -275.149 where: short stacking energy: -128.124 Base-Backbone interact. energy: -0.129 local terms energy: -126.711448 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -26.165 flat angles C4'-P-C4' energy: -25.099 flat angles P-C4'-P energy: -14.841 tors. eta vs tors. theta energy: -37.896 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: 9 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -350.105571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.105571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.173989 (E_RNA) where: Base-Base interactions energy: -230.304 where: short stacking energy: -104.498 Base-Backbone interact. energy: -0.223 local terms energy: -119.646764 where: bonds (distance) C4'-P energy: -20.436 bonds (distance) P-C4' energy: -22.706 flat angles C4'-P-C4' energy: -27.352 flat angles P-C4'-P energy: -18.081 tors. eta vs tors. theta energy: -31.072 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -304.264700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.264700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.363913 (E_RNA) where: Base-Base interactions energy: -203.960 where: short stacking energy: -92.675 Base-Backbone interact. energy: -0.244 local terms energy: -100.160680 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -23.364 flat angles C4'-P-C4' energy: -21.500 flat angles P-C4'-P energy: -6.724 tors. eta vs tors. theta energy: -25.436 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -279.954062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.954062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.199030 (E_RNA) where: Base-Base interactions energy: -184.654 where: short stacking energy: -77.385 Base-Backbone interact. energy: 1.104 local terms energy: -96.648994 where: bonds (distance) C4'-P energy: -14.505 bonds (distance) P-C4' energy: -25.484 flat angles C4'-P-C4' energy: -28.615 flat angles P-C4'-P energy: -14.143 tors. eta vs tors. theta energy: -13.902 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: 1, replica: 3 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -479.201327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.201327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.294661 (E_RNA) where: Base-Base interactions energy: -331.583 where: short stacking energy: -158.815 Base-Backbone interact. energy: -1.247 local terms energy: -146.464511 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -23.453 flat angles C4'-P-C4' energy: -31.554 flat angles P-C4'-P energy: -20.455 tors. eta vs tors. theta energy: -45.798 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: 4 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -475.786640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.786640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.819333 (E_RNA) where: Base-Base interactions energy: -328.058 where: short stacking energy: -154.446 Base-Backbone interact. energy: -0.047 local terms energy: -147.714103 where: bonds (distance) C4'-P energy: -25.069 bonds (distance) P-C4' energy: -26.362 flat angles C4'-P-C4' energy: -30.032 flat angles P-C4'-P energy: -20.714 tors. eta vs tors. theta energy: -45.536 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: 73 Temperature: 1.000000 Total energy: -479.572436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.572436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.596347 (E_RNA) where: Base-Base interactions energy: -328.814 where: short stacking energy: -152.586 Base-Backbone interact. energy: -2.225 local terms energy: -148.556637 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -29.148 flat angles C4'-P-C4' energy: -26.376 flat angles P-C4'-P energy: -18.873 tors. eta vs tors. theta energy: -46.075 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: 2 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -466.480577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.480577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.517416 (E_RNA) where: Base-Base interactions energy: -320.249 where: short stacking energy: -145.783 Base-Backbone interact. energy: -0.160 local terms energy: -146.108200 where: bonds (distance) C4'-P energy: -25.516 bonds (distance) P-C4' energy: -28.380 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -18.295 tors. eta vs tors. theta energy: -42.322 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: 5, replica: 8 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -442.334916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.334916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.463107 (E_RNA) where: Base-Base interactions energy: -314.818 where: short stacking energy: -141.827 Base-Backbone interact. energy: -0.808 local terms energy: -126.837046 where: bonds (distance) C4'-P energy: -17.900 bonds (distance) P-C4' energy: -22.474 flat angles C4'-P-C4' energy: -28.728 flat angles P-C4'-P energy: -16.012 tors. eta vs tors. theta energy: -41.723 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -407.264526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.264526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.329295 (E_RNA) where: Base-Base interactions energy: -284.449 where: short stacking energy: -125.122 Base-Backbone interact. energy: -0.110 local terms energy: -122.770256 where: bonds (distance) C4'-P energy: -15.688 bonds (distance) P-C4' energy: -29.364 flat angles C4'-P-C4' energy: -28.583 flat angles P-C4'-P energy: -15.029 tors. eta vs tors. theta energy: -34.106 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -411.868006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.868006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.923275 (E_RNA) where: Base-Base interactions energy: -284.700 where: short stacking energy: -133.825 Base-Backbone interact. energy: -0.237 local terms energy: -126.986213 where: bonds (distance) C4'-P energy: -24.759 bonds (distance) P-C4' energy: -25.598 flat angles C4'-P-C4' energy: -19.973 flat angles P-C4'-P energy: -18.647 tors. eta vs tors. theta energy: -38.009 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: 1 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -332.321119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.321119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.321119 (E_RNA) where: Base-Base interactions energy: -218.102 where: short stacking energy: -95.517 Base-Backbone interact. energy: 0.283 local terms energy: -114.501491 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -28.137 flat angles C4'-P-C4' energy: -21.606 flat angles P-C4'-P energy: -17.107 tors. eta vs tors. theta energy: -24.583 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -313.496431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.496431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.699605 (E_RNA) where: Base-Base interactions energy: -203.394 where: short stacking energy: -102.600 Base-Backbone interact. energy: -0.405 local terms energy: -109.899921 where: bonds (distance) C4'-P energy: -26.979 bonds (distance) P-C4' energy: -19.952 flat angles C4'-P-C4' energy: -23.202 flat angles P-C4'-P energy: -14.768 tors. eta vs tors. theta energy: -24.999 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: 73 Temperature: 1.350000 Total energy: -287.479602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.479602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.551561 (E_RNA) where: Base-Base interactions energy: -183.038 where: short stacking energy: -84.820 Base-Backbone interact. energy: -0.068 local terms energy: -104.445606 where: bonds (distance) C4'-P energy: -21.248 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -26.680 flat angles P-C4'-P energy: -14.083 tors. eta vs tors. theta energy: -19.611 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -494.161559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.161559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.215683 (E_RNA) where: Base-Base interactions energy: -342.471 where: short stacking energy: -154.514 Base-Backbone interact. energy: 0.352 local terms energy: -152.096611 where: bonds (distance) C4'-P energy: -30.596 bonds (distance) P-C4' energy: -25.334 flat angles C4'-P-C4' energy: -31.144 flat angles P-C4'-P energy: -21.212 tors. eta vs tors. theta energy: -43.810 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: 74 Temperature: 0.950000 Total energy: -479.436001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.436001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.483871 (E_RNA) where: Base-Base interactions energy: -337.086 where: short stacking energy: -151.894 Base-Backbone interact. energy: -0.006 local terms energy: -142.391329 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -25.735 flat angles C4'-P-C4' energy: -27.840 flat angles P-C4'-P energy: -19.810 tors. eta vs tors. theta energy: -44.661 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -491.572944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.572944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.578664 (E_RNA) where: Base-Base interactions energy: -335.449 where: short stacking energy: -153.609 Base-Backbone interact. energy: -0.851 local terms energy: -155.278662 where: bonds (distance) C4'-P energy: -30.866 bonds (distance) P-C4' energy: -23.787 flat angles C4'-P-C4' energy: -32.196 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: -44.832 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -462.276473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.276473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.362843 (E_RNA) where: Base-Base interactions energy: -321.561 where: short stacking energy: -141.633 Base-Backbone interact. energy: -0.293 local terms energy: -140.509151 where: bonds (distance) C4'-P energy: -24.559 bonds (distance) P-C4' energy: -24.322 flat angles C4'-P-C4' energy: -29.189 flat angles P-C4'-P energy: -18.576 tors. eta vs tors. theta energy: -43.863 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: 8 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -451.381279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.381279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.450091 (E_RNA) where: Base-Base interactions energy: -306.532 where: short stacking energy: -144.917 Base-Backbone interact. energy: -0.588 local terms energy: -144.329329 where: bonds (distance) C4'-P energy: -19.854 bonds (distance) P-C4' energy: -30.819 flat angles C4'-P-C4' energy: -26.393 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -45.859 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: 74 Temperature: 1.150000 Total energy: -412.889500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.889500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.092841 (E_RNA) where: Base-Base interactions energy: -276.631 where: short stacking energy: -130.930 Base-Backbone interact. energy: -0.104 local terms energy: -136.357964 where: bonds (distance) C4'-P energy: -29.008 bonds (distance) P-C4' energy: -22.092 flat angles C4'-P-C4' energy: -29.597 flat angles P-C4'-P energy: -18.292 tors. eta vs tors. theta energy: -37.369 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -390.274324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.274324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.298843 (E_RNA) where: Base-Base interactions energy: -273.242 where: short stacking energy: -124.346 Base-Backbone interact. energy: -0.193 local terms energy: -116.864315 where: bonds (distance) C4'-P energy: -18.480 bonds (distance) P-C4' energy: -21.797 flat angles C4'-P-C4' energy: -28.114 flat angles P-C4'-P energy: -12.723 tors. eta vs tors. theta energy: -35.750 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: 1 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -344.136270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.136270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.295376 (E_RNA) where: Base-Base interactions energy: -220.017 where: short stacking energy: -105.457 Base-Backbone interact. energy: -0.527 local terms energy: -123.751423 where: bonds (distance) C4'-P energy: -22.445 bonds (distance) P-C4' energy: -25.969 flat angles C4'-P-C4' energy: -26.344 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -28.426 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -319.610794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.610794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.858210 (E_RNA) where: Base-Base interactions energy: -198.057 where: short stacking energy: -92.315 Base-Backbone interact. energy: 0.049 local terms energy: -121.850159 where: bonds (distance) C4'-P energy: -23.045 bonds (distance) P-C4' energy: -28.110 flat angles C4'-P-C4' energy: -28.864 flat angles P-C4'-P energy: -19.709 tors. eta vs tors. theta energy: -22.122 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -321.414925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.414925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.447636 (E_RNA) where: Base-Base interactions energy: -211.518 where: short stacking energy: -87.634 Base-Backbone interact. energy: -0.159 local terms energy: -109.770761 where: bonds (distance) C4'-P energy: -23.930 bonds (distance) P-C4' energy: -26.604 flat angles C4'-P-C4' energy: -27.396 flat angles P-C4'-P energy: -15.439 tors. eta vs tors. theta energy: -16.402 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -483.970179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.970179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.004182 (E_RNA) where: Base-Base interactions energy: -338.419 where: short stacking energy: -155.480 Base-Backbone interact. energy: -0.552 local terms energy: -145.033602 where: bonds (distance) C4'-P energy: -22.434 bonds (distance) P-C4' energy: -26.570 flat angles C4'-P-C4' energy: -30.006 flat angles P-C4'-P energy: -20.469 tors. eta vs tors. theta energy: -45.556 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: 10 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -478.010866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.010866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.032518 (E_RNA) where: Base-Base interactions energy: -322.743 where: short stacking energy: -146.527 Base-Backbone interact. energy: -0.034 local terms energy: -155.255120 where: bonds (distance) C4'-P energy: -22.602 bonds (distance) P-C4' energy: -29.809 flat angles C4'-P-C4' energy: -33.427 flat angles P-C4'-P energy: -24.275 tors. eta vs tors. theta energy: -45.143 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -473.299787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.299787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.339878 (E_RNA) where: Base-Base interactions energy: -322.666 where: short stacking energy: -140.567 Base-Backbone interact. energy: -0.459 local terms energy: -150.214910 where: bonds (distance) C4'-P energy: -29.500 bonds (distance) P-C4' energy: -27.215 flat angles C4'-P-C4' energy: -26.443 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: -44.845 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: 8 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -464.936358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.936358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.998734 (E_RNA) where: Base-Base interactions energy: -327.826 where: short stacking energy: -146.427 Base-Backbone interact. energy: -0.159 local terms energy: -137.013198 where: bonds (distance) C4'-P energy: -21.009 bonds (distance) P-C4' energy: -23.683 flat angles C4'-P-C4' energy: -29.320 flat angles P-C4'-P energy: -20.751 tors. eta vs tors. theta energy: -42.250 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: 75 Temperature: 1.100000 Total energy: -444.333355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.333355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.358657 (E_RNA) where: Base-Base interactions energy: -308.194 where: short stacking energy: -145.620 Base-Backbone interact. energy: -0.096 local terms energy: -136.068940 where: bonds (distance) C4'-P energy: -19.418 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -32.134 flat angles P-C4'-P energy: -15.505 tors. eta vs tors. theta energy: -42.345 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: 75 Temperature: 1.150000 Total energy: -408.234836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.234836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.323117 (E_RNA) where: Base-Base interactions energy: -275.723 where: short stacking energy: -130.646 Base-Backbone interact. energy: -1.468 local terms energy: -131.131932 where: bonds (distance) C4'-P energy: -24.958 bonds (distance) P-C4' energy: -25.855 flat angles C4'-P-C4' energy: -26.204 flat angles P-C4'-P energy: -21.260 tors. eta vs tors. theta energy: -32.855 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: 6 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -337.397303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.397303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.520183 (E_RNA) where: Base-Base interactions energy: -229.032 where: short stacking energy: -98.240 Base-Backbone interact. energy: -0.238 local terms energy: -108.250253 where: bonds (distance) C4'-P energy: -20.383 bonds (distance) P-C4' energy: -25.482 flat angles C4'-P-C4' energy: -24.928 flat angles P-C4'-P energy: -12.799 tors. eta vs tors. theta energy: -24.658 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: 1 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -344.225082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.225082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.272609 (E_RNA) where: Base-Base interactions energy: -231.314 where: short stacking energy: -91.248 Base-Backbone interact. energy: -0.303 local terms energy: -112.655896 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -25.326 flat angles C4'-P-C4' energy: -29.154 flat angles P-C4'-P energy: -16.696 tors. eta vs tors. theta energy: -16.703 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: 9 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -304.883565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.883565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.975042 (E_RNA) where: Base-Base interactions energy: -212.887 where: short stacking energy: -90.946 Base-Backbone interact. energy: -0.069 local terms energy: -92.019290 where: bonds (distance) C4'-P energy: -15.647 bonds (distance) P-C4' energy: -22.873 flat angles C4'-P-C4' energy: -23.765 flat angles P-C4'-P energy: -12.872 tors. eta vs tors. theta energy: -16.863 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: 5 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -344.353747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.353747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.398930 (E_RNA) where: Base-Base interactions energy: -232.230 where: short stacking energy: -99.636 Base-Backbone interact. energy: -0.083 local terms energy: -112.085701 where: bonds (distance) C4'-P energy: -21.657 bonds (distance) P-C4' energy: -18.844 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -11.057 tors. eta vs tors. theta energy: -28.567 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -493.973519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.973519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.990446 (E_RNA) where: Base-Base interactions energy: -342.445 where: short stacking energy: -157.546 Base-Backbone interact. energy: 0.369 local terms energy: -151.914788 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -26.537 flat angles C4'-P-C4' energy: -31.624 flat angles P-C4'-P energy: -26.437 tors. eta vs tors. theta energy: -44.588 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: 76 Temperature: 0.950000 Total energy: -481.413592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.413592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.628088 (E_RNA) where: Base-Base interactions energy: -337.178 where: short stacking energy: -150.045 Base-Backbone interact. energy: -0.118 local terms energy: -144.332135 where: bonds (distance) C4'-P energy: -27.487 bonds (distance) P-C4' energy: -24.386 flat angles C4'-P-C4' energy: -30.905 flat angles P-C4'-P energy: -17.379 tors. eta vs tors. theta energy: -44.175 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: 4 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -470.592204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.592204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.852184 (E_RNA) where: Base-Base interactions energy: -325.347 where: short stacking energy: -153.107 Base-Backbone interact. energy: -0.455 local terms energy: -145.049755 where: bonds (distance) C4'-P energy: -24.651 bonds (distance) P-C4' energy: -24.227 flat angles C4'-P-C4' energy: -30.420 flat angles P-C4'-P energy: -20.333 tors. eta vs tors. theta energy: -45.419 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -455.554551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.554551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.578106 (E_RNA) where: Base-Base interactions energy: -315.756 where: short stacking energy: -149.198 Base-Backbone interact. energy: -0.058 local terms energy: -139.763513 where: bonds (distance) C4'-P energy: -24.942 bonds (distance) P-C4' energy: -22.400 flat angles C4'-P-C4' energy: -28.899 flat angles P-C4'-P energy: -17.783 tors. eta vs tors. theta energy: -45.740 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: 7 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -408.270045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.270045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.328118 (E_RNA) where: Base-Base interactions energy: -277.613 where: short stacking energy: -133.812 Base-Backbone interact. energy: -0.301 local terms energy: -130.414986 where: bonds (distance) C4'-P energy: -24.246 bonds (distance) P-C4' energy: -26.588 flat angles C4'-P-C4' energy: -26.610 flat angles P-C4'-P energy: -19.024 tors. eta vs tors. theta energy: -33.947 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -407.976587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.976587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.082002 (E_RNA) where: Base-Base interactions energy: -272.778 where: short stacking energy: -128.270 Base-Backbone interact. energy: -0.338 local terms energy: -134.965977 where: bonds (distance) C4'-P energy: -25.566 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -31.201 flat angles P-C4'-P energy: -18.983 tors. eta vs tors. theta energy: -34.259 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -328.161189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.161189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.229806 (E_RNA) where: Base-Base interactions energy: -210.313 where: short stacking energy: -92.417 Base-Backbone interact. energy: -0.817 local terms energy: -117.099426 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -25.750 flat angles C4'-P-C4' energy: -30.146 flat angles P-C4'-P energy: -14.959 tors. eta vs tors. theta energy: -20.999 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -322.303766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.303766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.689326 (E_RNA) where: Base-Base interactions energy: -214.354 where: short stacking energy: -102.007 Base-Backbone interact. energy: -0.129 local terms energy: -108.205653 where: bonds (distance) C4'-P energy: -27.764 bonds (distance) P-C4' energy: -22.260 flat angles C4'-P-C4' energy: -19.995 flat angles P-C4'-P energy: -12.156 tors. eta vs tors. theta energy: -26.031 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -325.600660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.600660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.801227 (E_RNA) where: Base-Base interactions energy: -214.356 where: short stacking energy: -95.429 Base-Backbone interact. energy: 1.267 local terms energy: -112.712588 where: bonds (distance) C4'-P energy: -31.325 bonds (distance) P-C4' energy: -25.044 flat angles C4'-P-C4' energy: -23.514 flat angles P-C4'-P energy: -15.974 tors. eta vs tors. theta energy: -16.855 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -293.693229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.693229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.878012 (E_RNA) where: Base-Base interactions energy: -200.411 where: short stacking energy: -94.410 Base-Backbone interact. energy: -0.384 local terms energy: -93.082607 where: bonds (distance) C4'-P energy: -15.304 bonds (distance) P-C4' energy: -16.569 flat angles C4'-P-C4' energy: -27.254 flat angles P-C4'-P energy: -16.659 tors. eta vs tors. theta energy: -17.298 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -486.254263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.254263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.338698 (E_RNA) where: Base-Base interactions energy: -336.719 where: short stacking energy: -150.105 Base-Backbone interact. energy: -0.022 local terms energy: -149.597621 where: bonds (distance) C4'-P energy: -22.576 bonds (distance) P-C4' energy: -28.337 flat angles C4'-P-C4' energy: -33.396 flat angles P-C4'-P energy: -19.456 tors. eta vs tors. theta energy: -45.833 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: 77 Temperature: 0.950000 Total energy: -484.551733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.551733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.581492 (E_RNA) where: Base-Base interactions energy: -327.244 where: short stacking energy: -151.865 Base-Backbone interact. energy: -0.003 local terms energy: -157.335085 where: bonds (distance) C4'-P energy: -28.862 bonds (distance) P-C4' energy: -28.737 flat angles C4'-P-C4' energy: -30.378 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: -44.476 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: 3 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -477.354007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.354007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.358971 (E_RNA) where: Base-Base interactions energy: -329.457 where: short stacking energy: -147.796 Base-Backbone interact. energy: -0.309 local terms energy: -147.593282 where: bonds (distance) C4'-P energy: -30.336 bonds (distance) P-C4' energy: -22.899 flat angles C4'-P-C4' energy: -27.109 flat angles P-C4'-P energy: -21.228 tors. eta vs tors. theta energy: -46.021 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: 77 Temperature: 1.050000 Total energy: -443.542636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.542636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.552700 (E_RNA) where: Base-Base interactions energy: -307.800 where: short stacking energy: -133.375 Base-Backbone interact. energy: -0.178 local terms energy: -135.575654 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -30.234 flat angles C4'-P-C4' energy: -22.382 flat angles P-C4'-P energy: -21.779 tors. eta vs tors. theta energy: -38.963 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -449.190273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.190273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.283282 (E_RNA) where: Base-Base interactions energy: -309.350 where: short stacking energy: -141.607 Base-Backbone interact. energy: -0.234 local terms energy: -139.700078 where: bonds (distance) C4'-P energy: -26.660 bonds (distance) P-C4' energy: -26.887 flat angles C4'-P-C4' energy: -26.367 flat angles P-C4'-P energy: -19.917 tors. eta vs tors. theta energy: -39.868 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: 2 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -400.237983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.237983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.266847 (E_RNA) where: Base-Base interactions energy: -273.477 where: short stacking energy: -117.976 Base-Backbone interact. energy: -0.409 local terms energy: -126.381013 where: bonds (distance) C4'-P energy: -23.773 bonds (distance) P-C4' energy: -19.196 flat angles C4'-P-C4' energy: -31.186 flat angles P-C4'-P energy: -20.833 tors. eta vs tors. theta energy: -31.393 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -336.249705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.249705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.348058 (E_RNA) where: Base-Base interactions energy: -230.936 where: short stacking energy: -108.233 Base-Backbone interact. energy: -0.752 local terms energy: -104.659747 where: bonds (distance) C4'-P energy: -20.127 bonds (distance) P-C4' energy: -14.569 flat angles C4'-P-C4' energy: -22.205 flat angles P-C4'-P energy: -21.067 tors. eta vs tors. theta energy: -26.691 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -333.858507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.858507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.888766 (E_RNA) where: Base-Base interactions energy: -214.243 where: short stacking energy: -93.138 Base-Backbone interact. energy: -0.332 local terms energy: -119.313308 where: bonds (distance) C4'-P energy: -28.121 bonds (distance) P-C4' energy: -27.393 flat angles C4'-P-C4' energy: -25.924 flat angles P-C4'-P energy: -15.209 tors. eta vs tors. theta energy: -22.667 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -333.229316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.229316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.273692 (E_RNA) where: Base-Base interactions energy: -220.987 where: short stacking energy: -96.716 Base-Backbone interact. energy: -0.363 local terms energy: -111.924215 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -23.310 flat angles C4'-P-C4' energy: -22.672 flat angles P-C4'-P energy: -19.628 tors. eta vs tors. theta energy: -23.740 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: 5 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -308.169308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.169308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.225150 (E_RNA) where: Base-Base interactions energy: -209.005 where: short stacking energy: -93.147 Base-Backbone interact. energy: 1.873 local terms energy: -101.092686 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -24.823 flat angles C4'-P-C4' energy: -20.152 flat angles P-C4'-P energy: -14.170 tors. eta vs tors. theta energy: -18.902 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: 78 Temperature: 0.900000 Total energy: -493.361347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.361347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.626041 (E_RNA) where: Base-Base interactions energy: -335.805 where: short stacking energy: -156.714 Base-Backbone interact. energy: -0.290 local terms energy: -157.531275 where: bonds (distance) C4'-P energy: -29.670 bonds (distance) P-C4' energy: -26.019 flat angles C4'-P-C4' energy: -33.878 flat angles P-C4'-P energy: -22.647 tors. eta vs tors. theta energy: -45.316 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -481.559148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.559148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.619703 (E_RNA) where: Base-Base interactions energy: -325.897 where: short stacking energy: -150.902 Base-Backbone interact. energy: 0.616 local terms energy: -156.337927 where: bonds (distance) C4'-P energy: -20.899 bonds (distance) P-C4' energy: -30.963 flat angles C4'-P-C4' energy: -33.549 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -47.665 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: 78 Temperature: 1.000000 Total energy: -479.704090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.704090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.717531 (E_RNA) where: Base-Base interactions energy: -327.998 where: short stacking energy: -152.674 Base-Backbone interact. energy: -0.064 local terms energy: -151.655713 where: bonds (distance) C4'-P energy: -21.236 bonds (distance) P-C4' energy: -24.031 flat angles C4'-P-C4' energy: -33.306 flat angles P-C4'-P energy: -25.303 tors. eta vs tors. theta energy: -47.780 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -475.945725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.945725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.048487 (E_RNA) where: Base-Base interactions energy: -328.103 where: short stacking energy: -147.177 Base-Backbone interact. energy: -0.001 local terms energy: -147.944092 where: bonds (distance) C4'-P energy: -26.341 bonds (distance) P-C4' energy: -28.262 flat angles C4'-P-C4' energy: -28.824 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: -42.030 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: 8 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -448.894798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.894798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.976235 (E_RNA) where: Base-Base interactions energy: -316.222 where: short stacking energy: -146.863 Base-Backbone interact. energy: -0.018 local terms energy: -132.736207 where: bonds (distance) C4'-P energy: -23.124 bonds (distance) P-C4' energy: -26.123 flat angles C4'-P-C4' energy: -26.395 flat angles P-C4'-P energy: -18.269 tors. eta vs tors. theta energy: -38.826 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -401.175404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.175404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.394320 (E_RNA) where: Base-Base interactions energy: -269.330 where: short stacking energy: -115.208 Base-Backbone interact. energy: -0.592 local terms energy: -131.472432 where: bonds (distance) C4'-P energy: -26.406 bonds (distance) P-C4' energy: -30.008 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -12.450 tors. eta vs tors. theta energy: -32.656 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: 9 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -348.309731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.309731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.370570 (E_RNA) where: Base-Base interactions energy: -226.151 where: short stacking energy: -107.083 Base-Backbone interact. energy: -0.260 local terms energy: -121.960249 where: bonds (distance) C4'-P energy: -24.768 bonds (distance) P-C4' energy: -28.866 flat angles C4'-P-C4' energy: -25.330 flat angles P-C4'-P energy: -17.075 tors. eta vs tors. theta energy: -25.921 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: 1 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -351.368714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.368714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.456079 (E_RNA) where: Base-Base interactions energy: -226.307 where: short stacking energy: -112.567 Base-Backbone interact. energy: -0.068 local terms energy: -125.080711 where: bonds (distance) C4'-P energy: -24.101 bonds (distance) P-C4' energy: -22.681 flat angles C4'-P-C4' energy: -28.552 flat angles P-C4'-P energy: -24.156 tors. eta vs tors. theta energy: -25.591 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: 6 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -324.421746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.421746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.576421 (E_RNA) where: Base-Base interactions energy: -216.345 where: short stacking energy: -95.616 Base-Backbone interact. energy: 0.139 local terms energy: -108.370316 where: bonds (distance) C4'-P energy: -21.202 bonds (distance) P-C4' energy: -25.288 flat angles C4'-P-C4' energy: -27.819 flat angles P-C4'-P energy: -9.748 tors. eta vs tors. theta energy: -24.314 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -278.743630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.743630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.857955 (E_RNA) where: Base-Base interactions energy: -189.427 where: short stacking energy: -82.080 Base-Backbone interact. energy: 1.391 local terms energy: -90.822604 where: bonds (distance) C4'-P energy: -23.451 bonds (distance) P-C4' energy: -16.175 flat angles C4'-P-C4' energy: -26.593 flat angles P-C4'-P energy: -7.194 tors. eta vs tors. theta energy: -17.409 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: 4 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -502.691896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.691896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.691896 (E_RNA) where: Base-Base interactions energy: -346.627 where: short stacking energy: -155.970 Base-Backbone interact. energy: -0.003 local terms energy: -156.061568 where: bonds (distance) C4'-P energy: -25.425 bonds (distance) P-C4' energy: -26.954 flat angles C4'-P-C4' energy: -34.819 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -44.674 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: 10 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -483.360263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.360263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.406764 (E_RNA) where: Base-Base interactions energy: -343.584 where: short stacking energy: -155.451 Base-Backbone interact. energy: -0.061 local terms energy: -139.762046 where: bonds (distance) C4'-P energy: -26.730 bonds (distance) P-C4' energy: -16.761 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: -43.929 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: 79 Temperature: 1.000000 Total energy: -471.611251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.611251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.754135 (E_RNA) where: Base-Base interactions energy: -324.851 where: short stacking energy: -146.397 Base-Backbone interact. energy: -0.340 local terms energy: -146.562473 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -30.915 flat angles C4'-P-C4' energy: -25.867 flat angles P-C4'-P energy: -22.778 tors. eta vs tors. theta energy: -43.220 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: 79 Temperature: 1.050000 Total energy: -468.093200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.093200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.142148 (E_RNA) where: Base-Base interactions energy: -314.224 where: short stacking energy: -143.909 Base-Backbone interact. energy: -0.004 local terms energy: -153.914435 where: bonds (distance) C4'-P energy: -31.007 bonds (distance) P-C4' energy: -29.006 flat angles C4'-P-C4' energy: -31.023 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: -43.284 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -453.745221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.745221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.818812 (E_RNA) where: Base-Base interactions energy: -317.749 where: short stacking energy: -135.253 Base-Backbone interact. energy: -0.214 local terms energy: -135.856647 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -24.254 flat angles C4'-P-C4' energy: -29.138 flat angles P-C4'-P energy: -16.437 tors. eta vs tors. theta energy: -42.608 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -403.929548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.929548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.058152 (E_RNA) where: Base-Base interactions energy: -274.780 where: short stacking energy: -125.083 Base-Backbone interact. energy: -0.164 local terms energy: -129.114435 where: bonds (distance) C4'-P energy: -18.723 bonds (distance) P-C4' energy: -27.074 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -19.214 tors. eta vs tors. theta energy: -34.217 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: 9 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -381.771616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.771616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.003208 (E_RNA) where: Base-Base interactions energy: -256.434 where: short stacking energy: -120.927 Base-Backbone interact. energy: -0.018 local terms energy: -125.550521 where: bonds (distance) C4'-P energy: -23.550 bonds (distance) P-C4' energy: -22.491 flat angles C4'-P-C4' energy: -28.442 flat angles P-C4'-P energy: -18.054 tors. eta vs tors. theta energy: -33.013 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -343.460555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.460555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.475236 (E_RNA) where: Base-Base interactions energy: -231.174 where: short stacking energy: -113.177 Base-Backbone interact. energy: -0.107 local terms energy: -112.193346 where: bonds (distance) C4'-P energy: -17.705 bonds (distance) P-C4' energy: -26.034 flat angles C4'-P-C4' energy: -24.060 flat angles P-C4'-P energy: -17.426 tors. eta vs tors. theta energy: -26.968 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -330.907674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.907674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.998869 (E_RNA) where: Base-Base interactions energy: -218.563 where: short stacking energy: -97.996 Base-Backbone interact. energy: -0.278 local terms energy: -112.157722 where: bonds (distance) C4'-P energy: -17.614 bonds (distance) P-C4' energy: -27.118 flat angles C4'-P-C4' energy: -22.492 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: -26.968 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: 5 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -296.348159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.348159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.425138 (E_RNA) where: Base-Base interactions energy: -185.807 where: short stacking energy: -86.558 Base-Backbone interact. energy: -0.156 local terms energy: -110.462671 where: bonds (distance) C4'-P energy: -20.845 bonds (distance) P-C4' energy: -26.016 flat angles C4'-P-C4' energy: -22.253 flat angles P-C4'-P energy: -20.007 tors. eta vs tors. theta energy: -21.341 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -487.610854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.610854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.763316 (E_RNA) where: Base-Base interactions energy: -333.517 where: short stacking energy: -154.648 Base-Backbone interact. energy: -0.004 local terms energy: -154.242251 where: bonds (distance) C4'-P energy: -19.439 bonds (distance) P-C4' energy: -29.055 flat angles C4'-P-C4' energy: -33.594 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -47.627 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: 4 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -471.838584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.838584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.948640 (E_RNA) where: Base-Base interactions energy: -319.933 where: short stacking energy: -148.832 Base-Backbone interact. energy: -0.682 local terms energy: -151.333947 where: bonds (distance) C4'-P energy: -28.354 bonds (distance) P-C4' energy: -32.168 flat angles C4'-P-C4' energy: -24.501 flat angles P-C4'-P energy: -22.994 tors. eta vs tors. theta energy: -43.317 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: 3, replica: 7 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -470.435442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.435442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.551871 (E_RNA) where: Base-Base interactions energy: -327.186 where: short stacking energy: -143.988 Base-Backbone interact. energy: -0.081 local terms energy: -143.285511 where: bonds (distance) C4'-P energy: -23.629 bonds (distance) P-C4' energy: -26.743 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -20.770 tors. eta vs tors. theta energy: -41.074 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -476.380885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.380885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.386377 (E_RNA) where: Base-Base interactions energy: -315.565 where: short stacking energy: -148.390 Base-Backbone interact. energy: -1.085 local terms energy: -159.736449 where: bonds (distance) C4'-P energy: -32.219 bonds (distance) P-C4' energy: -30.385 flat angles C4'-P-C4' energy: -29.037 flat angles P-C4'-P energy: -22.453 tors. eta vs tors. theta energy: -45.642 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -459.219889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.219889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.236151 (E_RNA) where: Base-Base interactions energy: -319.598 where: short stacking energy: -143.422 Base-Backbone interact. energy: -0.013 local terms energy: -139.625209 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -27.222 flat angles C4'-P-C4' energy: -25.555 flat angles P-C4'-P energy: -18.528 tors. eta vs tors. theta energy: -44.712 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: 80 Temperature: 1.150000 Total energy: -405.461900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.461900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.587821 (E_RNA) where: Base-Base interactions energy: -285.706 where: short stacking energy: -130.806 Base-Backbone interact. energy: -0.276 local terms energy: -119.604958 where: bonds (distance) C4'-P energy: -18.909 bonds (distance) P-C4' energy: -14.916 flat angles C4'-P-C4' energy: -31.573 flat angles P-C4'-P energy: -17.382 tors. eta vs tors. theta energy: -36.825 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: 6 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -350.754413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.754413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.786819 (E_RNA) where: Base-Base interactions energy: -220.215 where: short stacking energy: -109.323 Base-Backbone interact. energy: -0.081 local terms energy: -130.491185 where: bonds (distance) C4'-P energy: -27.306 bonds (distance) P-C4' energy: -28.665 flat angles C4'-P-C4' energy: -27.743 flat angles P-C4'-P energy: -14.076 tors. eta vs tors. theta energy: -32.701 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: 9 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -386.302150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.302150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.399720 (E_RNA) where: Base-Base interactions energy: -262.332 where: short stacking energy: -124.110 Base-Backbone interact. energy: -0.135 local terms energy: -123.932991 where: bonds (distance) C4'-P energy: -21.285 bonds (distance) P-C4' energy: -20.769 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -30.746 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -302.757067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.757067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.922616 (E_RNA) where: Base-Base interactions energy: -198.183 where: short stacking energy: -77.616 Base-Backbone interact. energy: -0.229 local terms energy: -104.509963 where: bonds (distance) C4'-P energy: -18.848 bonds (distance) P-C4' energy: -27.727 flat angles C4'-P-C4' energy: -20.547 flat angles P-C4'-P energy: -19.060 tors. eta vs tors. theta energy: -18.328 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -292.133875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.133875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.372030 (E_RNA) where: Base-Base interactions energy: -204.544 where: short stacking energy: -90.848 Base-Backbone interact. energy: -0.502 local terms energy: -87.326018 where: bonds (distance) C4'-P energy: -20.784 bonds (distance) P-C4' energy: -18.138 flat angles C4'-P-C4' energy: -15.446 flat angles P-C4'-P energy: -17.152 tors. eta vs tors. theta energy: -15.806 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: 81 Temperature: 0.900000 Total energy: -492.535122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.535122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.587549 (E_RNA) where: Base-Base interactions energy: -336.968 where: short stacking energy: -160.375 Base-Backbone interact. energy: -0.291 local terms energy: -155.328655 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -28.208 flat angles C4'-P-C4' energy: -30.238 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -45.839 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: 4 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -487.385881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.385881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.543966 (E_RNA) where: Base-Base interactions energy: -332.047 where: short stacking energy: -159.657 Base-Backbone interact. energy: 0.045 local terms energy: -155.541374 where: bonds (distance) C4'-P energy: -23.782 bonds (distance) P-C4' energy: -30.634 flat angles C4'-P-C4' energy: -33.710 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -45.795 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: 81 Temperature: 1.000000 Total energy: -464.850229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.850229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.868167 (E_RNA) where: Base-Base interactions energy: -318.107 where: short stacking energy: -137.939 Base-Backbone interact. energy: -0.213 local terms energy: -146.547897 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -26.356 flat angles C4'-P-C4' energy: -33.734 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -39.593 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: 8 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -468.458666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.458666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.494642 (E_RNA) where: Base-Base interactions energy: -318.409 where: short stacking energy: -154.048 Base-Backbone interact. energy: -0.421 local terms energy: -149.665564 where: bonds (distance) C4'-P energy: -23.223 bonds (distance) P-C4' energy: -27.170 flat angles C4'-P-C4' energy: -30.518 flat angles P-C4'-P energy: -21.847 tors. eta vs tors. theta energy: -46.907 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -443.993298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.993298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.148115 (E_RNA) where: Base-Base interactions energy: -308.460 where: short stacking energy: -136.861 Base-Backbone interact. energy: -0.009 local terms energy: -135.678919 where: bonds (distance) C4'-P energy: -21.395 bonds (distance) P-C4' energy: -24.349 flat angles C4'-P-C4' energy: -28.293 flat angles P-C4'-P energy: -18.562 tors. eta vs tors. theta energy: -43.081 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: 6, replica: 2 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -400.008614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.008614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.008614 (E_RNA) where: Base-Base interactions energy: -268.648 where: short stacking energy: -123.447 Base-Backbone interact. energy: -0.913 local terms energy: -130.447540 where: bonds (distance) C4'-P energy: -29.640 bonds (distance) P-C4' energy: -21.443 flat angles C4'-P-C4' energy: -25.099 flat angles P-C4'-P energy: -20.771 tors. eta vs tors. theta energy: -33.494 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: 7, replica: 6 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -365.400136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.400136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.400136 (E_RNA) where: Base-Base interactions energy: -247.478 where: short stacking energy: -115.512 Base-Backbone interact. energy: -0.590 local terms energy: -117.332847 where: bonds (distance) C4'-P energy: -22.497 bonds (distance) P-C4' energy: -25.210 flat angles C4'-P-C4' energy: -28.456 flat angles P-C4'-P energy: -12.793 tors. eta vs tors. theta energy: -28.375 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -368.049143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.049143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.136290 (E_RNA) where: Base-Base interactions energy: -255.450 where: short stacking energy: -118.603 Base-Backbone interact. energy: -0.201 local terms energy: -112.484838 where: bonds (distance) C4'-P energy: -18.297 bonds (distance) P-C4' energy: -24.493 flat angles C4'-P-C4' energy: -24.401 flat angles P-C4'-P energy: -15.653 tors. eta vs tors. theta energy: -29.641 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: 1 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -286.795408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.795408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.878863 (E_RNA) where: Base-Base interactions energy: -185.504 where: short stacking energy: -79.258 Base-Backbone interact. energy: -0.227 local terms energy: -101.148710 where: bonds (distance) C4'-P energy: -23.732 bonds (distance) P-C4' energy: -27.896 flat angles C4'-P-C4' energy: -26.287 flat angles P-C4'-P energy: -9.562 tors. eta vs tors. theta energy: -13.672 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -279.881041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.881041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.928638 (E_RNA) where: Base-Base interactions energy: -174.295 where: short stacking energy: -85.560 Base-Backbone interact. energy: -0.384 local terms energy: -105.249349 where: bonds (distance) C4'-P energy: -21.491 bonds (distance) P-C4' energy: -25.048 flat angles C4'-P-C4' energy: -29.362 flat angles P-C4'-P energy: -14.996 tors. eta vs tors. theta energy: -14.353 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -485.031768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.031768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.123823 (E_RNA) where: Base-Base interactions energy: -331.502 where: short stacking energy: -156.530 Base-Backbone interact. energy: -0.181 local terms energy: -153.440909 where: bonds (distance) C4'-P energy: -28.776 bonds (distance) P-C4' energy: -26.187 flat angles C4'-P-C4' energy: -29.913 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -45.819 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: 10 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -479.339465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.339465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.526947 (E_RNA) where: Base-Base interactions energy: -324.249 where: short stacking energy: -147.746 Base-Backbone interact. energy: -0.081 local terms energy: -155.196959 where: bonds (distance) C4'-P energy: -25.364 bonds (distance) P-C4' energy: -27.264 flat angles C4'-P-C4' energy: -31.483 flat angles P-C4'-P energy: -24.996 tors. eta vs tors. theta energy: -46.090 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: 7 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -472.650779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.650779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.830105 (E_RNA) where: Base-Base interactions energy: -312.637 where: short stacking energy: -144.420 Base-Backbone interact. energy: -1.407 local terms energy: -158.786694 where: bonds (distance) C4'-P energy: -26.109 bonds (distance) P-C4' energy: -32.412 flat angles C4'-P-C4' energy: -32.697 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -45.446 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: 4, replica: 8 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -432.954584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.954584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.089530 (E_RNA) where: Base-Base interactions energy: -290.873 where: short stacking energy: -134.307 Base-Backbone interact. energy: -0.166 local terms energy: -142.050403 where: bonds (distance) C4'-P energy: -23.586 bonds (distance) P-C4' energy: -30.496 flat angles C4'-P-C4' energy: -28.433 flat angles P-C4'-P energy: -21.253 tors. eta vs tors. theta energy: -38.282 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: 3 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -462.747856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.747856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.767601 (E_RNA) where: Base-Base interactions energy: -318.653 where: short stacking energy: -152.453 Base-Backbone interact. energy: -0.013 local terms energy: -144.101785 where: bonds (distance) C4'-P energy: -25.798 bonds (distance) P-C4' energy: -25.350 flat angles C4'-P-C4' energy: -30.598 flat angles P-C4'-P energy: -17.038 tors. eta vs tors. theta energy: -45.317 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: 2 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -412.815151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.815151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.883408 (E_RNA) where: Base-Base interactions energy: -278.062 where: short stacking energy: -132.614 Base-Backbone interact. energy: 0.459 local terms energy: -135.280413 where: bonds (distance) C4'-P energy: -21.581 bonds (distance) P-C4' energy: -28.343 flat angles C4'-P-C4' energy: -27.481 flat angles P-C4'-P energy: -21.572 tors. eta vs tors. theta energy: -36.304 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: 9 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -299.950574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.950574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.970539 (E_RNA) where: Base-Base interactions energy: -199.154 where: short stacking energy: -76.637 Base-Backbone interact. energy: -0.543 local terms energy: -100.273794 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -24.256 flat angles C4'-P-C4' energy: -19.211 flat angles P-C4'-P energy: -16.804 tors. eta vs tors. theta energy: -17.809 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: 82 Temperature: 1.250000 Total energy: -339.779796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.779796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.872475 (E_RNA) where: Base-Base interactions energy: -218.949 where: short stacking energy: -106.139 Base-Backbone interact. energy: -0.367 local terms energy: -120.556576 where: bonds (distance) C4'-P energy: -23.505 bonds (distance) P-C4' energy: -25.209 flat angles C4'-P-C4' energy: -24.138 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -26.481 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: 5 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -293.909594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.909594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.190504 (E_RNA) where: Base-Base interactions energy: -196.567 where: short stacking energy: -96.895 Base-Backbone interact. energy: -0.921 local terms energy: -96.702856 where: bonds (distance) C4'-P energy: -22.875 bonds (distance) P-C4' energy: -18.558 flat angles C4'-P-C4' energy: -23.771 flat angles P-C4'-P energy: -13.506 tors. eta vs tors. theta energy: -17.993 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: 10, replica: 1 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -284.416108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.416108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.742432 (E_RNA) where: Base-Base interactions energy: -182.161 where: short stacking energy: -82.100 Base-Backbone interact. energy: -0.245 local terms energy: -102.336412 where: bonds (distance) C4'-P energy: -27.413 bonds (distance) P-C4' energy: -25.772 flat angles C4'-P-C4' energy: -27.918 flat angles P-C4'-P energy: -9.322 tors. eta vs tors. theta energy: -11.912 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: 1, replica: 4 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -488.273608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.273608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.273608 (E_RNA) where: Base-Base interactions energy: -328.019 where: short stacking energy: -149.509 Base-Backbone interact. energy: -0.952 local terms energy: -159.301937 where: bonds (distance) C4'-P energy: -30.807 bonds (distance) P-C4' energy: -29.976 flat angles C4'-P-C4' energy: -30.193 flat angles P-C4'-P energy: -21.028 tors. eta vs tors. theta energy: -47.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -485.439545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.439545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.605247 (E_RNA) where: Base-Base interactions energy: -330.612 where: short stacking energy: -163.525 Base-Backbone interact. energy: -0.075 local terms energy: -154.918655 where: bonds (distance) C4'-P energy: -23.347 bonds (distance) P-C4' energy: -29.524 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -47.707 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -474.691590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.691590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.750208 (E_RNA) where: Base-Base interactions energy: -324.747 where: short stacking energy: -154.752 Base-Backbone interact. energy: -0.583 local terms energy: -149.420563 where: bonds (distance) C4'-P energy: -27.055 bonds (distance) P-C4' energy: -25.586 flat angles C4'-P-C4' energy: -31.282 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -44.367 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: 3 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -457.075918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.075918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.123937 (E_RNA) where: Base-Base interactions energy: -310.503 where: short stacking energy: -148.616 Base-Backbone interact. energy: -0.003 local terms energy: -146.617792 where: bonds (distance) C4'-P energy: -29.168 bonds (distance) P-C4' energy: -24.375 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -17.555 tors. eta vs tors. theta energy: -44.107 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -445.613584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.613584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.852373 (E_RNA) where: Base-Base interactions energy: -310.757 where: short stacking energy: -144.460 Base-Backbone interact. energy: -0.383 local terms energy: -134.712547 where: bonds (distance) C4'-P energy: -24.145 bonds (distance) P-C4' energy: -24.755 flat angles C4'-P-C4' energy: -26.566 flat angles P-C4'-P energy: -16.566 tors. eta vs tors. theta energy: -42.681 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: 2 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -395.190257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.190257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.219929 (E_RNA) where: Base-Base interactions energy: -270.585 where: short stacking energy: -124.783 Base-Backbone interact. energy: -0.282 local terms energy: -124.353125 where: bonds (distance) C4'-P energy: -27.118 bonds (distance) P-C4' energy: -21.979 flat angles C4'-P-C4' energy: -23.734 flat angles P-C4'-P energy: -15.904 tors. eta vs tors. theta energy: -35.618 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: 9 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -316.440930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.440930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.440930 (E_RNA) where: Base-Base interactions energy: -203.994 where: short stacking energy: -95.710 Base-Backbone interact. energy: -0.790 local terms energy: -111.656121 where: bonds (distance) C4'-P energy: -23.878 bonds (distance) P-C4' energy: -27.154 flat angles C4'-P-C4' energy: -23.473 flat angles P-C4'-P energy: -16.341 tors. eta vs tors. theta energy: -20.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -306.194951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.194951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.410236 (E_RNA) where: Base-Base interactions energy: -201.622 where: short stacking energy: -88.086 Base-Backbone interact. energy: -0.129 local terms energy: -104.658820 where: bonds (distance) C4'-P energy: -23.864 bonds (distance) P-C4' energy: -24.225 flat angles C4'-P-C4' energy: -22.856 flat angles P-C4'-P energy: -14.862 tors. eta vs tors. theta energy: -18.852 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: 5 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -363.561095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.561095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.727131 (E_RNA) where: Base-Base interactions energy: -249.839 where: short stacking energy: -107.723 Base-Backbone interact. energy: -0.259 local terms energy: -113.628871 where: bonds (distance) C4'-P energy: -19.825 bonds (distance) P-C4' energy: -20.988 flat angles C4'-P-C4' energy: -26.565 flat angles P-C4'-P energy: -16.759 tors. eta vs tors. theta energy: -29.492 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -347.916038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.916038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.929045 (E_RNA) where: Base-Base interactions energy: -238.455 where: short stacking energy: -106.187 Base-Backbone interact. energy: 1.893 local terms energy: -111.366973 where: bonds (distance) C4'-P energy: -20.859 bonds (distance) P-C4' energy: -23.034 flat angles C4'-P-C4' energy: -24.129 flat angles P-C4'-P energy: -16.959 tors. eta vs tors. theta energy: -26.386 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: 84 Temperature: 0.900000 Total energy: -493.739146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.739146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.808708 (E_RNA) where: Base-Base interactions energy: -337.970 where: short stacking energy: -159.773 Base-Backbone interact. energy: -0.393 local terms energy: -155.445607 where: bonds (distance) C4'-P energy: -30.063 bonds (distance) P-C4' energy: -21.926 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -24.553 tors. eta vs tors. theta energy: -47.873 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: 7 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -486.139463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.139463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.146286 (E_RNA) where: Base-Base interactions energy: -331.987 where: short stacking energy: -151.225 Base-Backbone interact. energy: -0.212 local terms energy: -153.947937 where: bonds (distance) C4'-P energy: -27.002 bonds (distance) P-C4' energy: -30.134 flat angles C4'-P-C4' energy: -28.360 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -45.808 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: 84 Temperature: 1.000000 Total energy: -469.368574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.368574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.525154 (E_RNA) where: Base-Base interactions energy: -310.628 where: short stacking energy: -143.372 Base-Backbone interact. energy: -0.016 local terms energy: -158.880522 where: bonds (distance) C4'-P energy: -32.572 bonds (distance) P-C4' energy: -27.790 flat angles C4'-P-C4' energy: -34.119 flat angles P-C4'-P energy: -21.425 tors. eta vs tors. theta energy: -42.975 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -456.786232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.786232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.839056 (E_RNA) where: Base-Base interactions energy: -313.002 where: short stacking energy: -143.488 Base-Backbone interact. energy: -0.212 local terms energy: -143.625537 where: bonds (distance) C4'-P energy: -26.066 bonds (distance) P-C4' energy: -26.291 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -19.294 tors. eta vs tors. theta energy: -41.035 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -421.247359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.247359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.415372 (E_RNA) where: Base-Base interactions energy: -280.664 where: short stacking energy: -131.993 Base-Backbone interact. energy: -1.545 local terms energy: -139.206103 where: bonds (distance) C4'-P energy: -24.142 bonds (distance) P-C4' energy: -29.138 flat angles C4'-P-C4' energy: -31.779 flat angles P-C4'-P energy: -16.711 tors. eta vs tors. theta energy: -37.436 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -433.777771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.777771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.935637 (E_RNA) where: Base-Base interactions energy: -305.119 where: short stacking energy: -141.418 Base-Backbone interact. energy: -0.155 local terms energy: -128.661663 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -23.728 flat angles C4'-P-C4' energy: -22.951 flat angles P-C4'-P energy: -16.205 tors. eta vs tors. theta energy: -44.532 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: 9 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -302.238016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.238016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.485600 (E_RNA) where: Base-Base interactions energy: -187.076 where: short stacking energy: -81.579 Base-Backbone interact. energy: -0.578 local terms energy: -114.831313 where: bonds (distance) C4'-P energy: -27.314 bonds (distance) P-C4' energy: -25.461 flat angles C4'-P-C4' energy: -23.184 flat angles P-C4'-P energy: -19.470 tors. eta vs tors. theta energy: -19.402 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: 6 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -290.601395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.601395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.601395 (E_RNA) where: Base-Base interactions energy: -180.362 where: short stacking energy: -87.564 Base-Backbone interact. energy: -0.961 local terms energy: -109.278297 where: bonds (distance) C4'-P energy: -26.655 bonds (distance) P-C4' energy: -22.485 flat angles C4'-P-C4' energy: -27.531 flat angles P-C4'-P energy: -18.060 tors. eta vs tors. theta energy: -14.548 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: 9, replica: 5 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -388.098211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.098211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.152253 (E_RNA) where: Base-Base interactions energy: -256.767 where: short stacking energy: -111.938 Base-Backbone interact. energy: -0.122 local terms energy: -131.263920 where: bonds (distance) C4'-P energy: -29.689 bonds (distance) P-C4' energy: -28.447 flat angles C4'-P-C4' energy: -25.878 flat angles P-C4'-P energy: -13.994 tors. eta vs tors. theta energy: -33.256 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -344.222739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.222739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.707117 (E_RNA) where: Base-Base interactions energy: -231.581 where: short stacking energy: -105.116 Base-Backbone interact. energy: -0.774 local terms energy: -112.351742 where: bonds (distance) C4'-P energy: -21.399 bonds (distance) P-C4' energy: -21.670 flat angles C4'-P-C4' energy: -24.266 flat angles P-C4'-P energy: -19.829 tors. eta vs tors. theta energy: -25.188 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -494.461819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.461819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.566633 (E_RNA) where: Base-Base interactions energy: -335.344 where: short stacking energy: -153.195 Base-Backbone interact. energy: -0.051 local terms energy: -159.171525 where: bonds (distance) C4'-P energy: -28.518 bonds (distance) P-C4' energy: -31.027 flat angles C4'-P-C4' energy: -33.255 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -44.473 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -474.358654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.358654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.408102 (E_RNA) where: Base-Base interactions energy: -325.567 where: short stacking energy: -154.002 Base-Backbone interact. energy: -0.003 local terms energy: -148.838566 where: bonds (distance) C4'-P energy: -26.444 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -31.525 flat angles P-C4'-P energy: -22.381 tors. eta vs tors. theta energy: -43.663 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: 85 Temperature: 1.000000 Total energy: -481.851714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.851714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.871137 (E_RNA) where: Base-Base interactions energy: -328.339 where: short stacking energy: -154.474 Base-Backbone interact. energy: -0.014 local terms energy: -153.518632 where: bonds (distance) C4'-P energy: -28.964 bonds (distance) P-C4' energy: -21.532 flat angles C4'-P-C4' energy: -34.135 flat angles P-C4'-P energy: -24.281 tors. eta vs tors. theta energy: -44.606 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -466.722013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.722013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.768494 (E_RNA) where: Base-Base interactions energy: -315.577 where: short stacking energy: -141.271 Base-Backbone interact. energy: 1.042 local terms energy: -152.233254 where: bonds (distance) C4'-P energy: -27.094 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -33.171 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -43.718 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -422.595325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.595325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.871490 (E_RNA) where: Base-Base interactions energy: -285.124 where: short stacking energy: -134.410 Base-Backbone interact. energy: 0.187 local terms energy: -137.934625 where: bonds (distance) C4'-P energy: -21.385 bonds (distance) P-C4' energy: -28.003 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -17.518 tors. eta vs tors. theta energy: -39.783 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -408.105804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.105804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.162588 (E_RNA) where: Base-Base interactions energy: -275.419 where: short stacking energy: -126.485 Base-Backbone interact. energy: -0.019 local terms energy: -132.724006 where: bonds (distance) C4'-P energy: -24.697 bonds (distance) P-C4' energy: -25.363 flat angles C4'-P-C4' energy: -26.633 flat angles P-C4'-P energy: -16.091 tors. eta vs tors. theta energy: -39.940 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: 9 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -291.098671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.098671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.155937 (E_RNA) where: Base-Base interactions energy: -180.072 where: short stacking energy: -86.846 Base-Backbone interact. energy: -0.140 local terms energy: -110.943361 where: bonds (distance) C4'-P energy: -17.313 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -26.336 flat angles P-C4'-P energy: -20.900 tors. eta vs tors. theta energy: -19.428 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: 5 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -387.350594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.350594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.502443 (E_RNA) where: Base-Base interactions energy: -266.976 where: short stacking energy: -123.268 Base-Backbone interact. energy: -1.043 local terms energy: -119.483562 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -19.362 flat angles C4'-P-C4' energy: -24.472 flat angles P-C4'-P energy: -20.093 tors. eta vs tors. theta energy: -33.938 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -297.209765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.209765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.300759 (E_RNA) where: Base-Base interactions energy: -192.119 where: short stacking energy: -92.793 Base-Backbone interact. energy: -0.434 local terms energy: -104.747003 where: bonds (distance) C4'-P energy: -25.062 bonds (distance) P-C4' energy: -27.710 flat angles C4'-P-C4' energy: -23.083 flat angles P-C4'-P energy: -12.532 tors. eta vs tors. theta energy: -16.359 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: 1 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -333.586672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.586672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.586672 (E_RNA) where: Base-Base interactions energy: -237.273 where: short stacking energy: -105.603 Base-Backbone interact. energy: 0.984 local terms energy: -97.297916 where: bonds (distance) C4'-P energy: -22.875 bonds (distance) P-C4' energy: -14.930 flat angles C4'-P-C4' energy: -27.521 flat angles P-C4'-P energy: -13.660 tors. eta vs tors. theta energy: -18.312 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -488.338160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.338160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.371439 (E_RNA) where: Base-Base interactions energy: -333.937 where: short stacking energy: -154.845 Base-Backbone interact. energy: 0.679 local terms energy: -155.112957 where: bonds (distance) C4'-P energy: -21.989 bonds (distance) P-C4' energy: -28.919 flat angles C4'-P-C4' energy: -32.558 flat angles P-C4'-P energy: -26.538 tors. eta vs tors. theta energy: -45.109 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: 86 Temperature: 0.950000 Total energy: -468.185568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.185568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.185568 (E_RNA) where: Base-Base interactions energy: -310.672 where: short stacking energy: -149.774 Base-Backbone interact. energy: -0.002 local terms energy: -157.511468 where: bonds (distance) C4'-P energy: -30.342 bonds (distance) P-C4' energy: -28.525 flat angles C4'-P-C4' energy: -30.873 flat angles P-C4'-P energy: -24.733 tors. eta vs tors. theta energy: -43.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -482.546334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.546334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.546334 (E_RNA) where: Base-Base interactions energy: -326.922 where: short stacking energy: -152.297 Base-Backbone interact. energy: -0.000 local terms energy: -155.624197 where: bonds (distance) C4'-P energy: -28.415 bonds (distance) P-C4' energy: -27.099 flat angles C4'-P-C4' energy: -29.107 flat angles P-C4'-P energy: -26.772 tors. eta vs tors. theta energy: -44.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -463.929903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.929903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.999545 (E_RNA) where: Base-Base interactions energy: -315.928 where: short stacking energy: -140.569 Base-Backbone interact. energy: -0.763 local terms energy: -147.308462 where: bonds (distance) C4'-P energy: -24.661 bonds (distance) P-C4' energy: -27.787 flat angles C4'-P-C4' energy: -30.289 flat angles P-C4'-P energy: -21.252 tors. eta vs tors. theta energy: -43.319 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: 86 Temperature: 1.100000 Total energy: -416.429747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.429747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.468707 (E_RNA) where: Base-Base interactions energy: -287.962 where: short stacking energy: -133.612 Base-Backbone interact. energy: -0.292 local terms energy: -128.215274 where: bonds (distance) C4'-P energy: -21.011 bonds (distance) P-C4' energy: -25.122 flat angles C4'-P-C4' energy: -27.358 flat angles P-C4'-P energy: -17.565 tors. eta vs tors. theta energy: -37.161 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -389.397822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.397822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.496003 (E_RNA) where: Base-Base interactions energy: -255.947 where: short stacking energy: -113.645 Base-Backbone interact. energy: -0.851 local terms energy: -132.697565 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -24.416 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -23.153 tors. eta vs tors. theta energy: -32.572 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: 5 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -349.045359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.045359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.154893 (E_RNA) where: Base-Base interactions energy: -229.237 where: short stacking energy: -109.724 Base-Backbone interact. energy: -0.477 local terms energy: -119.441353 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -29.122 flat angles C4'-P-C4' energy: -21.881 flat angles P-C4'-P energy: -17.234 tors. eta vs tors. theta energy: -28.079 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: 86 Temperature: 1.250000 Total energy: -324.995278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.995278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.142814 (E_RNA) where: Base-Base interactions energy: -201.400 where: short stacking energy: -85.720 Base-Backbone interact. energy: -0.263 local terms energy: -123.479656 where: bonds (distance) C4'-P energy: -27.065 bonds (distance) P-C4' energy: -27.763 flat angles C4'-P-C4' energy: -26.326 flat angles P-C4'-P energy: -21.365 tors. eta vs tors. theta energy: -20.960 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: 1 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -309.293913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.293913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.429346 (E_RNA) where: Base-Base interactions energy: -202.560 where: short stacking energy: -88.816 Base-Backbone interact. energy: -0.338 local terms energy: -106.531130 where: bonds (distance) C4'-P energy: -11.963 bonds (distance) P-C4' energy: -29.337 flat angles C4'-P-C4' energy: -28.592 flat angles P-C4'-P energy: -16.807 tors. eta vs tors. theta energy: -19.832 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: 86 Temperature: 1.350000 Total energy: -306.916597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.916597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.074466 (E_RNA) where: Base-Base interactions energy: -204.757 where: short stacking energy: -104.900 Base-Backbone interact. energy: 1.498 local terms energy: -103.815469 where: bonds (distance) C4'-P energy: -15.044 bonds (distance) P-C4' energy: -23.953 flat angles C4'-P-C4' energy: -23.034 flat angles P-C4'-P energy: -17.112 tors. eta vs tors. theta energy: -24.673 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: 1, replica: 4 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -492.577632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.577632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.601869 (E_RNA) where: Base-Base interactions energy: -334.044 where: short stacking energy: -159.762 Base-Backbone interact. energy: -0.003 local terms energy: -158.554856 where: bonds (distance) C4'-P energy: -31.225 bonds (distance) P-C4' energy: -29.201 flat angles C4'-P-C4' energy: -32.462 flat angles P-C4'-P energy: -18.142 tors. eta vs tors. theta energy: -47.525 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -483.268053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.268053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.294833 (E_RNA) where: Base-Base interactions energy: -332.459 where: short stacking energy: -151.416 Base-Backbone interact. energy: -0.004 local terms energy: -150.832237 where: bonds (distance) C4'-P energy: -27.778 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -32.387 flat angles P-C4'-P energy: -19.899 tors. eta vs tors. theta energy: -43.506 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -479.756976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.756976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.227681 (E_RNA) where: Base-Base interactions energy: -341.142 where: short stacking energy: -164.670 Base-Backbone interact. energy: 0.277 local terms energy: -139.362516 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -24.755 flat angles C4'-P-C4' energy: -27.557 flat angles P-C4'-P energy: -18.722 tors. eta vs tors. theta energy: -44.531 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: 7 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -459.595545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.595545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.599052 (E_RNA) where: Base-Base interactions energy: -308.344 where: short stacking energy: -135.419 Base-Backbone interact. energy: 0.023 local terms energy: -151.277579 where: bonds (distance) C4'-P energy: -26.879 bonds (distance) P-C4' energy: -30.291 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -21.934 tors. eta vs tors. theta energy: -43.000 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -444.552160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.552160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.626594 (E_RNA) where: Base-Base interactions energy: -303.469 where: short stacking energy: -133.525 Base-Backbone interact. energy: -0.045 local terms energy: -141.112522 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -27.453 flat angles C4'-P-C4' energy: -26.608 flat angles P-C4'-P energy: -18.911 tors. eta vs tors. theta energy: -42.114 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -434.095436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.095436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.158592 (E_RNA) where: Base-Base interactions energy: -306.955 where: short stacking energy: -138.927 Base-Backbone interact. energy: -0.871 local terms energy: -126.332341 where: bonds (distance) C4'-P energy: -23.066 bonds (distance) P-C4' energy: -22.649 flat angles C4'-P-C4' energy: -25.180 flat angles P-C4'-P energy: -13.932 tors. eta vs tors. theta energy: -41.505 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -351.263891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.263891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.265623 (E_RNA) where: Base-Base interactions energy: -231.653 where: short stacking energy: -102.487 Base-Backbone interact. energy: -0.053 local terms energy: -119.559117 where: bonds (distance) C4'-P energy: -20.009 bonds (distance) P-C4' energy: -27.997 flat angles C4'-P-C4' energy: -25.939 flat angles P-C4'-P energy: -15.562 tors. eta vs tors. theta energy: -30.051 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -352.201417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.201417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.740688 (E_RNA) where: Base-Base interactions energy: -230.089 where: short stacking energy: -100.373 Base-Backbone interact. energy: -0.979 local terms energy: -121.672039 where: bonds (distance) C4'-P energy: -21.021 bonds (distance) P-C4' energy: -28.444 flat angles C4'-P-C4' energy: -26.544 flat angles P-C4'-P energy: -16.928 tors. eta vs tors. theta energy: -28.736 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -310.213545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.213545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.242186 (E_RNA) where: Base-Base interactions energy: -210.557 where: short stacking energy: -95.674 Base-Backbone interact. energy: -0.166 local terms energy: -99.519326 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -21.969 flat angles C4'-P-C4' energy: -17.712 flat angles P-C4'-P energy: -14.061 tors. eta vs tors. theta energy: -20.557 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -284.157842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.157842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.206441 (E_RNA) where: Base-Base interactions energy: -183.340 where: short stacking energy: -85.792 Base-Backbone interact. energy: -0.392 local terms energy: -100.474602 where: bonds (distance) C4'-P energy: -17.167 bonds (distance) P-C4' energy: -21.341 flat angles C4'-P-C4' energy: -28.183 flat angles P-C4'-P energy: -17.993 tors. eta vs tors. theta energy: -15.791 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -489.086154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.086154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.331404 (E_RNA) where: Base-Base interactions energy: -336.369 where: short stacking energy: -156.934 Base-Backbone interact. energy: -0.053 local terms energy: -152.909005 where: bonds (distance) C4'-P energy: -26.362 bonds (distance) P-C4' energy: -32.689 flat angles C4'-P-C4' energy: -29.132 flat angles P-C4'-P energy: -19.141 tors. eta vs tors. theta energy: -45.584 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: 3 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -476.061921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.061921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.061921 (E_RNA) where: Base-Base interactions energy: -321.560 where: short stacking energy: -145.412 Base-Backbone interact. energy: -0.007 local terms energy: -154.495153 where: bonds (distance) C4'-P energy: -27.554 bonds (distance) P-C4' energy: -28.654 flat angles C4'-P-C4' energy: -31.765 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -43.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -474.093027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.093027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.181673 (E_RNA) where: Base-Base interactions energy: -321.808 where: short stacking energy: -145.595 Base-Backbone interact. energy: -0.576 local terms energy: -151.798281 where: bonds (distance) C4'-P energy: -29.839 bonds (distance) P-C4' energy: -28.877 flat angles C4'-P-C4' energy: -28.918 flat angles P-C4'-P energy: -21.005 tors. eta vs tors. theta energy: -43.159 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: 10 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -465.046794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.046794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.122972 (E_RNA) where: Base-Base interactions energy: -322.901 where: short stacking energy: -144.196 Base-Backbone interact. energy: 0.523 local terms energy: -142.744728 where: bonds (distance) C4'-P energy: -30.728 bonds (distance) P-C4' energy: -22.113 flat angles C4'-P-C4' energy: -26.272 flat angles P-C4'-P energy: -17.344 tors. eta vs tors. theta energy: -46.287 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: 8 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -457.234457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.234457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.401653 (E_RNA) where: Base-Base interactions energy: -311.386 where: short stacking energy: -139.938 Base-Backbone interact. energy: -0.060 local terms energy: -145.955206 where: bonds (distance) C4'-P energy: -30.166 bonds (distance) P-C4' energy: -24.014 flat angles C4'-P-C4' energy: -30.674 flat angles P-C4'-P energy: -19.965 tors. eta vs tors. theta energy: -41.136 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: 88 Temperature: 1.150000 Total energy: -432.335716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.335716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.354479 (E_RNA) where: Base-Base interactions energy: -299.241 where: short stacking energy: -131.765 Base-Backbone interact. energy: 0.668 local terms energy: -133.781311 where: bonds (distance) C4'-P energy: -21.854 bonds (distance) P-C4' energy: -27.530 flat angles C4'-P-C4' energy: -27.163 flat angles P-C4'-P energy: -18.423 tors. eta vs tors. theta energy: -38.812 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -355.200010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.200010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.336697 (E_RNA) where: Base-Base interactions energy: -231.230 where: short stacking energy: -113.806 Base-Backbone interact. energy: -0.370 local terms energy: -123.736800 where: bonds (distance) C4'-P energy: -29.354 bonds (distance) P-C4' energy: -23.819 flat angles C4'-P-C4' energy: -24.465 flat angles P-C4'-P energy: -18.335 tors. eta vs tors. theta energy: -27.763 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: 88 Temperature: 1.250000 Total energy: -354.740649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.740649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.955166 (E_RNA) where: Base-Base interactions energy: -235.299 where: short stacking energy: -106.577 Base-Backbone interact. energy: -0.374 local terms energy: -119.282269 where: bonds (distance) C4'-P energy: -17.829 bonds (distance) P-C4' energy: -24.733 flat angles C4'-P-C4' energy: -25.819 flat angles P-C4'-P energy: -24.321 tors. eta vs tors. theta energy: -26.580 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: 88 Temperature: 1.300000 Total energy: -289.006308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.006308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.093773 (E_RNA) where: Base-Base interactions energy: -189.116 where: short stacking energy: -88.825 Base-Backbone interact. energy: -0.246 local terms energy: -99.731875 where: bonds (distance) C4'-P energy: -18.715 bonds (distance) P-C4' energy: -20.194 flat angles C4'-P-C4' energy: -28.521 flat angles P-C4'-P energy: -13.191 tors. eta vs tors. theta energy: -19.112 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: 1 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -293.211694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.211694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.239397 (E_RNA) where: Base-Base interactions energy: -185.039 where: short stacking energy: -89.852 Base-Backbone interact. energy: -1.188 local terms energy: -107.012502 where: bonds (distance) C4'-P energy: -17.298 bonds (distance) P-C4' energy: -23.308 flat angles C4'-P-C4' energy: -21.318 flat angles P-C4'-P energy: -18.372 tors. eta vs tors. theta energy: -26.716 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: 89 Temperature: 0.900000 Total energy: -488.177297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.177297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.177297 (E_RNA) where: Base-Base interactions energy: -332.369 where: short stacking energy: -148.732 Base-Backbone interact. energy: -0.631 local terms energy: -155.176800 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -30.303 flat angles C4'-P-C4' energy: -31.014 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: -46.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -480.516572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.516572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.578633 (E_RNA) where: Base-Base interactions energy: -328.787 where: short stacking energy: -150.886 Base-Backbone interact. energy: -0.291 local terms energy: -151.501492 where: bonds (distance) C4'-P energy: -26.473 bonds (distance) P-C4' energy: -25.498 flat angles C4'-P-C4' energy: -31.642 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -46.887 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -474.979626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.979626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.182376 (E_RNA) where: Base-Base interactions energy: -325.922 where: short stacking energy: -156.495 Base-Backbone interact. energy: -0.564 local terms energy: -148.695700 where: bonds (distance) C4'-P energy: -23.826 bonds (distance) P-C4' energy: -24.309 flat angles C4'-P-C4' energy: -32.039 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: -46.470 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: 10 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -468.088933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.088933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.138794 (E_RNA) where: Base-Base interactions energy: -313.943 where: short stacking energy: -143.868 Base-Backbone interact. energy: -0.304 local terms energy: -153.891800 where: bonds (distance) C4'-P energy: -26.361 bonds (distance) P-C4' energy: -32.595 flat angles C4'-P-C4' energy: -30.771 flat angles P-C4'-P energy: -20.605 tors. eta vs tors. theta energy: -43.561 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: 8 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -461.125925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.125925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.151738 (E_RNA) where: Base-Base interactions energy: -320.071 where: short stacking energy: -147.341 Base-Backbone interact. energy: -0.077 local terms energy: -141.004126 where: bonds (distance) C4'-P energy: -23.549 bonds (distance) P-C4' energy: -24.563 flat angles C4'-P-C4' energy: -29.751 flat angles P-C4'-P energy: -20.666 tors. eta vs tors. theta energy: -42.475 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -407.713631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.713631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.803047 (E_RNA) where: Base-Base interactions energy: -278.787 where: short stacking energy: -124.506 Base-Backbone interact. energy: 0.011 local terms energy: -129.027147 where: bonds (distance) C4'-P energy: -20.660 bonds (distance) P-C4' energy: -25.001 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -30.983 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: 9 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -339.655433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.655433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.655433 (E_RNA) where: Base-Base interactions energy: -231.759 where: short stacking energy: -107.426 Base-Backbone interact. energy: -0.063 local terms energy: -107.833805 where: bonds (distance) C4'-P energy: -21.204 bonds (distance) P-C4' energy: -27.278 flat angles C4'-P-C4' energy: -22.357 flat angles P-C4'-P energy: -13.618 tors. eta vs tors. theta energy: -23.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -326.903232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.903232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.146660 (E_RNA) where: Base-Base interactions energy: -222.301 where: short stacking energy: -103.179 Base-Backbone interact. energy: -0.445 local terms energy: -104.399726 where: bonds (distance) C4'-P energy: -18.408 bonds (distance) P-C4' energy: -17.038 flat angles C4'-P-C4' energy: -28.940 flat angles P-C4'-P energy: -17.186 tors. eta vs tors. theta energy: -22.829 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -281.200704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.200704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.217084 (E_RNA) where: Base-Base interactions energy: -181.379 where: short stacking energy: -86.900 Base-Backbone interact. energy: -0.371 local terms energy: -99.467601 where: bonds (distance) C4'-P energy: -27.955 bonds (distance) P-C4' energy: -15.812 flat angles C4'-P-C4' energy: -25.340 flat angles P-C4'-P energy: -15.573 tors. eta vs tors. theta energy: -14.789 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -291.889780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.889780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.929193 (E_RNA) where: Base-Base interactions energy: -194.829 where: short stacking energy: -83.727 Base-Backbone interact. energy: -0.127 local terms energy: -96.973789 where: bonds (distance) C4'-P energy: -26.593 bonds (distance) P-C4' energy: -18.621 flat angles C4'-P-C4' energy: -24.533 flat angles P-C4'-P energy: -16.098 tors. eta vs tors. theta energy: -11.129 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -487.204625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.204625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.214715 (E_RNA) where: Base-Base interactions energy: -337.210 where: short stacking energy: -152.885 Base-Backbone interact. energy: -0.418 local terms energy: -149.586528 where: bonds (distance) C4'-P energy: -28.332 bonds (distance) P-C4' energy: -26.481 flat angles C4'-P-C4' energy: -25.514 flat angles P-C4'-P energy: -24.950 tors. eta vs tors. theta energy: -44.310 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: 90 Temperature: 0.950000 Total energy: -484.185592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.185592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.228262 (E_RNA) where: Base-Base interactions energy: -335.397 where: short stacking energy: -154.049 Base-Backbone interact. energy: -1.213 local terms energy: -147.618396 where: bonds (distance) C4'-P energy: -22.212 bonds (distance) P-C4' energy: -29.791 flat angles C4'-P-C4' energy: -28.661 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: -45.844 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: 10 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -469.251382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.251382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.266439 (E_RNA) where: Base-Base interactions energy: -318.104 where: short stacking energy: -143.257 Base-Backbone interact. energy: -0.016 local terms energy: -151.146848 where: bonds (distance) C4'-P energy: -26.804 bonds (distance) P-C4' energy: -25.485 flat angles C4'-P-C4' energy: -33.268 flat angles P-C4'-P energy: -19.354 tors. eta vs tors. theta energy: -46.236 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: 90 Temperature: 1.050000 Total energy: -469.136823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.136823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.227147 (E_RNA) where: Base-Base interactions energy: -318.268 where: short stacking energy: -154.725 Base-Backbone interact. energy: -0.160 local terms energy: -150.799717 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -32.582 flat angles P-C4'-P energy: -23.344 tors. eta vs tors. theta energy: -44.695 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: 2 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -425.367492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.367492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.395035 (E_RNA) where: Base-Base interactions energy: -286.845 where: short stacking energy: -134.375 Base-Backbone interact. energy: -0.055 local terms energy: -138.494478 where: bonds (distance) C4'-P energy: -21.096 bonds (distance) P-C4' energy: -29.168 flat angles C4'-P-C4' energy: -25.033 flat angles P-C4'-P energy: -24.859 tors. eta vs tors. theta energy: -38.339 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -410.240830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.240830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.348303 (E_RNA) where: Base-Base interactions energy: -272.919 where: short stacking energy: -120.340 Base-Backbone interact. energy: -0.148 local terms energy: -137.280824 where: bonds (distance) C4'-P energy: -28.300 bonds (distance) P-C4' energy: -26.687 flat angles C4'-P-C4' energy: -27.799 flat angles P-C4'-P energy: -18.175 tors. eta vs tors. theta energy: -36.320 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: 5 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -356.133856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.133856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.268540 (E_RNA) where: Base-Base interactions energy: -240.694 where: short stacking energy: -95.841 Base-Backbone interact. energy: -0.199 local terms energy: -115.375944 where: bonds (distance) C4'-P energy: -27.430 bonds (distance) P-C4' energy: -23.025 flat angles C4'-P-C4' energy: -24.322 flat angles P-C4'-P energy: -14.584 tors. eta vs tors. theta energy: -26.016 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: 9 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -362.906643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.906643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.933223 (E_RNA) where: Base-Base interactions energy: -255.602 where: short stacking energy: -107.182 Base-Backbone interact. energy: -0.845 local terms energy: -106.486642 where: bonds (distance) C4'-P energy: -21.481 bonds (distance) P-C4' energy: -21.194 flat angles C4'-P-C4' energy: -23.664 flat angles P-C4'-P energy: -10.987 tors. eta vs tors. theta energy: -29.160 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -287.344941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.344941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.356494 (E_RNA) where: Base-Base interactions energy: -185.301 where: short stacking energy: -86.538 Base-Backbone interact. energy: -0.127 local terms energy: -101.928518 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -26.823 flat angles C4'-P-C4' energy: -27.817 flat angles P-C4'-P energy: -10.859 tors. eta vs tors. theta energy: -13.409 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -297.733367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.733367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.734250 (E_RNA) where: Base-Base interactions energy: -194.834 where: short stacking energy: -92.514 Base-Backbone interact. energy: 0.326 local terms energy: -103.226595 where: bonds (distance) C4'-P energy: -22.721 bonds (distance) P-C4' energy: -23.327 flat angles C4'-P-C4' energy: -21.907 flat angles P-C4'-P energy: -15.036 tors. eta vs tors. theta energy: -20.236 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -492.182916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.182916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.285776 (E_RNA) where: Base-Base interactions energy: -336.113 where: short stacking energy: -161.296 Base-Backbone interact. energy: -1.040 local terms energy: -155.131989 where: bonds (distance) C4'-P energy: -28.229 bonds (distance) P-C4' energy: -26.626 flat angles C4'-P-C4' energy: -32.180 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -45.938 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: 10 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -482.437787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.437787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.489787 (E_RNA) where: Base-Base interactions energy: -333.524 where: short stacking energy: -160.018 Base-Backbone interact. energy: -0.157 local terms energy: -148.808770 where: bonds (distance) C4'-P energy: -23.373 bonds (distance) P-C4' energy: -19.394 flat angles C4'-P-C4' energy: -34.331 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -48.047 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -484.959035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.959035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.963067 (E_RNA) where: Base-Base interactions energy: -331.232 where: short stacking energy: -150.686 Base-Backbone interact. energy: -0.861 local terms energy: -152.869588 where: bonds (distance) C4'-P energy: -23.204 bonds (distance) P-C4' energy: -29.141 flat angles C4'-P-C4' energy: -33.501 flat angles P-C4'-P energy: -19.960 tors. eta vs tors. theta energy: -47.064 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: 2 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -460.175207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.175207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.244872 (E_RNA) where: Base-Base interactions energy: -320.195 where: short stacking energy: -141.933 Base-Backbone interact. energy: -0.105 local terms energy: -139.944798 where: bonds (distance) C4'-P energy: -20.661 bonds (distance) P-C4' energy: -28.112 flat angles C4'-P-C4' energy: -28.547 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -40.461 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: 7 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -467.296294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.296294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.328107 (E_RNA) where: Base-Base interactions energy: -322.723 where: short stacking energy: -143.400 Base-Backbone interact. energy: -0.127 local terms energy: -144.478599 where: bonds (distance) C4'-P energy: -15.400 bonds (distance) P-C4' energy: -30.450 flat angles C4'-P-C4' energy: -33.155 flat angles P-C4'-P energy: -23.427 tors. eta vs tors. theta energy: -42.046 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -422.762446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.762446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.837513 (E_RNA) where: Base-Base interactions energy: -288.072 where: short stacking energy: -125.623 Base-Backbone interact. energy: -0.610 local terms energy: -134.155724 where: bonds (distance) C4'-P energy: -25.483 bonds (distance) P-C4' energy: -31.183 flat angles C4'-P-C4' energy: -25.308 flat angles P-C4'-P energy: -17.715 tors. eta vs tors. theta energy: -34.466 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: 5 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -405.911858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.911858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.991259 (E_RNA) where: Base-Base interactions energy: -268.792 where: short stacking energy: -120.178 Base-Backbone interact. energy: 0.691 local terms energy: -137.890771 where: bonds (distance) C4'-P energy: -24.853 bonds (distance) P-C4' energy: -28.614 flat angles C4'-P-C4' energy: -26.295 flat angles P-C4'-P energy: -18.331 tors. eta vs tors. theta energy: -39.797 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -342.172014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.172014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.322228 (E_RNA) where: Base-Base interactions energy: -228.904 where: short stacking energy: -110.904 Base-Backbone interact. energy: -0.171 local terms energy: -113.247154 where: bonds (distance) C4'-P energy: -25.290 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -21.704 flat angles P-C4'-P energy: -17.753 tors. eta vs tors. theta energy: -21.494 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: 1 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -284.333719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.333719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.385919 (E_RNA) where: Base-Base interactions energy: -184.030 where: short stacking energy: -83.557 Base-Backbone interact. energy: -0.088 local terms energy: -100.268679 where: bonds (distance) C4'-P energy: -20.748 bonds (distance) P-C4' energy: -31.213 flat angles C4'-P-C4' energy: -20.858 flat angles P-C4'-P energy: -13.146 tors. eta vs tors. theta energy: -14.303 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -288.778510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.778510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.345174 (E_RNA) where: Base-Base interactions energy: -180.002 where: short stacking energy: -87.595 Base-Backbone interact. energy: 0.928 local terms energy: -110.270988 where: bonds (distance) C4'-P energy: -27.367 bonds (distance) P-C4' energy: -27.900 flat angles C4'-P-C4' energy: -24.397 flat angles P-C4'-P energy: -11.279 tors. eta vs tors. theta energy: -19.327 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -489.535048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.535048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.588837 (E_RNA) where: Base-Base interactions energy: -331.334 where: short stacking energy: -148.332 Base-Backbone interact. energy: -0.026 local terms energy: -158.229177 where: bonds (distance) C4'-P energy: -28.502 bonds (distance) P-C4' energy: -27.203 flat angles C4'-P-C4' energy: -34.199 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -45.609 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: 10 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -485.948253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.948253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.181462 (E_RNA) where: Base-Base interactions energy: -341.872 where: short stacking energy: -155.472 Base-Backbone interact. energy: -0.014 local terms energy: -144.295030 where: bonds (distance) C4'-P energy: -22.837 bonds (distance) P-C4' energy: -26.225 flat angles C4'-P-C4' energy: -29.838 flat angles P-C4'-P energy: -22.547 tors. eta vs tors. theta energy: -42.848 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: 4 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -478.809626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.809626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.069769 (E_RNA) where: Base-Base interactions energy: -334.761 where: short stacking energy: -156.125 Base-Backbone interact. energy: -0.423 local terms energy: -143.885671 where: bonds (distance) C4'-P energy: -26.613 bonds (distance) P-C4' energy: -20.871 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -20.462 tors. eta vs tors. theta energy: -45.399 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -468.183476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.183476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.244909 (E_RNA) where: Base-Base interactions energy: -322.421 where: short stacking energy: -149.060 Base-Backbone interact. energy: -0.136 local terms energy: -145.688108 where: bonds (distance) C4'-P energy: -27.756 bonds (distance) P-C4' energy: -24.616 flat angles C4'-P-C4' energy: -29.135 flat angles P-C4'-P energy: -21.488 tors. eta vs tors. theta energy: -42.692 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: 7 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -465.477705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.477705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.477705 (E_RNA) where: Base-Base interactions energy: -316.521 where: short stacking energy: -141.377 Base-Backbone interact. energy: -0.709 local terms energy: -148.247931 where: bonds (distance) C4'-P energy: -28.635 bonds (distance) P-C4' energy: -27.302 flat angles C4'-P-C4' energy: -32.601 flat angles P-C4'-P energy: -16.681 tors. eta vs tors. theta energy: -43.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -440.388825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.388825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.390919 (E_RNA) where: Base-Base interactions energy: -309.729 where: short stacking energy: -135.691 Base-Backbone interact. energy: -0.031 local terms energy: -130.630854 where: bonds (distance) C4'-P energy: -22.296 bonds (distance) P-C4' energy: -21.869 flat angles C4'-P-C4' energy: -28.391 flat angles P-C4'-P energy: -16.045 tors. eta vs tors. theta energy: -42.030 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: 5 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -390.714601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.714601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.941299 (E_RNA) where: Base-Base interactions energy: -268.532 where: short stacking energy: -121.021 Base-Backbone interact. energy: 0.286 local terms energy: -122.695090 where: bonds (distance) C4'-P energy: -23.434 bonds (distance) P-C4' energy: -29.730 flat angles C4'-P-C4' energy: -22.141 flat angles P-C4'-P energy: -18.880 tors. eta vs tors. theta energy: -28.509 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -344.323181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.323181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.379902 (E_RNA) where: Base-Base interactions energy: -228.476 where: short stacking energy: -114.142 Base-Backbone interact. energy: -0.123 local terms energy: -115.780455 where: bonds (distance) C4'-P energy: -18.966 bonds (distance) P-C4' energy: -24.717 flat angles C4'-P-C4' energy: -29.262 flat angles P-C4'-P energy: -16.540 tors. eta vs tors. theta energy: -26.296 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: 6 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -303.590226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.590226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.016994 (E_RNA) where: Base-Base interactions energy: -202.572 where: short stacking energy: -92.344 Base-Backbone interact. energy: -0.571 local terms energy: -100.874545 where: bonds (distance) C4'-P energy: -20.794 bonds (distance) P-C4' energy: -21.599 flat angles C4'-P-C4' energy: -25.711 flat angles P-C4'-P energy: -13.903 tors. eta vs tors. theta energy: -18.868 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: 10, replica: 1 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -274.763970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.763970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.775828 (E_RNA) where: Base-Base interactions energy: -192.497 where: short stacking energy: -81.209 Base-Backbone interact. energy: 1.932 local terms energy: -84.210887 where: bonds (distance) C4'-P energy: -18.524 bonds (distance) P-C4' energy: -17.750 flat angles C4'-P-C4' energy: -25.585 flat angles P-C4'-P energy: -11.661 tors. eta vs tors. theta energy: -10.692 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -487.691395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.691395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.822343 (E_RNA) where: Base-Base interactions energy: -335.212 where: short stacking energy: -155.099 Base-Backbone interact. energy: -0.152 local terms energy: -152.458327 where: bonds (distance) C4'-P energy: -26.018 bonds (distance) P-C4' energy: -28.851 flat angles C4'-P-C4' energy: -34.523 flat angles P-C4'-P energy: -18.810 tors. eta vs tors. theta energy: -44.257 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: 4 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -479.332782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.332782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.699271 (E_RNA) where: Base-Base interactions energy: -334.756 where: short stacking energy: -155.321 Base-Backbone interact. energy: -0.046 local terms energy: -144.897746 where: bonds (distance) C4'-P energy: -29.553 bonds (distance) P-C4' energy: -23.093 flat angles C4'-P-C4' energy: -24.915 flat angles P-C4'-P energy: -21.189 tors. eta vs tors. theta energy: -46.147 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: 10 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -469.179905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.179905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.396277 (E_RNA) where: Base-Base interactions energy: -312.885 where: short stacking energy: -144.178 Base-Backbone interact. energy: -1.354 local terms energy: -155.156825 where: bonds (distance) C4'-P energy: -29.014 bonds (distance) P-C4' energy: -25.277 flat angles C4'-P-C4' energy: -32.489 flat angles P-C4'-P energy: -26.008 tors. eta vs tors. theta energy: -42.369 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -469.663928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.663928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.786683 (E_RNA) where: Base-Base interactions energy: -313.891 where: short stacking energy: -149.164 Base-Backbone interact. energy: -0.105 local terms energy: -155.791540 where: bonds (distance) C4'-P energy: -31.777 bonds (distance) P-C4' energy: -26.892 flat angles C4'-P-C4' energy: -33.964 flat angles P-C4'-P energy: -20.286 tors. eta vs tors. theta energy: -42.872 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: 2 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -458.027720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.027720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.090964 (E_RNA) where: Base-Base interactions energy: -322.005 where: short stacking energy: -144.894 Base-Backbone interact. energy: 0.094 local terms energy: -136.179848 where: bonds (distance) C4'-P energy: -19.945 bonds (distance) P-C4' energy: -25.825 flat angles C4'-P-C4' energy: -25.721 flat angles P-C4'-P energy: -19.881 tors. eta vs tors. theta energy: -44.808 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: 8 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -446.568134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.568134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.772244 (E_RNA) where: Base-Base interactions energy: -318.055 where: short stacking energy: -141.109 Base-Backbone interact. energy: -0.436 local terms energy: -128.281145 where: bonds (distance) C4'-P energy: -23.831 bonds (distance) P-C4' energy: -27.282 flat angles C4'-P-C4' energy: -24.809 flat angles P-C4'-P energy: -12.279 tors. eta vs tors. theta energy: -40.081 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: 5 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -401.513480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.513480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.554421 (E_RNA) where: Base-Base interactions energy: -276.776 where: short stacking energy: -130.371 Base-Backbone interact. energy: -0.719 local terms energy: -124.059162 where: bonds (distance) C4'-P energy: -27.011 bonds (distance) P-C4' energy: -25.310 flat angles C4'-P-C4' energy: -27.138 flat angles P-C4'-P energy: -13.489 tors. eta vs tors. theta energy: -31.112 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -306.371562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.371562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.555565 (E_RNA) where: Base-Base interactions energy: -216.892 where: short stacking energy: -97.674 Base-Backbone interact. energy: -0.168 local terms energy: -89.495732 where: bonds (distance) C4'-P energy: -23.446 bonds (distance) P-C4' energy: -11.797 flat angles C4'-P-C4' energy: -24.096 flat angles P-C4'-P energy: -12.112 tors. eta vs tors. theta energy: -18.045 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: 6 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -275.155188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.155188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.171135 (E_RNA) where: Base-Base interactions energy: -172.268 where: short stacking energy: -77.684 Base-Backbone interact. energy: -0.457 local terms energy: -102.445782 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -23.712 flat angles C4'-P-C4' energy: -26.474 flat angles P-C4'-P energy: -15.474 tors. eta vs tors. theta energy: -13.566 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -274.005527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.005527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.126883 (E_RNA) where: Base-Base interactions energy: -171.875 where: short stacking energy: -78.734 Base-Backbone interact. energy: -0.694 local terms energy: -101.557317 where: bonds (distance) C4'-P energy: -23.104 bonds (distance) P-C4' energy: -30.574 flat angles C4'-P-C4' energy: -26.106 flat angles P-C4'-P energy: -8.533 tors. eta vs tors. theta energy: -13.240 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: 3 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -502.639674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.639674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.677724 (E_RNA) where: Base-Base interactions energy: -345.025 where: short stacking energy: -163.281 Base-Backbone interact. energy: -0.960 local terms energy: -156.692415 where: bonds (distance) C4'-P energy: -31.197 bonds (distance) P-C4' energy: -29.360 flat angles C4'-P-C4' energy: -28.527 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -44.649 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: 94 Temperature: 0.950000 Total energy: -478.460788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.460788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.485621 (E_RNA) where: Base-Base interactions energy: -324.445 where: short stacking energy: -151.155 Base-Backbone interact. energy: -0.163 local terms energy: -153.877674 where: bonds (distance) C4'-P energy: -26.461 bonds (distance) P-C4' energy: -26.214 flat angles C4'-P-C4' energy: -31.795 flat angles P-C4'-P energy: -22.399 tors. eta vs tors. theta energy: -47.008 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: 94 Temperature: 1.000000 Total energy: -465.672098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.672098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.718807 (E_RNA) where: Base-Base interactions energy: -317.698 where: short stacking energy: -142.115 Base-Backbone interact. energy: -0.164 local terms energy: -147.856910 where: bonds (distance) C4'-P energy: -26.613 bonds (distance) P-C4' energy: -30.011 flat angles C4'-P-C4' energy: -25.247 flat angles P-C4'-P energy: -22.906 tors. eta vs tors. theta energy: -43.081 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: 7 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -469.857287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.857287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.047409 (E_RNA) where: Base-Base interactions energy: -315.966 where: short stacking energy: -146.275 Base-Backbone interact. energy: -0.290 local terms energy: -153.790947 where: bonds (distance) C4'-P energy: -26.726 bonds (distance) P-C4' energy: -31.980 flat angles C4'-P-C4' energy: -28.382 flat angles P-C4'-P energy: -19.691 tors. eta vs tors. theta energy: -47.011 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: 8 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -414.581789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.581789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.855701 (E_RNA) where: Base-Base interactions energy: -279.885 where: short stacking energy: -123.366 Base-Backbone interact. energy: -0.133 local terms energy: -134.837465 where: bonds (distance) C4'-P energy: -26.561 bonds (distance) P-C4' energy: -26.078 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -16.517 tors. eta vs tors. theta energy: -35.028 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -438.177903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.177903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.204947 (E_RNA) where: Base-Base interactions energy: -302.933 where: short stacking energy: -139.576 Base-Backbone interact. energy: -0.002 local terms energy: -135.269966 where: bonds (distance) C4'-P energy: -20.369 bonds (distance) P-C4' energy: -25.640 flat angles C4'-P-C4' energy: -27.378 flat angles P-C4'-P energy: -20.523 tors. eta vs tors. theta energy: -41.359 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -357.669537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.669537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.831722 (E_RNA) where: Base-Base interactions energy: -242.815 where: short stacking energy: -107.441 Base-Backbone interact. energy: -0.366 local terms energy: -114.650109 where: bonds (distance) C4'-P energy: -18.549 bonds (distance) P-C4' energy: -26.378 flat angles C4'-P-C4' energy: -27.265 flat angles P-C4'-P energy: -9.270 tors. eta vs tors. theta energy: -33.189 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -291.060003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.060003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.182959 (E_RNA) where: Base-Base interactions energy: -183.878 where: short stacking energy: -75.834 Base-Backbone interact. energy: -0.261 local terms energy: -107.043644 where: bonds (distance) C4'-P energy: -23.700 bonds (distance) P-C4' energy: -29.521 flat angles C4'-P-C4' energy: -18.504 flat angles P-C4'-P energy: -17.581 tors. eta vs tors. theta energy: -17.738 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -258.542159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.542159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.938248 (E_RNA) where: Base-Base interactions energy: -165.870 where: short stacking energy: -70.894 Base-Backbone interact. energy: 2.044 local terms energy: -95.112226 where: bonds (distance) C4'-P energy: -17.856 bonds (distance) P-C4' energy: -28.925 flat angles C4'-P-C4' energy: -23.491 flat angles P-C4'-P energy: -15.566 tors. eta vs tors. theta energy: -9.274 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -286.315838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.315838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.552814 (E_RNA) where: Base-Base interactions energy: -187.839 where: short stacking energy: -82.565 Base-Backbone interact. energy: -0.662 local terms energy: -98.052263 where: bonds (distance) C4'-P energy: -17.896 bonds (distance) P-C4' energy: -29.805 flat angles C4'-P-C4' energy: -19.763 flat angles P-C4'-P energy: -15.097 tors. eta vs tors. theta energy: -15.491 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: 3 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -489.436598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.436598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.487433 (E_RNA) where: Base-Base interactions energy: -332.635 where: short stacking energy: -160.312 Base-Backbone interact. energy: -0.007 local terms energy: -156.844964 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -29.045 flat angles C4'-P-C4' energy: -31.446 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -47.746 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: 10 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -479.000343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.000343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.000343 (E_RNA) where: Base-Base interactions energy: -328.819 where: short stacking energy: -158.520 Base-Backbone interact. energy: 0.321 local terms energy: -150.503035 where: bonds (distance) C4'-P energy: -18.803 bonds (distance) P-C4' energy: -31.423 flat angles C4'-P-C4' energy: -30.609 flat angles P-C4'-P energy: -25.275 tors. eta vs tors. theta energy: -44.392 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: 4 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -477.060564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.060564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.134937 (E_RNA) where: Base-Base interactions energy: -326.426 where: short stacking energy: -155.242 Base-Backbone interact. energy: -0.003 local terms energy: -150.706381 where: bonds (distance) C4'-P energy: -24.721 bonds (distance) P-C4' energy: -25.519 flat angles C4'-P-C4' energy: -31.735 flat angles P-C4'-P energy: -23.353 tors. eta vs tors. theta energy: -45.377 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -421.689893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.689893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.762545 (E_RNA) where: Base-Base interactions energy: -296.853 where: short stacking energy: -134.366 Base-Backbone interact. energy: -0.008 local terms energy: -124.901763 where: bonds (distance) C4'-P energy: -19.571 bonds (distance) P-C4' energy: -25.842 flat angles C4'-P-C4' energy: -24.981 flat angles P-C4'-P energy: -19.879 tors. eta vs tors. theta energy: -34.630 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: 95 Temperature: 1.100000 Total energy: -461.286321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.286321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.526688 (E_RNA) where: Base-Base interactions energy: -318.748 where: short stacking energy: -147.028 Base-Backbone interact. energy: -0.292 local terms energy: -142.486326 where: bonds (distance) C4'-P energy: -29.579 bonds (distance) P-C4' energy: -26.613 flat angles C4'-P-C4' energy: -28.907 flat angles P-C4'-P energy: -15.059 tors. eta vs tors. theta energy: -42.328 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: 6, replica: 5 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -357.718585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.718585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.941021 (E_RNA) where: Base-Base interactions energy: -242.465 where: short stacking energy: -107.209 Base-Backbone interact. energy: -0.389 local terms energy: -115.087470 where: bonds (distance) C4'-P energy: -21.576 bonds (distance) P-C4' energy: -26.269 flat angles C4'-P-C4' energy: -26.393 flat angles P-C4'-P energy: -17.930 tors. eta vs tors. theta energy: -22.920 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: 2 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -418.180581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.180581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.287375 (E_RNA) where: Base-Base interactions energy: -288.450 where: short stacking energy: -129.231 Base-Backbone interact. energy: -0.133 local terms energy: -129.703975 where: bonds (distance) C4'-P energy: -24.940 bonds (distance) P-C4' energy: -21.112 flat angles C4'-P-C4' energy: -29.864 flat angles P-C4'-P energy: -13.163 tors. eta vs tors. theta energy: -40.625 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: 95 Temperature: 1.250000 Total energy: -298.426279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.426279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.448234 (E_RNA) where: Base-Base interactions energy: -190.169 where: short stacking energy: -87.263 Base-Backbone interact. energy: -0.337 local terms energy: -107.941834 where: bonds (distance) C4'-P energy: -24.147 bonds (distance) P-C4' energy: -21.733 flat angles C4'-P-C4' energy: -20.968 flat angles P-C4'-P energy: -17.977 tors. eta vs tors. theta energy: -23.117 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -292.136950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.136950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.214170 (E_RNA) where: Base-Base interactions energy: -183.167 where: short stacking energy: -81.566 Base-Backbone interact. energy: -0.284 local terms energy: -108.762320 where: bonds (distance) C4'-P energy: -26.742 bonds (distance) P-C4' energy: -29.380 flat angles C4'-P-C4' energy: -19.883 flat angles P-C4'-P energy: -19.341 tors. eta vs tors. theta energy: -13.416 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: 1 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -271.305243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.305243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.352976 (E_RNA) where: Base-Base interactions energy: -171.059 where: short stacking energy: -79.773 Base-Backbone interact. energy: -0.764 local terms energy: -99.529987 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -18.330 flat angles P-C4'-P energy: -13.346 tors. eta vs tors. theta energy: -16.034 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: 3 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -483.771253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.771253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.900037 (E_RNA) where: Base-Base interactions energy: -335.177 where: short stacking energy: -159.314 Base-Backbone interact. energy: -0.001 local terms energy: -148.722943 where: bonds (distance) C4'-P energy: -26.369 bonds (distance) P-C4' energy: -29.401 flat angles C4'-P-C4' energy: -28.161 flat angles P-C4'-P energy: -19.686 tors. eta vs tors. theta energy: -45.107 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: 10 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -489.293144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.293144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.372239 (E_RNA) where: Base-Base interactions energy: -334.064 where: short stacking energy: -156.504 Base-Backbone interact. energy: 0.183 local terms energy: -155.491521 where: bonds (distance) C4'-P energy: -28.327 bonds (distance) P-C4' energy: -23.182 flat angles C4'-P-C4' energy: -31.628 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -49.227 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: 3, replica: 4 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -479.963681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.963681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.963681 (E_RNA) where: Base-Base interactions energy: -327.117 where: short stacking energy: -154.806 Base-Backbone interact. energy: -0.005 local terms energy: -152.841750 where: bonds (distance) C4'-P energy: -28.850 bonds (distance) P-C4' energy: -25.171 flat angles C4'-P-C4' energy: -32.990 flat angles P-C4'-P energy: -18.470 tors. eta vs tors. theta energy: -47.360 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: 4, replica: 8 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -428.395737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.395737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.812089 (E_RNA) where: Base-Base interactions energy: -286.804 where: short stacking energy: -133.190 Base-Backbone interact. energy: -0.198 local terms energy: -141.809915 where: bonds (distance) C4'-P energy: -26.349 bonds (distance) P-C4' energy: -23.239 flat angles C4'-P-C4' energy: -33.453 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -37.350 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -446.215655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.215655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.637048 (E_RNA) where: Base-Base interactions energy: -306.996 where: short stacking energy: -143.894 Base-Backbone interact. energy: 0.815 local terms energy: -140.455952 where: bonds (distance) C4'-P energy: -23.666 bonds (distance) P-C4' energy: -28.377 flat angles C4'-P-C4' energy: -29.519 flat angles P-C4'-P energy: -19.044 tors. eta vs tors. theta energy: -39.850 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: 6, replica: 5 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -431.127692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.127692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.153473 (E_RNA) where: Base-Base interactions energy: -300.856 where: short stacking energy: -134.146 Base-Backbone interact. energy: -0.759 local terms energy: -129.537992 where: bonds (distance) C4'-P energy: -17.936 bonds (distance) P-C4' energy: -29.432 flat angles C4'-P-C4' energy: -26.036 flat angles P-C4'-P energy: -17.261 tors. eta vs tors. theta energy: -38.872 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -433.605713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.605713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.821216 (E_RNA) where: Base-Base interactions energy: -297.410 where: short stacking energy: -139.722 Base-Backbone interact. energy: -0.243 local terms energy: -136.168213 where: bonds (distance) C4'-P energy: -25.285 bonds (distance) P-C4' energy: -22.636 flat angles C4'-P-C4' energy: -28.465 flat angles P-C4'-P energy: -18.481 tors. eta vs tors. theta energy: -41.301 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: 96 Temperature: 1.250000 Total energy: -299.003842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.003842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.073433 (E_RNA) where: Base-Base interactions energy: -195.148 where: short stacking energy: -80.483 Base-Backbone interact. energy: 0.759 local terms energy: -104.684420 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -24.189 flat angles C4'-P-C4' energy: -21.554 flat angles P-C4'-P energy: -25.081 tors. eta vs tors. theta energy: -12.061 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: 9 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -306.044574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.044574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.067430 (E_RNA) where: Base-Base interactions energy: -202.448 where: short stacking energy: -90.796 Base-Backbone interact. energy: -0.111 local terms energy: -103.508049 where: bonds (distance) C4'-P energy: -28.391 bonds (distance) P-C4' energy: -24.728 flat angles C4'-P-C4' energy: -18.052 flat angles P-C4'-P energy: -10.568 tors. eta vs tors. theta energy: -21.770 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -285.972338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.972338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.148013 (E_RNA) where: Base-Base interactions energy: -189.309 where: short stacking energy: -79.584 Base-Backbone interact. energy: 0.585 local terms energy: -97.423706 where: bonds (distance) C4'-P energy: -14.224 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -24.160 flat angles P-C4'-P energy: -19.402 tors. eta vs tors. theta energy: -11.763 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: 3 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -486.586767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.586767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.616241 (E_RNA) where: Base-Base interactions energy: -327.889 where: short stacking energy: -148.449 Base-Backbone interact. energy: -0.005 local terms energy: -158.722364 where: bonds (distance) C4'-P energy: -27.269 bonds (distance) P-C4' energy: -31.297 flat angles C4'-P-C4' energy: -33.838 flat angles P-C4'-P energy: -23.167 tors. eta vs tors. theta energy: -43.151 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -481.714024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.714024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.714024 (E_RNA) where: Base-Base interactions energy: -332.401 where: short stacking energy: -144.395 Base-Backbone interact. energy: -0.340 local terms energy: -148.972416 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -24.403 flat angles C4'-P-C4' energy: -34.450 flat angles P-C4'-P energy: -21.193 tors. eta vs tors. theta energy: -43.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -462.919725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.919725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.983530 (E_RNA) where: Base-Base interactions energy: -318.019 where: short stacking energy: -152.409 Base-Backbone interact. energy: 0.304 local terms energy: -145.268946 where: bonds (distance) C4'-P energy: -22.388 bonds (distance) P-C4' energy: -22.229 flat angles C4'-P-C4' energy: -34.521 flat angles P-C4'-P energy: -20.984 tors. eta vs tors. theta energy: -45.147 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: 7 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -461.852448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.852448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.871123 (E_RNA) where: Base-Base interactions energy: -322.207 where: short stacking energy: -151.260 Base-Backbone interact. energy: -0.491 local terms energy: -139.173211 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -26.219 flat angles C4'-P-C4' energy: -26.545 flat angles P-C4'-P energy: -19.971 tors. eta vs tors. theta energy: -42.403 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -420.080183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.080183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.130078 (E_RNA) where: Base-Base interactions energy: -294.849 where: short stacking energy: -140.899 Base-Backbone interact. energy: -0.142 local terms energy: -125.139567 where: bonds (distance) C4'-P energy: -22.980 bonds (distance) P-C4' energy: -19.834 flat angles C4'-P-C4' energy: -24.282 flat angles P-C4'-P energy: -17.429 tors. eta vs tors. theta energy: -40.614 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: 5 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -445.366529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.366529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.465147 (E_RNA) where: Base-Base interactions energy: -311.877 where: short stacking energy: -146.500 Base-Backbone interact. energy: -0.056 local terms energy: -133.531825 where: bonds (distance) C4'-P energy: -19.059 bonds (distance) P-C4' energy: -19.564 flat angles C4'-P-C4' energy: -27.798 flat angles P-C4'-P energy: -21.474 tors. eta vs tors. theta energy: -45.637 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: 2 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -386.200659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.200659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.450264 (E_RNA) where: Base-Base interactions energy: -262.359 where: short stacking energy: -118.262 Base-Backbone interact. energy: -0.761 local terms energy: -123.329897 where: bonds (distance) C4'-P energy: -22.304 bonds (distance) P-C4' energy: -20.333 flat angles C4'-P-C4' energy: -26.741 flat angles P-C4'-P energy: -18.190 tors. eta vs tors. theta energy: -35.763 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: 9 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -330.603435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.603435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.858915 (E_RNA) where: Base-Base interactions energy: -219.946 where: short stacking energy: -102.043 Base-Backbone interact. energy: -0.614 local terms energy: -110.298857 where: bonds (distance) C4'-P energy: -24.104 bonds (distance) P-C4' energy: -18.463 flat angles C4'-P-C4' energy: -23.263 flat angles P-C4'-P energy: -20.425 tors. eta vs tors. theta energy: -24.043 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: 6 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -307.704461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.704461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.755023 (E_RNA) where: Base-Base interactions energy: -203.103 where: short stacking energy: -92.945 Base-Backbone interact. energy: -0.538 local terms energy: -104.114334 where: bonds (distance) C4'-P energy: -18.520 bonds (distance) P-C4' energy: -25.462 flat angles C4'-P-C4' energy: -22.790 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -16.908 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -284.730945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.730945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.914519 (E_RNA) where: Base-Base interactions energy: -181.852 where: short stacking energy: -86.017 Base-Backbone interact. energy: -0.518 local terms energy: -102.545008 where: bonds (distance) C4'-P energy: -22.986 bonds (distance) P-C4' energy: -28.012 flat angles C4'-P-C4' energy: -20.472 flat angles P-C4'-P energy: -10.705 tors. eta vs tors. theta energy: -20.370 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: 3 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -488.798478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.798478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.898850 (E_RNA) where: Base-Base interactions energy: -339.424 where: short stacking energy: -155.529 Base-Backbone interact. energy: -0.089 local terms energy: -149.385856 where: bonds (distance) C4'-P energy: -29.721 bonds (distance) P-C4' energy: -25.954 flat angles C4'-P-C4' energy: -31.574 flat angles P-C4'-P energy: -16.627 tors. eta vs tors. theta energy: -45.509 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: 10 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -465.803526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.803526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.902928 (E_RNA) where: Base-Base interactions energy: -321.337 where: short stacking energy: -143.070 Base-Backbone interact. energy: -0.340 local terms energy: -144.225672 where: bonds (distance) C4'-P energy: -27.917 bonds (distance) P-C4' energy: -29.592 flat angles C4'-P-C4' energy: -27.736 flat angles P-C4'-P energy: -18.513 tors. eta vs tors. theta energy: -40.467 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: 4 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -473.397493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.397493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.449716 (E_RNA) where: Base-Base interactions energy: -323.823 where: short stacking energy: -147.293 Base-Backbone interact. energy: -0.001 local terms energy: -149.626434 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -33.139 flat angles C4'-P-C4' energy: -27.274 flat angles P-C4'-P energy: -19.429 tors. eta vs tors. theta energy: -42.171 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -468.191774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.191774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.299744 (E_RNA) where: Base-Base interactions energy: -319.202 where: short stacking energy: -147.856 Base-Backbone interact. energy: -0.082 local terms energy: -149.015610 where: bonds (distance) C4'-P energy: -23.922 bonds (distance) P-C4' energy: -26.535 flat angles C4'-P-C4' energy: -30.752 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -45.060 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: 5 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -463.184239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.184239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.198542 (E_RNA) where: Base-Base interactions energy: -317.201 where: short stacking energy: -146.948 Base-Backbone interact. energy: -0.399 local terms energy: -145.598460 where: bonds (distance) C4'-P energy: -22.164 bonds (distance) P-C4' energy: -24.344 flat angles C4'-P-C4' energy: -28.817 flat angles P-C4'-P energy: -23.934 tors. eta vs tors. theta energy: -46.340 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -408.493139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.493139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.681435 (E_RNA) where: Base-Base interactions energy: -286.030 where: short stacking energy: -128.654 Base-Backbone interact. energy: -0.180 local terms energy: -122.471533 where: bonds (distance) C4'-P energy: -18.546 bonds (distance) P-C4' energy: -23.854 flat angles C4'-P-C4' energy: -27.034 flat angles P-C4'-P energy: -16.571 tors. eta vs tors. theta energy: -36.467 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: 2 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -396.904723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.904723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.967656 (E_RNA) where: Base-Base interactions energy: -272.472 where: short stacking energy: -124.681 Base-Backbone interact. energy: -0.157 local terms energy: -124.337694 where: bonds (distance) C4'-P energy: -23.405 bonds (distance) P-C4' energy: -26.003 flat angles C4'-P-C4' energy: -27.478 flat angles P-C4'-P energy: -15.877 tors. eta vs tors. theta energy: -31.575 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: 9 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -346.668933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.668933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.807151 (E_RNA) where: Base-Base interactions energy: -234.488 where: short stacking energy: -97.970 Base-Backbone interact. energy: -0.352 local terms energy: -111.967330 where: bonds (distance) C4'-P energy: -24.817 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -24.234 flat angles P-C4'-P energy: -9.502 tors. eta vs tors. theta energy: -25.835 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: 1 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -283.229697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.229697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.229697 (E_RNA) where: Base-Base interactions energy: -189.229 where: short stacking energy: -80.845 Base-Backbone interact. energy: -0.425 local terms energy: -93.575245 where: bonds (distance) C4'-P energy: -20.885 bonds (distance) P-C4' energy: -17.067 flat angles C4'-P-C4' energy: -23.867 flat angles P-C4'-P energy: -14.803 tors. eta vs tors. theta energy: -16.953 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: 10, replica: 6 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -269.594889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.594889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.780437 (E_RNA) where: Base-Base interactions energy: -174.819 where: short stacking energy: -82.967 Base-Backbone interact. energy: -0.407 local terms energy: -94.554097 where: bonds (distance) C4'-P energy: -20.102 bonds (distance) P-C4' energy: -21.623 flat angles C4'-P-C4' energy: -22.896 flat angles P-C4'-P energy: -15.609 tors. eta vs tors. theta energy: -14.324 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -491.403100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.403100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.421417 (E_RNA) where: Base-Base interactions energy: -329.709 where: short stacking energy: -156.786 Base-Backbone interact. energy: -0.002 local terms energy: -161.710670 where: bonds (distance) C4'-P energy: -28.240 bonds (distance) P-C4' energy: -30.298 flat angles C4'-P-C4' energy: -32.049 flat angles P-C4'-P energy: -24.210 tors. eta vs tors. theta energy: -46.914 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: 4 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -480.096358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.096358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.108813 (E_RNA) where: Base-Base interactions energy: -324.214 where: short stacking energy: -153.883 Base-Backbone interact. energy: -0.146 local terms energy: -155.749177 where: bonds (distance) C4'-P energy: -30.307 bonds (distance) P-C4' energy: -25.711 flat angles C4'-P-C4' energy: -30.318 flat angles P-C4'-P energy: -21.149 tors. eta vs tors. theta energy: -48.264 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: 99 Temperature: 1.000000 Total energy: -473.434744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.434744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.453829 (E_RNA) where: Base-Base interactions energy: -328.329 where: short stacking energy: -152.560 Base-Backbone interact. energy: -0.014 local terms energy: -145.110517 where: bonds (distance) C4'-P energy: -23.848 bonds (distance) P-C4' energy: -27.268 flat angles C4'-P-C4' energy: -30.063 flat angles P-C4'-P energy: -17.538 tors. eta vs tors. theta energy: -46.394 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: 99 Temperature: 1.050000 Total energy: -442.154048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.154048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.154048 (E_RNA) where: Base-Base interactions energy: -305.074 where: short stacking energy: -142.133 Base-Backbone interact. energy: -0.107 local terms energy: -136.972472 where: bonds (distance) C4'-P energy: -24.601 bonds (distance) P-C4' energy: -28.804 flat angles C4'-P-C4' energy: -26.008 flat angles P-C4'-P energy: -14.308 tors. eta vs tors. theta energy: -43.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -471.932897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.932897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.954774 (E_RNA) where: Base-Base interactions energy: -331.825 where: short stacking energy: -154.932 Base-Backbone interact. energy: -0.281 local terms energy: -139.849266 where: bonds (distance) C4'-P energy: -28.991 bonds (distance) P-C4' energy: -21.866 flat angles C4'-P-C4' energy: -27.221 flat angles P-C4'-P energy: -17.731 tors. eta vs tors. theta energy: -44.041 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -398.006259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.006259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.249937 (E_RNA) where: Base-Base interactions energy: -259.952 where: short stacking energy: -112.196 Base-Backbone interact. energy: -0.099 local terms energy: -138.198991 where: bonds (distance) C4'-P energy: -21.696 bonds (distance) P-C4' energy: -30.106 flat angles C4'-P-C4' energy: -28.745 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -36.908 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: 99 Temperature: 1.200000 Total energy: -416.947562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.947562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.121847 (E_RNA) where: Base-Base interactions energy: -285.813 where: short stacking energy: -133.616 Base-Backbone interact. energy: -0.026 local terms energy: -131.282455 where: bonds (distance) C4'-P energy: -19.312 bonds (distance) P-C4' energy: -28.233 flat angles C4'-P-C4' energy: -29.946 flat angles P-C4'-P energy: -14.224 tors. eta vs tors. theta energy: -39.566 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: 8, replica: 9 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -306.703474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.703474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.779885 (E_RNA) where: Base-Base interactions energy: -205.898 where: short stacking energy: -77.464 Base-Backbone interact. energy: -0.660 local terms energy: -100.221315 where: bonds (distance) C4'-P energy: -25.078 bonds (distance) P-C4' energy: -16.974 flat angles C4'-P-C4' energy: -28.860 flat angles P-C4'-P energy: -17.018 tors. eta vs tors. theta energy: -12.291 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: 1 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -277.880435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.880435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.193036 (E_RNA) where: Base-Base interactions energy: -179.908 where: short stacking energy: -72.873 Base-Backbone interact. energy: -0.416 local terms energy: -97.869328 where: bonds (distance) C4'-P energy: -26.172 bonds (distance) P-C4' energy: -26.818 flat angles C4'-P-C4' energy: -21.635 flat angles P-C4'-P energy: -11.130 tors. eta vs tors. theta energy: -12.115 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: 10, replica: 6 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -274.296298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.296298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.296298 (E_RNA) where: Base-Base interactions energy: -177.820 where: short stacking energy: -79.080 Base-Backbone interact. energy: -0.231 local terms energy: -96.245901 where: bonds (distance) C4'-P energy: -22.506 bonds (distance) P-C4' energy: -24.243 flat angles C4'-P-C4' energy: -19.438 flat angles P-C4'-P energy: -11.546 tors. eta vs tors. theta energy: -18.513 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -490.145393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.145393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.196674 (E_RNA) where: Base-Base interactions energy: -336.593 where: short stacking energy: -157.433 Base-Backbone interact. energy: 0.698 local terms energy: -154.300814 where: bonds (distance) C4'-P energy: -27.683 bonds (distance) P-C4' energy: -24.070 flat angles C4'-P-C4' energy: -34.754 flat angles P-C4'-P energy: -20.891 tors. eta vs tors. theta energy: -46.904 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: 4 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -478.366929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.366929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.372051 (E_RNA) where: Base-Base interactions energy: -323.434 where: short stacking energy: -151.992 Base-Backbone interact. energy: -0.018 local terms energy: -154.920226 where: bonds (distance) C4'-P energy: -24.373 bonds (distance) P-C4' energy: -28.543 flat angles C4'-P-C4' energy: -34.210 flat angles P-C4'-P energy: -21.765 tors. eta vs tors. theta energy: -46.030 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -468.981132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.981132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.027323 (E_RNA) where: Base-Base interactions energy: -328.298 where: short stacking energy: -154.958 Base-Backbone interact. energy: -0.697 local terms energy: -140.031845 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -24.221 flat angles C4'-P-C4' energy: -31.063 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -42.802 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: 4, replica: 5 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -434.910543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.910543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.083933 (E_RNA) where: Base-Base interactions energy: -299.138 where: short stacking energy: -146.204 Base-Backbone interact. energy: -0.537 local terms energy: -135.408691 where: bonds (distance) C4'-P energy: -27.102 bonds (distance) P-C4' energy: -22.644 flat angles C4'-P-C4' energy: -31.495 flat angles P-C4'-P energy: -13.799 tors. eta vs tors. theta energy: -40.368 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: 5, replica: 2 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -385.870066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.870066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.883540 (E_RNA) where: Base-Base interactions energy: -258.273 where: short stacking energy: -112.930 Base-Backbone interact. energy: -0.702 local terms energy: -126.908258 where: bonds (distance) C4'-P energy: -28.551 bonds (distance) P-C4' energy: -27.893 flat angles C4'-P-C4' energy: -22.372 flat angles P-C4'-P energy: -20.357 tors. eta vs tors. theta energy: -27.734 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: 7 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -466.283072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.283072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.309724 (E_RNA) where: Base-Base interactions energy: -322.510 where: short stacking energy: -143.554 Base-Backbone interact. energy: -0.100 local terms energy: -143.699527 where: bonds (distance) C4'-P energy: -25.135 bonds (distance) P-C4' energy: -25.059 flat angles C4'-P-C4' energy: -29.999 flat angles P-C4'-P energy: -20.091 tors. eta vs tors. theta energy: -43.414 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -442.899257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.899257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.008766 (E_RNA) where: Base-Base interactions energy: -312.258 where: short stacking energy: -141.716 Base-Backbone interact. energy: -0.282 local terms energy: -130.468129 where: bonds (distance) C4'-P energy: -25.176 bonds (distance) P-C4' energy: -25.089 flat angles C4'-P-C4' energy: -27.872 flat angles P-C4'-P energy: -14.566 tors. eta vs tors. theta energy: -37.766 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: 100 Temperature: 1.250000 Total energy: -306.178921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.178921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.294829 (E_RNA) where: Base-Base interactions energy: -194.897 where: short stacking energy: -86.391 Base-Backbone interact. energy: -0.578 local terms energy: -110.819628 where: bonds (distance) C4'-P energy: -20.828 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -25.303 flat angles P-C4'-P energy: -18.665 tors. eta vs tors. theta energy: -20.631 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: 9, replica: 6 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -281.422337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.422337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.433659 (E_RNA) where: Base-Base interactions energy: -171.576 where: short stacking energy: -78.395 Base-Backbone interact. energy: -0.251 local terms energy: -109.606532 where: bonds (distance) C4'-P energy: -23.998 bonds (distance) P-C4' energy: -24.184 flat angles C4'-P-C4' energy: -28.056 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -12.106 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -283.632039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.632039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.770797 (E_RNA) where: Base-Base interactions energy: -184.829 where: short stacking energy: -85.100 Base-Backbone interact. energy: 1.119 local terms energy: -100.060377 where: bonds (distance) C4'-P energy: -21.102 bonds (distance) P-C4' energy: -27.615 flat angles C4'-P-C4' energy: -21.212 flat angles P-C4'-P energy: -16.858 tors. eta vs tors. theta energy: -13.274 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: 3 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -479.852681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.852681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.866880 (E_RNA) where: Base-Base interactions energy: -333.629 where: short stacking energy: -145.007 Base-Backbone interact. energy: -0.113 local terms energy: -146.124548 where: bonds (distance) C4'-P energy: -26.564 bonds (distance) P-C4' energy: -24.153 flat angles C4'-P-C4' energy: -29.384 flat angles P-C4'-P energy: -22.261 tors. eta vs tors. theta energy: -43.762 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: 4 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -486.155526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.155526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.219305 (E_RNA) where: Base-Base interactions energy: -336.827 where: short stacking energy: -158.507 Base-Backbone interact. energy: -0.018 local terms energy: -149.374113 where: bonds (distance) C4'-P energy: -27.645 bonds (distance) P-C4' energy: -23.123 flat angles C4'-P-C4' energy: -31.683 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -46.418 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: 10 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -474.869848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.869848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.903362 (E_RNA) where: Base-Base interactions energy: -320.188 where: short stacking energy: -151.051 Base-Backbone interact. energy: -0.008 local terms energy: -154.707162 where: bonds (distance) C4'-P energy: -18.895 bonds (distance) P-C4' energy: -30.868 flat angles C4'-P-C4' energy: -35.024 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -47.461 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -432.550352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.550352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.639121 (E_RNA) where: Base-Base interactions energy: -291.618 where: short stacking energy: -143.236 Base-Backbone interact. energy: -0.093 local terms energy: -140.927774 where: bonds (distance) C4'-P energy: -27.690 bonds (distance) P-C4' energy: -27.767 flat angles C4'-P-C4' energy: -26.059 flat angles P-C4'-P energy: -17.686 tors. eta vs tors. theta energy: -41.726 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: 2 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -346.653799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.653799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.844575 (E_RNA) where: Base-Base interactions energy: -225.668 where: short stacking energy: -109.225 Base-Backbone interact. energy: -0.331 local terms energy: -120.845101 where: bonds (distance) C4'-P energy: -29.069 bonds (distance) P-C4' energy: -27.110 flat angles C4'-P-C4' energy: -26.924 flat angles P-C4'-P energy: -14.448 tors. eta vs tors. theta energy: -23.295 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -452.089700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.089700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.276665 (E_RNA) where: Base-Base interactions energy: -315.046 where: short stacking energy: -145.275 Base-Backbone interact. energy: -0.005 local terms energy: -137.225490 where: bonds (distance) C4'-P energy: -25.612 bonds (distance) P-C4' energy: -18.697 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -19.101 tors. eta vs tors. theta energy: -42.489 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: 8 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -388.515307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.515307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.589365 (E_RNA) where: Base-Base interactions energy: -264.495 where: short stacking energy: -123.941 Base-Backbone interact. energy: -0.029 local terms energy: -124.065422 where: bonds (distance) C4'-P energy: -14.969 bonds (distance) P-C4' energy: -25.515 flat angles C4'-P-C4' energy: -29.410 flat angles P-C4'-P energy: -14.962 tors. eta vs tors. theta energy: -39.209 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: 101 Temperature: 1.250000 Total energy: -312.553595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.553595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.554412 (E_RNA) where: Base-Base interactions energy: -202.163 where: short stacking energy: -92.051 Base-Backbone interact. energy: -0.399 local terms energy: -109.992266 where: bonds (distance) C4'-P energy: -23.857 bonds (distance) P-C4' energy: -27.231 flat angles C4'-P-C4' energy: -23.835 flat angles P-C4'-P energy: -15.844 tors. eta vs tors. theta energy: -19.227 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -269.316861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.316861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.651987 (E_RNA) where: Base-Base interactions energy: -161.923 where: short stacking energy: -72.824 Base-Backbone interact. energy: -0.011 local terms energy: -107.718311 where: bonds (distance) C4'-P energy: -25.495 bonds (distance) P-C4' energy: -25.254 flat angles C4'-P-C4' energy: -28.811 flat angles P-C4'-P energy: -15.579 tors. eta vs tors. theta energy: -12.580 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: 10, replica: 1 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -288.745872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.745872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.770429 (E_RNA) where: Base-Base interactions energy: -192.170 where: short stacking energy: -85.429 Base-Backbone interact. energy: -1.132 local terms energy: -95.468090 where: bonds (distance) C4'-P energy: -21.956 bonds (distance) P-C4' energy: -23.551 flat angles C4'-P-C4' energy: -19.671 flat angles P-C4'-P energy: -13.587 tors. eta vs tors. theta energy: -16.702 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: 102 Temperature: 0.900000 Total energy: -499.071365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.071365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.097071 (E_RNA) where: Base-Base interactions energy: -339.279 where: short stacking energy: -161.666 Base-Backbone interact. energy: -0.126 local terms energy: -159.692552 where: bonds (distance) C4'-P energy: -27.206 bonds (distance) P-C4' energy: -25.065 flat angles C4'-P-C4' energy: -34.080 flat angles P-C4'-P energy: -25.741 tors. eta vs tors. theta energy: -47.601 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: 102 Temperature: 0.950000 Total energy: -482.537117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.537117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.552830 (E_RNA) where: Base-Base interactions energy: -334.830 where: short stacking energy: -149.557 Base-Backbone interact. energy: 0.635 local terms energy: -148.358330 where: bonds (distance) C4'-P energy: -24.447 bonds (distance) P-C4' energy: -24.576 flat angles C4'-P-C4' energy: -31.217 flat angles P-C4'-P energy: -26.543 tors. eta vs tors. theta energy: -41.576 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -472.347951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.347951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.348778 (E_RNA) where: Base-Base interactions energy: -328.975 where: short stacking energy: -154.835 Base-Backbone interact. energy: -0.047 local terms energy: -143.326788 where: bonds (distance) C4'-P energy: -19.960 bonds (distance) P-C4' energy: -29.234 flat angles C4'-P-C4' energy: -29.775 flat angles P-C4'-P energy: -20.597 tors. eta vs tors. theta energy: -43.761 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -429.769743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.769743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.876139 (E_RNA) where: Base-Base interactions energy: -293.858 where: short stacking energy: -132.490 Base-Backbone interact. energy: -0.242 local terms energy: -135.775362 where: bonds (distance) C4'-P energy: -28.035 bonds (distance) P-C4' energy: -25.380 flat angles C4'-P-C4' energy: -27.674 flat angles P-C4'-P energy: -19.162 tors. eta vs tors. theta energy: -35.524 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -450.715172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.715172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.876614 (E_RNA) where: Base-Base interactions energy: -316.013 where: short stacking energy: -139.667 Base-Backbone interact. energy: -0.047 local terms energy: -134.816266 where: bonds (distance) C4'-P energy: -25.935 bonds (distance) P-C4' energy: -23.911 flat angles C4'-P-C4' energy: -26.524 flat angles P-C4'-P energy: -15.347 tors. eta vs tors. theta energy: -43.100 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -376.219313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.219313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.451067 (E_RNA) where: Base-Base interactions energy: -250.380 where: short stacking energy: -111.449 Base-Backbone interact. energy: -0.200 local terms energy: -125.870523 where: bonds (distance) C4'-P energy: -26.448 bonds (distance) P-C4' energy: -28.691 flat angles C4'-P-C4' energy: -25.507 flat angles P-C4'-P energy: -12.933 tors. eta vs tors. theta energy: -32.291 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -388.245503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.245503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.341476 (E_RNA) where: Base-Base interactions energy: -264.407 where: short stacking energy: -121.685 Base-Backbone interact. energy: -0.557 local terms energy: -123.376776 where: bonds (distance) C4'-P energy: -25.981 bonds (distance) P-C4' energy: -22.713 flat angles C4'-P-C4' energy: -26.756 flat angles P-C4'-P energy: -16.270 tors. eta vs tors. theta energy: -31.657 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: 6 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -333.426261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.426261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.808280 (E_RNA) where: Base-Base interactions energy: -216.300 where: short stacking energy: -100.279 Base-Backbone interact. energy: -0.137 local terms energy: -117.371145 where: bonds (distance) C4'-P energy: -30.120 bonds (distance) P-C4' energy: -21.682 flat angles C4'-P-C4' energy: -20.573 flat angles P-C4'-P energy: -16.435 tors. eta vs tors. theta energy: -28.562 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -305.272579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.272579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.454262 (E_RNA) where: Base-Base interactions energy: -200.928 where: short stacking energy: -87.930 Base-Backbone interact. energy: -0.530 local terms energy: -103.996110 where: bonds (distance) C4'-P energy: -15.994 bonds (distance) P-C4' energy: -24.988 flat angles C4'-P-C4' energy: -25.680 flat angles P-C4'-P energy: -19.979 tors. eta vs tors. theta energy: -17.354 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: 10, replica: 9 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -297.325018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.325018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.329641 (E_RNA) where: Base-Base interactions energy: -190.308 where: short stacking energy: -77.613 Base-Backbone interact. energy: 0.037 local terms energy: -107.058937 where: bonds (distance) C4'-P energy: -27.382 bonds (distance) P-C4' energy: -18.985 flat angles C4'-P-C4' energy: -22.703 flat angles P-C4'-P energy: -17.409 tors. eta vs tors. theta energy: -20.580 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: 4 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -493.321972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.321972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.321972 (E_RNA) where: Base-Base interactions energy: -341.911 where: short stacking energy: -157.691 Base-Backbone interact. energy: -0.007 local terms energy: -151.404208 where: bonds (distance) C4'-P energy: -22.821 bonds (distance) P-C4' energy: -24.042 flat angles C4'-P-C4' energy: -33.892 flat angles P-C4'-P energy: -24.750 tors. eta vs tors. theta energy: -45.900 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: 2, replica: 3 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -484.897431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.897431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.941675 (E_RNA) where: Base-Base interactions energy: -337.207 where: short stacking energy: -150.881 Base-Backbone interact. energy: -0.158 local terms energy: -147.576852 where: bonds (distance) C4'-P energy: -20.206 bonds (distance) P-C4' energy: -28.524 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -22.548 tors. eta vs tors. theta energy: -44.046 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: 10 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -467.725343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.725343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.725688 (E_RNA) where: Base-Base interactions energy: -321.694 where: short stacking energy: -145.399 Base-Backbone interact. energy: -0.426 local terms energy: -145.606108 where: bonds (distance) C4'-P energy: -25.499 bonds (distance) P-C4' energy: -27.633 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -19.092 tors. eta vs tors. theta energy: -41.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -439.667104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.667104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.675824 (E_RNA) where: Base-Base interactions energy: -302.495 where: short stacking energy: -130.627 Base-Backbone interact. energy: -0.080 local terms energy: -137.100841 where: bonds (distance) C4'-P energy: -31.375 bonds (distance) P-C4' energy: -27.645 flat angles C4'-P-C4' energy: -27.375 flat angles P-C4'-P energy: -13.782 tors. eta vs tors. theta energy: -36.923 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -418.088941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.088941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.096166 (E_RNA) where: Base-Base interactions energy: -280.209 where: short stacking energy: -126.854 Base-Backbone interact. energy: -0.994 local terms energy: -136.893555 where: bonds (distance) C4'-P energy: -32.344 bonds (distance) P-C4' energy: -26.360 flat angles C4'-P-C4' energy: -25.187 flat angles P-C4'-P energy: -18.107 tors. eta vs tors. theta energy: -34.895 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -400.475858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.475858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.516673 (E_RNA) where: Base-Base interactions energy: -270.456 where: short stacking energy: -117.135 Base-Backbone interact. energy: -0.663 local terms energy: -129.397685 where: bonds (distance) C4'-P energy: -24.166 bonds (distance) P-C4' energy: -24.612 flat angles C4'-P-C4' energy: -27.145 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: -32.424 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: 2 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -341.760067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.760067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.869331 (E_RNA) where: Base-Base interactions energy: -227.853 where: short stacking energy: -106.943 Base-Backbone interact. energy: -0.346 local terms energy: -113.670663 where: bonds (distance) C4'-P energy: -23.699 bonds (distance) P-C4' energy: -25.452 flat angles C4'-P-C4' energy: -26.347 flat angles P-C4'-P energy: -18.348 tors. eta vs tors. theta energy: -19.825 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: 1 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -319.247476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.247476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.432165 (E_RNA) where: Base-Base interactions energy: -217.172 where: short stacking energy: -109.757 Base-Backbone interact. energy: -0.177 local terms energy: -102.083419 where: bonds (distance) C4'-P energy: -24.979 bonds (distance) P-C4' energy: -21.970 flat angles C4'-P-C4' energy: -15.046 flat angles P-C4'-P energy: -14.238 tors. eta vs tors. theta energy: -25.850 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: 6 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -294.286826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.286826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.298331 (E_RNA) where: Base-Base interactions energy: -206.603 where: short stacking energy: -92.507 Base-Backbone interact. energy: -0.348 local terms energy: -87.347640 where: bonds (distance) C4'-P energy: -19.303 bonds (distance) P-C4' energy: -20.751 flat angles C4'-P-C4' energy: -19.136 flat angles P-C4'-P energy: -11.136 tors. eta vs tors. theta energy: -17.022 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -291.844251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.844251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.099905 (E_RNA) where: Base-Base interactions energy: -181.902 where: short stacking energy: -93.231 Base-Backbone interact. energy: 0.422 local terms energy: -110.620067 where: bonds (distance) C4'-P energy: -20.990 bonds (distance) P-C4' energy: -21.447 flat angles C4'-P-C4' energy: -24.432 flat angles P-C4'-P energy: -17.160 tors. eta vs tors. theta energy: -26.590 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -488.143253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.143253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.144515 (E_RNA) where: Base-Base interactions energy: -331.096 where: short stacking energy: -151.612 Base-Backbone interact. energy: -0.002 local terms energy: -157.046871 where: bonds (distance) C4'-P energy: -28.239 bonds (distance) P-C4' energy: -29.023 flat angles C4'-P-C4' energy: -32.387 flat angles P-C4'-P energy: -24.977 tors. eta vs tors. theta energy: -42.420 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: 4 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -489.433507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.433507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.512864 (E_RNA) where: Base-Base interactions energy: -339.977 where: short stacking energy: -160.687 Base-Backbone interact. energy: -0.018 local terms energy: -149.517629 where: bonds (distance) C4'-P energy: -24.022 bonds (distance) P-C4' energy: -24.484 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -24.222 tors. eta vs tors. theta energy: -46.128 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: 3, replica: 5 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -467.482646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.482646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.502299 (E_RNA) where: Base-Base interactions energy: -327.898 where: short stacking energy: -155.072 Base-Backbone interact. energy: -0.004 local terms energy: -139.599847 where: bonds (distance) C4'-P energy: -23.563 bonds (distance) P-C4' energy: -21.636 flat angles C4'-P-C4' energy: -29.391 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -41.248 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -471.845870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.845870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.892712 (E_RNA) where: Base-Base interactions energy: -323.614 where: short stacking energy: -145.935 Base-Backbone interact. energy: -1.060 local terms energy: -147.219055 where: bonds (distance) C4'-P energy: -25.360 bonds (distance) P-C4' energy: -25.390 flat angles C4'-P-C4' energy: -29.714 flat angles P-C4'-P energy: -19.942 tors. eta vs tors. theta energy: -46.813 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -414.852506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.852506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.885892 (E_RNA) where: Base-Base interactions energy: -275.186 where: short stacking energy: -117.912 Base-Backbone interact. energy: -0.010 local terms energy: -139.689416 where: bonds (distance) C4'-P energy: -25.478 bonds (distance) P-C4' energy: -29.222 flat angles C4'-P-C4' energy: -29.717 flat angles P-C4'-P energy: -24.137 tors. eta vs tors. theta energy: -31.136 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -403.984762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.984762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.066502 (E_RNA) where: Base-Base interactions energy: -279.887 where: short stacking energy: -128.870 Base-Backbone interact. energy: -0.469 local terms energy: -123.710315 where: bonds (distance) C4'-P energy: -20.309 bonds (distance) P-C4' energy: -22.594 flat angles C4'-P-C4' energy: -28.777 flat angles P-C4'-P energy: -19.155 tors. eta vs tors. theta energy: -32.876 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: 2 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -341.654455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.654455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.843333 (E_RNA) where: Base-Base interactions energy: -222.855 where: short stacking energy: -102.688 Base-Backbone interact. energy: -0.219 local terms energy: -118.769156 where: bonds (distance) C4'-P energy: -25.923 bonds (distance) P-C4' energy: -25.251 flat angles C4'-P-C4' energy: -24.481 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -22.741 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -342.590162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.590162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.660910 (E_RNA) where: Base-Base interactions energy: -221.736 where: short stacking energy: -97.340 Base-Backbone interact. energy: -1.150 local terms energy: -119.774622 where: bonds (distance) C4'-P energy: -25.128 bonds (distance) P-C4' energy: -29.528 flat angles C4'-P-C4' energy: -27.565 flat angles P-C4'-P energy: -15.208 tors. eta vs tors. theta energy: -22.345 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -280.026516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.026516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.310592 (E_RNA) where: Base-Base interactions energy: -179.506 where: short stacking energy: -77.820 Base-Backbone interact. energy: -0.966 local terms energy: -99.837759 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -26.706 flat angles C4'-P-C4' energy: -26.657 flat angles P-C4'-P energy: -13.838 tors. eta vs tors. theta energy: -11.632 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: 6 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -273.271859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.271859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.432388 (E_RNA) where: Base-Base interactions energy: -180.920 where: short stacking energy: -71.966 Base-Backbone interact. energy: 0.709 local terms energy: -93.220946 where: bonds (distance) C4'-P energy: -18.967 bonds (distance) P-C4' energy: -20.780 flat angles C4'-P-C4' energy: -24.798 flat angles P-C4'-P energy: -19.154 tors. eta vs tors. theta energy: -9.521 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -495.673935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.673935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.687598 (E_RNA) where: Base-Base interactions energy: -333.980 where: short stacking energy: -153.645 Base-Backbone interact. energy: -0.012 local terms energy: -161.695860 where: bonds (distance) C4'-P energy: -31.473 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -31.967 flat angles P-C4'-P energy: -25.998 tors. eta vs tors. theta energy: -46.413 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: 4 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -482.747351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.747351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.814373 (E_RNA) where: Base-Base interactions energy: -329.190 where: short stacking energy: -150.366 Base-Backbone interact. energy: -0.138 local terms energy: -153.486284 where: bonds (distance) C4'-P energy: -23.165 bonds (distance) P-C4' energy: -26.796 flat angles C4'-P-C4' energy: -30.221 flat angles P-C4'-P energy: -26.922 tors. eta vs tors. theta energy: -46.383 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: 3, replica: 5 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -482.127697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.127697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.212323 (E_RNA) where: Base-Base interactions energy: -330.232 where: short stacking energy: -160.616 Base-Backbone interact. energy: -0.065 local terms energy: -151.915245 where: bonds (distance) C4'-P energy: -18.747 bonds (distance) P-C4' energy: -31.458 flat angles C4'-P-C4' energy: -28.540 flat angles P-C4'-P energy: -26.076 tors. eta vs tors. theta energy: -47.094 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: 10 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -465.422953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.422953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.473515 (E_RNA) where: Base-Base interactions energy: -324.159 where: short stacking energy: -146.770 Base-Backbone interact. energy: -0.104 local terms energy: -141.209632 where: bonds (distance) C4'-P energy: -21.020 bonds (distance) P-C4' energy: -30.609 flat angles C4'-P-C4' energy: -31.258 flat angles P-C4'-P energy: -15.724 tors. eta vs tors. theta energy: -42.599 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: 7 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -426.508773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.508773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.680798 (E_RNA) where: Base-Base interactions energy: -290.256 where: short stacking energy: -135.083 Base-Backbone interact. energy: -0.246 local terms energy: -136.178975 where: bonds (distance) C4'-P energy: -25.633 bonds (distance) P-C4' energy: -29.728 flat angles C4'-P-C4' energy: -26.223 flat angles P-C4'-P energy: -19.908 tors. eta vs tors. theta energy: -34.686 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: 8 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -403.543015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.543015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.686321 (E_RNA) where: Base-Base interactions energy: -270.897 where: short stacking energy: -121.259 Base-Backbone interact. energy: -0.093 local terms energy: -132.696853 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -27.515 flat angles C4'-P-C4' energy: -26.023 flat angles P-C4'-P energy: -22.935 tors. eta vs tors. theta energy: -31.228 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: 2 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -346.384879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.384879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.465857 (E_RNA) where: Base-Base interactions energy: -223.185 where: short stacking energy: -100.549 Base-Backbone interact. energy: -0.268 local terms energy: -123.012650 where: bonds (distance) C4'-P energy: -24.093 bonds (distance) P-C4' energy: -31.602 flat angles C4'-P-C4' energy: -22.411 flat angles P-C4'-P energy: -19.378 tors. eta vs tors. theta energy: -25.530 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: 9 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -299.518656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.518656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.640064 (E_RNA) where: Base-Base interactions energy: -193.600 where: short stacking energy: -91.842 Base-Backbone interact. energy: -0.919 local terms energy: -105.121163 where: bonds (distance) C4'-P energy: -26.270 bonds (distance) P-C4' energy: -20.960 flat angles C4'-P-C4' energy: -19.650 flat angles P-C4'-P energy: -15.850 tors. eta vs tors. theta energy: -22.392 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -308.042275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.042275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.141140 (E_RNA) where: Base-Base interactions energy: -210.016 where: short stacking energy: -95.583 Base-Backbone interact. energy: -0.398 local terms energy: -97.726894 where: bonds (distance) C4'-P energy: -19.370 bonds (distance) P-C4' energy: -20.026 flat angles C4'-P-C4' energy: -27.894 flat angles P-C4'-P energy: -11.552 tors. eta vs tors. theta energy: -18.885 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -277.025831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.025831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.150884 (E_RNA) where: Base-Base interactions energy: -187.174 where: short stacking energy: -82.743 Base-Backbone interact. energy: -0.187 local terms energy: -89.789415 where: bonds (distance) C4'-P energy: -22.374 bonds (distance) P-C4' energy: -18.863 flat angles C4'-P-C4' energy: -21.847 flat angles P-C4'-P energy: -11.116 tors. eta vs tors. theta energy: -15.590 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: 106 Temperature: 0.900000 Total energy: -497.961799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.961799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.974956 (E_RNA) where: Base-Base interactions energy: -342.114 where: short stacking energy: -163.090 Base-Backbone interact. energy: -0.003 local terms energy: -155.858558 where: bonds (distance) C4'-P energy: -30.878 bonds (distance) P-C4' energy: -22.196 flat angles C4'-P-C4' energy: -30.723 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: -48.621 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -484.714065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.714065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.763600 (E_RNA) where: Base-Base interactions energy: -322.833 where: short stacking energy: -154.713 Base-Backbone interact. energy: -1.752 local terms energy: -160.178490 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -30.438 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -26.316 tors. eta vs tors. theta energy: -48.004 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: 10 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -467.177087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.177087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.323479 (E_RNA) where: Base-Base interactions energy: -308.498 where: short stacking energy: -140.801 Base-Backbone interact. energy: -0.031 local terms energy: -158.795140 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -29.255 flat angles C4'-P-C4' energy: -32.767 flat angles P-C4'-P energy: -24.636 tors. eta vs tors. theta energy: -47.790 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -462.294072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.294072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.391399 (E_RNA) where: Base-Base interactions energy: -309.155 where: short stacking energy: -143.175 Base-Backbone interact. energy: -0.222 local terms energy: -153.014865 where: bonds (distance) C4'-P energy: -23.371 bonds (distance) P-C4' energy: -32.641 flat angles C4'-P-C4' energy: -27.173 flat angles P-C4'-P energy: -23.620 tors. eta vs tors. theta energy: -46.210 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: 8 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -417.519210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.519210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.521480 (E_RNA) where: Base-Base interactions energy: -280.433 where: short stacking energy: -127.478 Base-Backbone interact. energy: -0.520 local terms energy: -136.568756 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -25.840 flat angles C4'-P-C4' energy: -27.183 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -33.857 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -409.641339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.641339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.807497 (E_RNA) where: Base-Base interactions energy: -277.613 where: short stacking energy: -128.838 Base-Backbone interact. energy: -0.028 local terms energy: -132.166994 where: bonds (distance) C4'-P energy: -23.293 bonds (distance) P-C4' energy: -21.075 flat angles C4'-P-C4' energy: -29.137 flat angles P-C4'-P energy: -21.733 tors. eta vs tors. theta energy: -36.929 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: 106 Temperature: 1.200000 Total energy: -346.281201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.281201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.334877 (E_RNA) where: Base-Base interactions energy: -228.926 where: short stacking energy: -109.052 Base-Backbone interact. energy: 3.745 local terms energy: -121.153427 where: bonds (distance) C4'-P energy: -21.390 bonds (distance) P-C4' energy: -22.840 flat angles C4'-P-C4' energy: -26.470 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -26.952 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -297.604602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.604602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.633899 (E_RNA) where: Base-Base interactions energy: -194.007 where: short stacking energy: -87.656 Base-Backbone interact. energy: -0.233 local terms energy: -103.394284 where: bonds (distance) C4'-P energy: -18.389 bonds (distance) P-C4' energy: -21.099 flat angles C4'-P-C4' energy: -24.337 flat angles P-C4'-P energy: -16.812 tors. eta vs tors. theta energy: -22.757 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: 6 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -310.761070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.761070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.788412 (E_RNA) where: Base-Base interactions energy: -210.231 where: short stacking energy: -96.753 Base-Backbone interact. energy: -0.288 local terms energy: -100.270112 where: bonds (distance) C4'-P energy: -24.721 bonds (distance) P-C4' energy: -22.981 flat angles C4'-P-C4' energy: -23.390 flat angles P-C4'-P energy: -13.355 tors. eta vs tors. theta energy: -15.823 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: 1 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -304.289427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.289427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.339812 (E_RNA) where: Base-Base interactions energy: -212.062 where: short stacking energy: -88.911 Base-Backbone interact. energy: -0.260 local terms energy: -92.017768 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -16.951 flat angles C4'-P-C4' energy: -21.635 flat angles P-C4'-P energy: -12.580 tors. eta vs tors. theta energy: -17.247 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: 4 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -488.379793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.379793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.389043 (E_RNA) where: Base-Base interactions energy: -330.333 where: short stacking energy: -147.142 Base-Backbone interact. energy: -0.718 local terms energy: -157.338478 where: bonds (distance) C4'-P energy: -27.649 bonds (distance) P-C4' energy: -30.037 flat angles C4'-P-C4' energy: -28.476 flat angles P-C4'-P energy: -24.442 tors. eta vs tors. theta energy: -46.734 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -486.717392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.717392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.909201 (E_RNA) where: Base-Base interactions energy: -332.954 where: short stacking energy: -151.053 Base-Backbone interact. energy: -0.692 local terms energy: -153.263261 where: bonds (distance) C4'-P energy: -24.428 bonds (distance) P-C4' energy: -28.370 flat angles C4'-P-C4' energy: -30.976 flat angles P-C4'-P energy: -22.224 tors. eta vs tors. theta energy: -47.265 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -477.138247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.138247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.354690 (E_RNA) where: Base-Base interactions energy: -321.732 where: short stacking energy: -150.300 Base-Backbone interact. energy: -1.187 local terms energy: -154.435421 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -28.378 flat angles C4'-P-C4' energy: -31.643 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -47.008 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: 5 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -461.259360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.259360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.330309 (E_RNA) where: Base-Base interactions energy: -315.847 where: short stacking energy: -142.502 Base-Backbone interact. energy: -0.581 local terms energy: -144.902506 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -23.603 flat angles C4'-P-C4' energy: -28.971 flat angles P-C4'-P energy: -19.951 tors. eta vs tors. theta energy: -47.153 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: 107 Temperature: 1.100000 Total energy: -431.981979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.981979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.182095 (E_RNA) where: Base-Base interactions energy: -290.471 where: short stacking energy: -135.176 Base-Backbone interact. energy: 0.401 local terms energy: -142.111524 where: bonds (distance) C4'-P energy: -22.271 bonds (distance) P-C4' energy: -28.422 flat angles C4'-P-C4' energy: -30.275 flat angles P-C4'-P energy: -20.043 tors. eta vs tors. theta energy: -41.102 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -407.109661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.109661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.161393 (E_RNA) where: Base-Base interactions energy: -280.435 where: short stacking energy: -127.206 Base-Backbone interact. energy: -0.710 local terms energy: -126.017055 where: bonds (distance) C4'-P energy: -28.157 bonds (distance) P-C4' energy: -27.225 flat angles C4'-P-C4' energy: -23.719 flat angles P-C4'-P energy: -18.551 tors. eta vs tors. theta energy: -28.365 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: 107 Temperature: 1.200000 Total energy: -360.316465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.316465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.421698 (E_RNA) where: Base-Base interactions energy: -230.728 where: short stacking energy: -104.342 Base-Backbone interact. energy: -0.356 local terms energy: -129.337486 where: bonds (distance) C4'-P energy: -28.762 bonds (distance) P-C4' energy: -25.297 flat angles C4'-P-C4' energy: -29.022 flat angles P-C4'-P energy: -17.796 tors. eta vs tors. theta energy: -28.461 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: 6 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -349.639869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.639869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.762952 (E_RNA) where: Base-Base interactions energy: -241.863 where: short stacking energy: -104.209 Base-Backbone interact. energy: -0.114 local terms energy: -107.786174 where: bonds (distance) C4'-P energy: -16.453 bonds (distance) P-C4' energy: -24.941 flat angles C4'-P-C4' energy: -25.788 flat angles P-C4'-P energy: -14.733 tors. eta vs tors. theta energy: -25.872 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -327.052555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.052555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.115048 (E_RNA) where: Base-Base interactions energy: -224.683 where: short stacking energy: -93.510 Base-Backbone interact. energy: -0.031 local terms energy: -102.401533 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -17.862 flat angles C4'-P-C4' energy: -23.972 flat angles P-C4'-P energy: -15.431 tors. eta vs tors. theta energy: -23.154 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -312.021209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.021209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.108415 (E_RNA) where: Base-Base interactions energy: -200.778 where: short stacking energy: -88.707 Base-Backbone interact. energy: -0.154 local terms energy: -111.176912 where: bonds (distance) C4'-P energy: -24.482 bonds (distance) P-C4' energy: -24.143 flat angles C4'-P-C4' energy: -25.847 flat angles P-C4'-P energy: -14.602 tors. eta vs tors. theta energy: -22.103 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -488.118614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.118614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.146710 (E_RNA) where: Base-Base interactions energy: -341.922 where: short stacking energy: -155.227 Base-Backbone interact. energy: -0.003 local terms energy: -146.222010 where: bonds (distance) C4'-P energy: -21.676 bonds (distance) P-C4' energy: -25.715 flat angles C4'-P-C4' energy: -30.904 flat angles P-C4'-P energy: -20.514 tors. eta vs tors. theta energy: -47.413 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: 4 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -485.488835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.488835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.518197 (E_RNA) where: Base-Base interactions energy: -331.709 where: short stacking energy: -156.806 Base-Backbone interact. energy: -0.157 local terms energy: -153.652630 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -25.970 flat angles C4'-P-C4' energy: -32.432 flat angles P-C4'-P energy: -24.878 tors. eta vs tors. theta energy: -46.511 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -481.646869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.646869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.925785 (E_RNA) where: Base-Base interactions energy: -330.934 where: short stacking energy: -152.531 Base-Backbone interact. energy: -0.274 local terms energy: -150.717338 where: bonds (distance) C4'-P energy: -28.199 bonds (distance) P-C4' energy: -25.937 flat angles C4'-P-C4' energy: -30.876 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: -43.562 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: 4, replica: 5 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -453.350988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.350988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.426260 (E_RNA) where: Base-Base interactions energy: -304.543 where: short stacking energy: -133.334 Base-Backbone interact. energy: -0.010 local terms energy: -148.872910 where: bonds (distance) C4'-P energy: -29.594 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -29.424 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -43.108 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -410.549800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.549800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.774098 (E_RNA) where: Base-Base interactions energy: -273.061 where: short stacking energy: -131.189 Base-Backbone interact. energy: -0.066 local terms energy: -137.646939 where: bonds (distance) C4'-P energy: -23.123 bonds (distance) P-C4' energy: -30.832 flat angles C4'-P-C4' energy: -24.283 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -36.906 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: 7 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -449.458216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.458216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.556038 (E_RNA) where: Base-Base interactions energy: -306.764 where: short stacking energy: -147.844 Base-Backbone interact. energy: -0.324 local terms energy: -142.468646 where: bonds (distance) C4'-P energy: -21.333 bonds (distance) P-C4' energy: -21.964 flat angles C4'-P-C4' energy: -26.961 flat angles P-C4'-P energy: -25.073 tors. eta vs tors. theta energy: -47.138 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -329.859974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.859974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.160164 (E_RNA) where: Base-Base interactions energy: -213.771 where: short stacking energy: -110.074 Base-Backbone interact. energy: -0.291 local terms energy: -116.098249 where: bonds (distance) C4'-P energy: -28.493 bonds (distance) P-C4' energy: -20.563 flat angles C4'-P-C4' energy: -28.872 flat angles P-C4'-P energy: -14.198 tors. eta vs tors. theta energy: -23.972 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -327.685146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.685146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.701187 (E_RNA) where: Base-Base interactions energy: -231.003 where: short stacking energy: -103.333 Base-Backbone interact. energy: 2.536 local terms energy: -99.233881 where: bonds (distance) C4'-P energy: -13.637 bonds (distance) P-C4' energy: -16.051 flat angles C4'-P-C4' energy: -24.124 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: -21.787 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: 1 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -295.076545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.076545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.246016 (E_RNA) where: Base-Base interactions energy: -183.226 where: short stacking energy: -87.083 Base-Backbone interact. energy: -1.071 local terms energy: -110.949109 where: bonds (distance) C4'-P energy: -26.704 bonds (distance) P-C4' energy: -19.330 flat angles C4'-P-C4' energy: -26.384 flat angles P-C4'-P energy: -18.118 tors. eta vs tors. theta energy: -20.413 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: 9 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -319.841984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.841984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.914431 (E_RNA) where: Base-Base interactions energy: -215.710 where: short stacking energy: -96.878 Base-Backbone interact. energy: -0.549 local terms energy: -103.655514 where: bonds (distance) C4'-P energy: -18.210 bonds (distance) P-C4' energy: -21.551 flat angles C4'-P-C4' energy: -23.736 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -17.931 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -492.643504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.643504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.899915 (E_RNA) where: Base-Base interactions energy: -333.881 where: short stacking energy: -159.320 Base-Backbone interact. energy: 0.315 local terms energy: -159.333633 where: bonds (distance) C4'-P energy: -31.712 bonds (distance) P-C4' energy: -29.026 flat angles C4'-P-C4' energy: -31.701 flat angles P-C4'-P energy: -22.189 tors. eta vs tors. theta energy: -44.706 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: 3 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -482.752865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.752865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.756234 (E_RNA) where: Base-Base interactions energy: -331.810 where: short stacking energy: -146.569 Base-Backbone interact. energy: -0.003 local terms energy: -150.942403 where: bonds (distance) C4'-P energy: -27.029 bonds (distance) P-C4' energy: -27.352 flat angles C4'-P-C4' energy: -28.094 flat angles P-C4'-P energy: -27.685 tors. eta vs tors. theta energy: -40.782 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: 4 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -480.880568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.880568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.885823 (E_RNA) where: Base-Base interactions energy: -324.863 where: short stacking energy: -155.712 Base-Backbone interact. energy: -1.080 local terms energy: -154.942405 where: bonds (distance) C4'-P energy: -27.840 bonds (distance) P-C4' energy: -25.539 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -48.867 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -467.618693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.618693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.716402 (E_RNA) where: Base-Base interactions energy: -310.670 where: short stacking energy: -145.426 Base-Backbone interact. energy: -0.003 local terms energy: -157.043620 where: bonds (distance) C4'-P energy: -26.967 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -24.019 tors. eta vs tors. theta energy: -45.061 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: 8 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -401.197065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.197065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.327327 (E_RNA) where: Base-Base interactions energy: -278.658 where: short stacking energy: -122.115 Base-Backbone interact. energy: -0.696 local terms energy: -121.973473 where: bonds (distance) C4'-P energy: -14.893 bonds (distance) P-C4' energy: -26.427 flat angles C4'-P-C4' energy: -29.206 flat angles P-C4'-P energy: -20.931 tors. eta vs tors. theta energy: -30.517 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: 7 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -459.556019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.556019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.814837 (E_RNA) where: Base-Base interactions energy: -329.651 where: short stacking energy: -157.302 Base-Backbone interact. energy: -0.132 local terms energy: -130.032423 where: bonds (distance) C4'-P energy: -15.642 bonds (distance) P-C4' energy: -21.973 flat angles C4'-P-C4' energy: -29.879 flat angles P-C4'-P energy: -19.941 tors. eta vs tors. theta energy: -42.597 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -338.887900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.887900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.025568 (E_RNA) where: Base-Base interactions energy: -226.099 where: short stacking energy: -104.060 Base-Backbone interact. energy: 0.648 local terms energy: -113.574259 where: bonds (distance) C4'-P energy: -22.270 bonds (distance) P-C4' energy: -26.032 flat angles C4'-P-C4' energy: -26.388 flat angles P-C4'-P energy: -16.010 tors. eta vs tors. theta energy: -22.874 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -330.388666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.388666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.575087 (E_RNA) where: Base-Base interactions energy: -216.853 where: short stacking energy: -111.852 Base-Backbone interact. energy: -0.715 local terms energy: -113.007764 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -22.240 flat angles C4'-P-C4' energy: -26.353 flat angles P-C4'-P energy: -15.631 tors. eta vs tors. theta energy: -27.200 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -314.116745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.116745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.129436 (E_RNA) where: Base-Base interactions energy: -215.960 where: short stacking energy: -94.489 Base-Backbone interact. energy: 1.923 local terms energy: -100.092756 where: bonds (distance) C4'-P energy: -21.919 bonds (distance) P-C4' energy: -22.316 flat angles C4'-P-C4' energy: -20.674 flat angles P-C4'-P energy: -18.370 tors. eta vs tors. theta energy: -16.815 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: 9 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -306.766781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.766781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.966542 (E_RNA) where: Base-Base interactions energy: -206.476 where: short stacking energy: -91.099 Base-Backbone interact. energy: -0.531 local terms energy: -99.959704 where: bonds (distance) C4'-P energy: -16.383 bonds (distance) P-C4' energy: -22.520 flat angles C4'-P-C4' energy: -19.863 flat angles P-C4'-P energy: -17.672 tors. eta vs tors. theta energy: -23.523 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: 110 Temperature: 0.900000 Total energy: -483.846757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.846757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.869538 (E_RNA) where: Base-Base interactions energy: -341.918 where: short stacking energy: -157.324 Base-Backbone interact. energy: -1.134 local terms energy: -140.817094 where: bonds (distance) C4'-P energy: -24.416 bonds (distance) P-C4' energy: -22.302 flat angles C4'-P-C4' energy: -26.688 flat angles P-C4'-P energy: -21.473 tors. eta vs tors. theta energy: -45.938 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -474.625413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.625413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.779796 (E_RNA) where: Base-Base interactions energy: -321.977 where: short stacking energy: -152.084 Base-Backbone interact. energy: -0.128 local terms energy: -152.674481 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -22.495 flat angles C4'-P-C4' energy: -32.412 flat angles P-C4'-P energy: -24.049 tors. eta vs tors. theta energy: -47.688 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: 3, replica: 4 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -489.936065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.936065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.035018 (E_RNA) where: Base-Base interactions energy: -338.780 where: short stacking energy: -155.215 Base-Backbone interact. energy: -0.017 local terms energy: -151.238079 where: bonds (distance) C4'-P energy: -29.078 bonds (distance) P-C4' energy: -29.083 flat angles C4'-P-C4' energy: -27.689 flat angles P-C4'-P energy: -19.700 tors. eta vs tors. theta energy: -45.688 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: 5 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -470.334401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.334401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.377792 (E_RNA) where: Base-Base interactions energy: -321.924 where: short stacking energy: -140.352 Base-Backbone interact. energy: 0.372 local terms energy: -148.825961 where: bonds (distance) C4'-P energy: -28.448 bonds (distance) P-C4' energy: -26.821 flat angles C4'-P-C4' energy: -31.009 flat angles P-C4'-P energy: -19.711 tors. eta vs tors. theta energy: -42.837 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: 7 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -407.093615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.093615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.257951 (E_RNA) where: Base-Base interactions energy: -272.948 where: short stacking energy: -126.910 Base-Backbone interact. energy: -0.830 local terms energy: -133.479294 where: bonds (distance) C4'-P energy: -19.791 bonds (distance) P-C4' energy: -30.971 flat angles C4'-P-C4' energy: -30.046 flat angles P-C4'-P energy: -12.496 tors. eta vs tors. theta energy: -40.176 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -410.241421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.241421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.386071 (E_RNA) where: Base-Base interactions energy: -285.259 where: short stacking energy: -122.484 Base-Backbone interact. energy: -0.605 local terms energy: -124.522076 where: bonds (distance) C4'-P energy: -24.143 bonds (distance) P-C4' energy: -26.787 flat angles C4'-P-C4' energy: -26.191 flat angles P-C4'-P energy: -15.872 tors. eta vs tors. theta energy: -31.529 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: 2 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -330.044592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.044592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.089884 (E_RNA) where: Base-Base interactions energy: -205.880 where: short stacking energy: -99.466 Base-Backbone interact. energy: -0.187 local terms energy: -124.022631 where: bonds (distance) C4'-P energy: -30.474 bonds (distance) P-C4' energy: -25.421 flat angles C4'-P-C4' energy: -25.969 flat angles P-C4'-P energy: -18.612 tors. eta vs tors. theta energy: -23.547 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: 6 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -331.123111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.123111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.123111 (E_RNA) where: Base-Base interactions energy: -226.448 where: short stacking energy: -106.416 Base-Backbone interact. energy: -0.135 local terms energy: -104.540207 where: bonds (distance) C4'-P energy: -23.111 bonds (distance) P-C4' energy: -22.015 flat angles C4'-P-C4' energy: -20.289 flat angles P-C4'-P energy: -15.511 tors. eta vs tors. theta energy: -23.614 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -303.992607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.992607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.133190 (E_RNA) where: Base-Base interactions energy: -202.184 where: short stacking energy: -93.141 Base-Backbone interact. energy: -0.120 local terms energy: -101.828872 where: bonds (distance) C4'-P energy: -21.405 bonds (distance) P-C4' energy: -23.232 flat angles C4'-P-C4' energy: -21.826 flat angles P-C4'-P energy: -13.284 tors. eta vs tors. theta energy: -22.081 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: 110 Temperature: 1.350000 Total energy: -303.957114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.957114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.072272 (E_RNA) where: Base-Base interactions energy: -207.473 where: short stacking energy: -91.237 Base-Backbone interact. energy: 2.322 local terms energy: -98.921887 where: bonds (distance) C4'-P energy: -19.586 bonds (distance) P-C4' energy: -20.393 flat angles C4'-P-C4' energy: -22.612 flat angles P-C4'-P energy: -16.100 tors. eta vs tors. theta energy: -20.231 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -484.909108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.909108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.959020 (E_RNA) where: Base-Base interactions energy: -336.115 where: short stacking energy: -150.676 Base-Backbone interact. energy: -0.064 local terms energy: -148.779552 where: bonds (distance) C4'-P energy: -27.993 bonds (distance) P-C4' energy: -26.208 flat angles C4'-P-C4' energy: -28.645 flat angles P-C4'-P energy: -20.451 tors. eta vs tors. theta energy: -45.483 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: 10 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -488.470078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.470078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.693504 (E_RNA) where: Base-Base interactions energy: -333.922 where: short stacking energy: -150.838 Base-Backbone interact. energy: -0.545 local terms energy: -154.226243 where: bonds (distance) C4'-P energy: -27.575 bonds (distance) P-C4' energy: -29.588 flat angles C4'-P-C4' energy: -30.055 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -43.070 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -458.775631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.775631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.918126 (E_RNA) where: Base-Base interactions energy: -318.309 where: short stacking energy: -144.640 Base-Backbone interact. energy: -0.079 local terms energy: -140.529743 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -29.035 flat angles P-C4'-P energy: -20.473 tors. eta vs tors. theta energy: -40.508 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: 5 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -464.008621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.008621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.093393 (E_RNA) where: Base-Base interactions energy: -316.521 where: short stacking energy: -146.460 Base-Backbone interact. energy: -0.014 local terms energy: -147.558441 where: bonds (distance) C4'-P energy: -28.801 bonds (distance) P-C4' energy: -21.093 flat angles C4'-P-C4' energy: -31.501 flat angles P-C4'-P energy: -20.199 tors. eta vs tors. theta energy: -45.965 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: 7 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -420.129685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.129685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.183518 (E_RNA) where: Base-Base interactions energy: -277.103 where: short stacking energy: -123.968 Base-Backbone interact. energy: 1.493 local terms energy: -144.573785 where: bonds (distance) C4'-P energy: -27.995 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: -38.016 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -403.103956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.103956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.151366 (E_RNA) where: Base-Base interactions energy: -272.292 where: short stacking energy: -119.385 Base-Backbone interact. energy: -0.236 local terms energy: -130.623592 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -21.357 flat angles C4'-P-C4' energy: -29.186 flat angles P-C4'-P energy: -18.214 tors. eta vs tors. theta energy: -35.873 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -348.508120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.508120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.667028 (E_RNA) where: Base-Base interactions energy: -239.471 where: short stacking energy: -103.913 Base-Backbone interact. energy: -0.004 local terms energy: -109.192099 where: bonds (distance) C4'-P energy: -16.352 bonds (distance) P-C4' energy: -26.964 flat angles C4'-P-C4' energy: -20.155 flat angles P-C4'-P energy: -16.067 tors. eta vs tors. theta energy: -29.655 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: 9 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -310.583445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.583445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.633500 (E_RNA) where: Base-Base interactions energy: -211.542 where: short stacking energy: -96.046 Base-Backbone interact. energy: 0.122 local terms energy: -99.214057 where: bonds (distance) C4'-P energy: -23.677 bonds (distance) P-C4' energy: -20.471 flat angles C4'-P-C4' energy: -22.427 flat angles P-C4'-P energy: -15.417 tors. eta vs tors. theta energy: -17.223 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -318.856312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.856312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.003650 (E_RNA) where: Base-Base interactions energy: -207.020 where: short stacking energy: -82.654 Base-Backbone interact. energy: 0.014 local terms energy: -111.997901 where: bonds (distance) C4'-P energy: -26.588 bonds (distance) P-C4' energy: -24.930 flat angles C4'-P-C4' energy: -26.324 flat angles P-C4'-P energy: -17.148 tors. eta vs tors. theta energy: -17.007 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -294.429525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.429525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.444394 (E_RNA) where: Base-Base interactions energy: -194.752 where: short stacking energy: -90.072 Base-Backbone interact. energy: -0.053 local terms energy: -99.638719 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -20.463 flat angles C4'-P-C4' energy: -24.909 flat angles P-C4'-P energy: -11.718 tors. eta vs tors. theta energy: -18.620 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -493.261727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.261727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.323906 (E_RNA) where: Base-Base interactions energy: -345.790 where: short stacking energy: -161.462 Base-Backbone interact. energy: -0.211 local terms energy: -147.322441 where: bonds (distance) C4'-P energy: -23.547 bonds (distance) P-C4' energy: -29.000 flat angles C4'-P-C4' energy: -30.146 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: -45.078 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -482.129980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.129980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.210396 (E_RNA) where: Base-Base interactions energy: -331.737 where: short stacking energy: -156.135 Base-Backbone interact. energy: 0.031 local terms energy: -150.504983 where: bonds (distance) C4'-P energy: -25.836 bonds (distance) P-C4' energy: -29.807 flat angles C4'-P-C4' energy: -31.528 flat angles P-C4'-P energy: -17.984 tors. eta vs tors. theta energy: -45.351 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: 5 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -467.065869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.065869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.083216 (E_RNA) where: Base-Base interactions energy: -327.850 where: short stacking energy: -153.601 Base-Backbone interact. energy: -0.004 local terms energy: -139.229032 where: bonds (distance) C4'-P energy: -19.576 bonds (distance) P-C4' energy: -24.670 flat angles C4'-P-C4' energy: -33.558 flat angles P-C4'-P energy: -19.231 tors. eta vs tors. theta energy: -42.193 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: 4 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -447.501277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.501277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.602246 (E_RNA) where: Base-Base interactions energy: -305.832 where: short stacking energy: -144.160 Base-Backbone interact. energy: -0.114 local terms energy: -141.656202 where: bonds (distance) C4'-P energy: -28.333 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -28.037 flat angles P-C4'-P energy: -20.359 tors. eta vs tors. theta energy: -41.728 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: 8 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -405.672138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.672138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.678049 (E_RNA) where: Base-Base interactions energy: -266.603 where: short stacking energy: -129.084 Base-Backbone interact. energy: -0.558 local terms energy: -138.516436 where: bonds (distance) C4'-P energy: -21.041 bonds (distance) P-C4' energy: -29.604 flat angles C4'-P-C4' energy: -28.998 flat angles P-C4'-P energy: -23.500 tors. eta vs tors. theta energy: -35.373 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: 112 Temperature: 1.150000 Total energy: -416.549659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.549659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.567690 (E_RNA) where: Base-Base interactions energy: -274.239 where: short stacking energy: -125.828 Base-Backbone interact. energy: -0.229 local terms energy: -142.100122 where: bonds (distance) C4'-P energy: -27.890 bonds (distance) P-C4' energy: -28.607 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -15.328 tors. eta vs tors. theta energy: -39.644 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: 2 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -357.130003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.130003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.596091 (E_RNA) where: Base-Base interactions energy: -233.147 where: short stacking energy: -108.522 Base-Backbone interact. energy: -0.134 local terms energy: -124.314315 where: bonds (distance) C4'-P energy: -26.909 bonds (distance) P-C4' energy: -28.449 flat angles C4'-P-C4' energy: -26.842 flat angles P-C4'-P energy: -17.039 tors. eta vs tors. theta energy: -25.076 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: 8, replica: 9 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -321.066822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.066822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.099149 (E_RNA) where: Base-Base interactions energy: -207.729 where: short stacking energy: -95.408 Base-Backbone interact. energy: -0.309 local terms energy: -113.061349 where: bonds (distance) C4'-P energy: -17.141 bonds (distance) P-C4' energy: -22.344 flat angles C4'-P-C4' energy: -30.624 flat angles P-C4'-P energy: -18.004 tors. eta vs tors. theta energy: -24.948 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: 6 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -327.895583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.895583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.895583 (E_RNA) where: Base-Base interactions energy: -221.093 where: short stacking energy: -95.854 Base-Backbone interact. energy: -0.315 local terms energy: -106.486830 where: bonds (distance) C4'-P energy: -22.622 bonds (distance) P-C4' energy: -20.766 flat angles C4'-P-C4' energy: -32.186 flat angles P-C4'-P energy: -10.173 tors. eta vs tors. theta energy: -20.740 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -270.102331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.102331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.459562 (E_RNA) where: Base-Base interactions energy: -178.431 where: short stacking energy: -79.565 Base-Backbone interact. energy: -0.169 local terms energy: -91.859480 where: bonds (distance) C4'-P energy: -15.140 bonds (distance) P-C4' energy: -26.035 flat angles C4'-P-C4' energy: -15.153 flat angles P-C4'-P energy: -17.356 tors. eta vs tors. theta energy: -18.175 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: 10 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -500.145197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.145197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.145197 (E_RNA) where: Base-Base interactions energy: -345.189 where: short stacking energy: -159.218 Base-Backbone interact. energy: -0.016 local terms energy: -154.940587 where: bonds (distance) C4'-P energy: -20.508 bonds (distance) P-C4' energy: -29.446 flat angles C4'-P-C4' energy: -33.154 flat angles P-C4'-P energy: -24.660 tors. eta vs tors. theta energy: -47.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -486.752983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.752983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.870309 (E_RNA) where: Base-Base interactions energy: -329.671 where: short stacking energy: -151.145 Base-Backbone interact. energy: -1.070 local terms energy: -156.129424 where: bonds (distance) C4'-P energy: -27.156 bonds (distance) P-C4' energy: -30.311 flat angles C4'-P-C4' energy: -32.174 flat angles P-C4'-P energy: -18.077 tors. eta vs tors. theta energy: -48.410 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: 5 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -463.636703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.636703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.847789 (E_RNA) where: Base-Base interactions energy: -314.063 where: short stacking energy: -145.261 Base-Backbone interact. energy: -0.218 local terms energy: -149.566517 where: bonds (distance) C4'-P energy: -26.225 bonds (distance) P-C4' energy: -25.933 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -44.107 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -450.682210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.682210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.722345 (E_RNA) where: Base-Base interactions energy: -303.585 where: short stacking energy: -134.734 Base-Backbone interact. energy: -0.068 local terms energy: -147.069227 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -27.450 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -41.989 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: 8 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -451.796523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.796523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.301641 (E_RNA) where: Base-Base interactions energy: -306.643 where: short stacking energy: -137.072 Base-Backbone interact. energy: -0.003 local terms energy: -145.656045 where: bonds (distance) C4'-P energy: -25.612 bonds (distance) P-C4' energy: -29.417 flat angles C4'-P-C4' energy: -28.871 flat angles P-C4'-P energy: -19.718 tors. eta vs tors. theta energy: -42.038 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -413.148182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.148182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.208068 (E_RNA) where: Base-Base interactions energy: -281.680 where: short stacking energy: -130.858 Base-Backbone interact. energy: -0.160 local terms energy: -131.368199 where: bonds (distance) C4'-P energy: -21.280 bonds (distance) P-C4' energy: -28.256 flat angles C4'-P-C4' energy: -26.965 flat angles P-C4'-P energy: -17.438 tors. eta vs tors. theta energy: -37.430 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: 2 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -373.727947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.727947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.042618 (E_RNA) where: Base-Base interactions energy: -255.251 where: short stacking energy: -129.469 Base-Backbone interact. energy: -0.277 local terms energy: -118.514761 where: bonds (distance) C4'-P energy: -19.147 bonds (distance) P-C4' energy: -21.229 flat angles C4'-P-C4' energy: -25.833 flat angles P-C4'-P energy: -19.828 tors. eta vs tors. theta energy: -32.477 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: 8, replica: 9 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -303.463770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.463770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.530848 (E_RNA) where: Base-Base interactions energy: -196.075 where: short stacking energy: -100.398 Base-Backbone interact. energy: 0.404 local terms energy: -107.859806 where: bonds (distance) C4'-P energy: -25.326 bonds (distance) P-C4' energy: -15.148 flat angles C4'-P-C4' energy: -27.417 flat angles P-C4'-P energy: -18.082 tors. eta vs tors. theta energy: -21.887 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -315.718042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.718042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.723476 (E_RNA) where: Base-Base interactions energy: -201.325 where: short stacking energy: -92.836 Base-Backbone interact. energy: -0.886 local terms energy: -113.512402 where: bonds (distance) C4'-P energy: -20.187 bonds (distance) P-C4' energy: -28.165 flat angles C4'-P-C4' energy: -25.897 flat angles P-C4'-P energy: -15.419 tors. eta vs tors. theta energy: -23.844 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: 10, replica: 1 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -273.800207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.800207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.091242 (E_RNA) where: Base-Base interactions energy: -179.250 where: short stacking energy: -81.322 Base-Backbone interact. energy: 0.905 local terms energy: -95.745881 where: bonds (distance) C4'-P energy: -21.642 bonds (distance) P-C4' energy: -23.854 flat angles C4'-P-C4' energy: -20.045 flat angles P-C4'-P energy: -11.025 tors. eta vs tors. theta energy: -19.180 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: 114 Temperature: 0.900000 Total energy: -488.317401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.317401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.327668 (E_RNA) where: Base-Base interactions energy: -339.231 where: short stacking energy: -159.182 Base-Backbone interact. energy: -0.001 local terms energy: -149.094878 where: bonds (distance) C4'-P energy: -26.999 bonds (distance) P-C4' energy: -18.473 flat angles C4'-P-C4' energy: -34.791 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -47.312 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: 10 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -479.157390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.157390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.253754 (E_RNA) where: Base-Base interactions energy: -333.514 where: short stacking energy: -146.717 Base-Backbone interact. energy: -0.021 local terms energy: -145.719158 where: bonds (distance) C4'-P energy: -21.752 bonds (distance) P-C4' energy: -28.460 flat angles C4'-P-C4' energy: -31.756 flat angles P-C4'-P energy: -19.416 tors. eta vs tors. theta energy: -44.334 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -424.324624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.324624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.538269 (E_RNA) where: Base-Base interactions energy: -287.673 where: short stacking energy: -131.391 Base-Backbone interact. energy: -0.555 local terms energy: -136.310611 where: bonds (distance) C4'-P energy: -20.706 bonds (distance) P-C4' energy: -27.344 flat angles C4'-P-C4' energy: -30.960 flat angles P-C4'-P energy: -18.686 tors. eta vs tors. theta energy: -38.615 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -467.132115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.132115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.218679 (E_RNA) where: Base-Base interactions energy: -320.328 where: short stacking energy: -149.939 Base-Backbone interact. energy: -0.065 local terms energy: -146.826074 where: bonds (distance) C4'-P energy: -29.428 bonds (distance) P-C4' energy: -23.872 flat angles C4'-P-C4' energy: -30.355 flat angles P-C4'-P energy: -18.277 tors. eta vs tors. theta energy: -44.894 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -460.046913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.046913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.191450 (E_RNA) where: Base-Base interactions energy: -311.225 where: short stacking energy: -148.603 Base-Backbone interact. energy: -0.299 local terms energy: -148.666953 where: bonds (distance) C4'-P energy: -24.780 bonds (distance) P-C4' energy: -28.133 flat angles C4'-P-C4' energy: -30.137 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -43.957 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: 7 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -407.005563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.005563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.271459 (E_RNA) where: Base-Base interactions energy: -278.064 where: short stacking energy: -124.955 Base-Backbone interact. energy: 0.106 local terms energy: -129.313203 where: bonds (distance) C4'-P energy: -24.994 bonds (distance) P-C4' energy: -30.297 flat angles C4'-P-C4' energy: -20.508 flat angles P-C4'-P energy: -17.042 tors. eta vs tors. theta energy: -36.472 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: 2 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -367.362006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.362006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.837757 (E_RNA) where: Base-Base interactions energy: -243.325 where: short stacking energy: -106.562 Base-Backbone interact. energy: -0.904 local terms energy: -123.608634 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -23.867 flat angles C4'-P-C4' energy: -28.315 flat angles P-C4'-P energy: -17.379 tors. eta vs tors. theta energy: -30.446 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: 9 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -313.499938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.499938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.590893 (E_RNA) where: Base-Base interactions energy: -198.362 where: short stacking energy: -89.442 Base-Backbone interact. energy: -0.235 local terms energy: -114.993996 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -25.089 flat angles C4'-P-C4' energy: -31.092 flat angles P-C4'-P energy: -14.943 tors. eta vs tors. theta energy: -19.383 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: 6 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -329.178677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.178677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.271098 (E_RNA) where: Base-Base interactions energy: -217.459 where: short stacking energy: -91.741 Base-Backbone interact. energy: -0.495 local terms energy: -111.316776 where: bonds (distance) C4'-P energy: -21.766 bonds (distance) P-C4' energy: -21.807 flat angles C4'-P-C4' energy: -27.642 flat angles P-C4'-P energy: -21.173 tors. eta vs tors. theta energy: -18.929 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: 1 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -327.852626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.852626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.055350 (E_RNA) where: Base-Base interactions energy: -227.937 where: short stacking energy: -99.533 Base-Backbone interact. energy: 1.331 local terms energy: -101.450005 where: bonds (distance) C4'-P energy: -16.533 bonds (distance) P-C4' energy: -26.718 flat angles C4'-P-C4' energy: -19.288 flat angles P-C4'-P energy: -16.851 tors. eta vs tors. theta energy: -22.060 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: 115 Temperature: 0.900000 Total energy: -499.356981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.356981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.356981 (E_RNA) where: Base-Base interactions energy: -336.090 where: short stacking energy: -155.315 Base-Backbone interact. energy: -0.012 local terms energy: -163.255365 where: bonds (distance) C4'-P energy: -31.553 bonds (distance) P-C4' energy: -29.781 flat angles C4'-P-C4' energy: -32.976 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -45.362 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: 2, replica: 10 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -477.750664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.750664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.785265 (E_RNA) where: Base-Base interactions energy: -330.054 where: short stacking energy: -152.345 Base-Backbone interact. energy: -0.072 local terms energy: -147.659666 where: bonds (distance) C4'-P energy: -27.368 bonds (distance) P-C4' energy: -22.702 flat angles C4'-P-C4' energy: -30.904 flat angles P-C4'-P energy: -21.324 tors. eta vs tors. theta energy: -45.362 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: 4 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -427.408543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.408543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.444561 (E_RNA) where: Base-Base interactions energy: -294.152 where: short stacking energy: -135.194 Base-Backbone interact. energy: -0.943 local terms energy: -132.348972 where: bonds (distance) C4'-P energy: -21.426 bonds (distance) P-C4' energy: -27.777 flat angles C4'-P-C4' energy: -30.932 flat angles P-C4'-P energy: -17.163 tors. eta vs tors. theta energy: -35.050 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -457.748608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.748608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.777487 (E_RNA) where: Base-Base interactions energy: -310.034 where: short stacking energy: -143.543 Base-Backbone interact. energy: -0.069 local terms energy: -147.674666 where: bonds (distance) C4'-P energy: -28.754 bonds (distance) P-C4' energy: -26.704 flat angles C4'-P-C4' energy: -30.060 flat angles P-C4'-P energy: -20.755 tors. eta vs tors. theta energy: -41.401 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -440.539091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.539091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.804053 (E_RNA) where: Base-Base interactions energy: -300.780 where: short stacking energy: -141.894 Base-Backbone interact. energy: -0.005 local terms energy: -140.019395 where: bonds (distance) C4'-P energy: -27.148 bonds (distance) P-C4' energy: -18.397 flat angles C4'-P-C4' energy: -30.037 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -43.645 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: 6, replica: 7 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -401.340597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.340597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.355435 (E_RNA) where: Base-Base interactions energy: -270.792 where: short stacking energy: -127.137 Base-Backbone interact. energy: -0.081 local terms energy: -130.482142 where: bonds (distance) C4'-P energy: -24.503 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -23.920 flat angles P-C4'-P energy: -17.669 tors. eta vs tors. theta energy: -36.835 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: 7, replica: 2 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -340.299941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.299941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.533930 (E_RNA) where: Base-Base interactions energy: -217.750 where: short stacking energy: -98.697 Base-Backbone interact. energy: -0.424 local terms energy: -122.359472 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -27.949 flat angles P-C4'-P energy: -17.454 tors. eta vs tors. theta energy: -28.290 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: 8, replica: 6 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -300.153999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.153999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.170277 (E_RNA) where: Base-Base interactions energy: -203.613 where: short stacking energy: -88.119 Base-Backbone interact. energy: -0.542 local terms energy: -96.014576 where: bonds (distance) C4'-P energy: -20.351 bonds (distance) P-C4' energy: -25.046 flat angles C4'-P-C4' energy: -21.598 flat angles P-C4'-P energy: -12.578 tors. eta vs tors. theta energy: -16.441 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: 9 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -285.333234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.333234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.552413 (E_RNA) where: Base-Base interactions energy: -172.088 where: short stacking energy: -74.707 Base-Backbone interact. energy: -0.216 local terms energy: -113.248961 where: bonds (distance) C4'-P energy: -25.749 bonds (distance) P-C4' energy: -31.331 flat angles C4'-P-C4' energy: -28.690 flat angles P-C4'-P energy: -11.613 tors. eta vs tors. theta energy: -15.867 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: 10, replica: 1 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -306.170706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.170706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.270633 (E_RNA) where: Base-Base interactions energy: -208.464 where: short stacking energy: -91.645 Base-Backbone interact. energy: -0.256 local terms energy: -97.550734 where: bonds (distance) C4'-P energy: -24.602 bonds (distance) P-C4' energy: -24.902 flat angles C4'-P-C4' energy: -23.191 flat angles P-C4'-P energy: -10.322 tors. eta vs tors. theta energy: -14.533 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -503.036553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.036553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.127031 (E_RNA) where: Base-Base interactions energy: -350.934 where: short stacking energy: -160.393 Base-Backbone interact. energy: -0.100 local terms energy: -152.093452 where: bonds (distance) C4'-P energy: -28.849 bonds (distance) P-C4' energy: -31.925 flat angles C4'-P-C4' energy: -26.472 flat angles P-C4'-P energy: -17.319 tors. eta vs tors. theta energy: -47.527 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -495.684340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.684340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.919889 (E_RNA) where: Base-Base interactions energy: -340.630 where: short stacking energy: -160.312 Base-Backbone interact. energy: -0.001 local terms energy: -155.289023 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -27.987 flat angles C4'-P-C4' energy: -30.404 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -48.045 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: 5 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -466.752293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.752293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.014203 (E_RNA) where: Base-Base interactions energy: -314.075 where: short stacking energy: -142.365 Base-Backbone interact. energy: -0.249 local terms energy: -152.689729 where: bonds (distance) C4'-P energy: -24.749 bonds (distance) P-C4' energy: -30.087 flat angles C4'-P-C4' energy: -33.502 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -42.638 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -452.836161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.836161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.867414 (E_RNA) where: Base-Base interactions energy: -311.622 where: short stacking energy: -140.638 Base-Backbone interact. energy: -0.722 local terms energy: -140.523333 where: bonds (distance) C4'-P energy: -23.173 bonds (distance) P-C4' energy: -27.736 flat angles C4'-P-C4' energy: -28.920 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -38.982 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -408.140117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.140117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.159919 (E_RNA) where: Base-Base interactions energy: -275.370 where: short stacking energy: -118.840 Base-Backbone interact. energy: -0.202 local terms energy: -132.588280 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -27.365 flat angles C4'-P-C4' energy: -24.966 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -30.737 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: 7 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -386.098555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.098555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.142535 (E_RNA) where: Base-Base interactions energy: -270.623 where: short stacking energy: -117.613 Base-Backbone interact. energy: -0.262 local terms energy: -115.257241 where: bonds (distance) C4'-P energy: -17.990 bonds (distance) P-C4' energy: -21.535 flat angles C4'-P-C4' energy: -28.602 flat angles P-C4'-P energy: -15.720 tors. eta vs tors. theta energy: -31.410 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: 2 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -358.279371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.279371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.633932 (E_RNA) where: Base-Base interactions energy: -233.941 where: short stacking energy: -107.034 Base-Backbone interact. energy: 0.457 local terms energy: -125.150184 where: bonds (distance) C4'-P energy: -19.834 bonds (distance) P-C4' energy: -25.623 flat angles C4'-P-C4' energy: -30.001 flat angles P-C4'-P energy: -13.298 tors. eta vs tors. theta energy: -36.395 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -325.364927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.364927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.821100 (E_RNA) where: Base-Base interactions energy: -218.881 where: short stacking energy: -104.353 Base-Backbone interact. energy: -0.050 local terms energy: -106.889594 where: bonds (distance) C4'-P energy: -21.642 bonds (distance) P-C4' energy: -28.629 flat angles C4'-P-C4' energy: -13.554 flat angles P-C4'-P energy: -17.564 tors. eta vs tors. theta energy: -25.501 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: 9, replica: 1 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -326.550590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.550590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.585834 (E_RNA) where: Base-Base interactions energy: -211.500 where: short stacking energy: -98.473 Base-Backbone interact. energy: -0.477 local terms energy: -114.608379 where: bonds (distance) C4'-P energy: -28.679 bonds (distance) P-C4' energy: -30.099 flat angles C4'-P-C4' energy: -19.241 flat angles P-C4'-P energy: -19.488 tors. eta vs tors. theta energy: -17.101 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -273.702265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.702265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.889293 (E_RNA) where: Base-Base interactions energy: -172.927 where: short stacking energy: -72.975 Base-Backbone interact. energy: -0.407 local terms energy: -100.556065 where: bonds (distance) C4'-P energy: -21.808 bonds (distance) P-C4' energy: -27.989 flat angles C4'-P-C4' energy: -27.175 flat angles P-C4'-P energy: -15.313 tors. eta vs tors. theta energy: -8.271 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: 10 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -490.754085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.754085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.787521 (E_RNA) where: Base-Base interactions energy: -333.091 where: short stacking energy: -154.725 Base-Backbone interact. energy: -0.006 local terms energy: -157.690386 where: bonds (distance) C4'-P energy: -29.136 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -31.517 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -48.090 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: 117 Temperature: 0.950000 Total energy: -485.234021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.234021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.303622 (E_RNA) where: Base-Base interactions energy: -331.992 where: short stacking energy: -158.442 Base-Backbone interact. energy: -0.293 local terms energy: -153.019155 where: bonds (distance) C4'-P energy: -25.238 bonds (distance) P-C4' energy: -31.184 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -43.503 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: 5 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -478.523891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.523891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.760525 (E_RNA) where: Base-Base interactions energy: -329.596 where: short stacking energy: -150.686 Base-Backbone interact. energy: -0.007 local terms energy: -149.157875 where: bonds (distance) C4'-P energy: -25.401 bonds (distance) P-C4' energy: -26.824 flat angles C4'-P-C4' energy: -30.521 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -45.168 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: 4, replica: 4 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -467.706324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.706324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.759831 (E_RNA) where: Base-Base interactions energy: -324.026 where: short stacking energy: -143.514 Base-Backbone interact. energy: -0.026 local terms energy: -143.708133 where: bonds (distance) C4'-P energy: -28.223 bonds (distance) P-C4' energy: -25.686 flat angles C4'-P-C4' energy: -27.507 flat angles P-C4'-P energy: -20.359 tors. eta vs tors. theta energy: -41.933 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: 117 Temperature: 1.100000 Total energy: -417.859971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.859971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.948478 (E_RNA) where: Base-Base interactions energy: -279.790 where: short stacking energy: -126.733 Base-Backbone interact. energy: 1.079 local terms energy: -139.236882 where: bonds (distance) C4'-P energy: -24.138 bonds (distance) P-C4' energy: -25.352 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -35.721 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: 117 Temperature: 1.150000 Total energy: -395.798514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.798514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.947971 (E_RNA) where: Base-Base interactions energy: -265.766 where: short stacking energy: -124.585 Base-Backbone interact. energy: -0.077 local terms energy: -130.105067 where: bonds (distance) C4'-P energy: -24.527 bonds (distance) P-C4' energy: -23.630 flat angles C4'-P-C4' energy: -28.716 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: -33.152 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: 7 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -389.492838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.492838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.535118 (E_RNA) where: Base-Base interactions energy: -271.271 where: short stacking energy: -116.953 Base-Backbone interact. energy: -0.012 local terms energy: -118.251576 where: bonds (distance) C4'-P energy: -20.384 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -24.713 flat angles P-C4'-P energy: -14.545 tors. eta vs tors. theta energy: -30.243 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -330.013323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.013323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.118820 (E_RNA) where: Base-Base interactions energy: -212.282 where: short stacking energy: -97.785 Base-Backbone interact. energy: -0.293 local terms energy: -117.543654 where: bonds (distance) C4'-P energy: -23.344 bonds (distance) P-C4' energy: -23.181 flat angles C4'-P-C4' energy: -27.981 flat angles P-C4'-P energy: -16.615 tors. eta vs tors. theta energy: -26.423 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -326.104903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.104903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.307356 (E_RNA) where: Base-Base interactions energy: -214.131 where: short stacking energy: -93.201 Base-Backbone interact. energy: -0.148 local terms energy: -112.028922 where: bonds (distance) C4'-P energy: -19.016 bonds (distance) P-C4' energy: -29.069 flat angles C4'-P-C4' energy: -24.797 flat angles P-C4'-P energy: -17.196 tors. eta vs tors. theta energy: -21.951 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: 9 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -273.169488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.169488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.272715 (E_RNA) where: Base-Base interactions energy: -175.948 where: short stacking energy: -78.091 Base-Backbone interact. energy: -0.374 local terms energy: -96.950956 where: bonds (distance) C4'-P energy: -25.699 bonds (distance) P-C4' energy: -18.590 flat angles C4'-P-C4' energy: -22.353 flat angles P-C4'-P energy: -9.507 tors. eta vs tors. theta energy: -20.803 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -489.587225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.587225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.713744 (E_RNA) where: Base-Base interactions energy: -335.187 where: short stacking energy: -151.890 Base-Backbone interact. energy: -0.233 local terms energy: -154.293826 where: bonds (distance) C4'-P energy: -25.645 bonds (distance) P-C4' energy: -27.102 flat angles C4'-P-C4' energy: -32.573 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: -45.307 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: 3 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -478.008020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.008020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.110423 (E_RNA) where: Base-Base interactions energy: -326.602 where: short stacking energy: -155.736 Base-Backbone interact. energy: -0.032 local terms energy: -151.476638 where: bonds (distance) C4'-P energy: -29.749 bonds (distance) P-C4' energy: -21.850 flat angles C4'-P-C4' energy: -33.881 flat angles P-C4'-P energy: -19.248 tors. eta vs tors. theta energy: -46.749 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: 5 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -475.058259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.058259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.120153 (E_RNA) where: Base-Base interactions energy: -327.958 where: short stacking energy: -156.121 Base-Backbone interact. energy: -0.045 local terms energy: -147.117023 where: bonds (distance) C4'-P energy: -22.143 bonds (distance) P-C4' energy: -28.010 flat angles C4'-P-C4' energy: -27.977 flat angles P-C4'-P energy: -22.302 tors. eta vs tors. theta energy: -46.685 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -467.278265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.278265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.400319 (E_RNA) where: Base-Base interactions energy: -319.728 where: short stacking energy: -145.678 Base-Backbone interact. energy: -0.353 local terms energy: -147.319121 where: bonds (distance) C4'-P energy: -27.471 bonds (distance) P-C4' energy: -23.642 flat angles C4'-P-C4' energy: -31.602 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -42.050 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -406.403797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.403797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.549372 (E_RNA) where: Base-Base interactions energy: -276.336 where: short stacking energy: -123.252 Base-Backbone interact. energy: -0.435 local terms energy: -129.778253 where: bonds (distance) C4'-P energy: -23.164 bonds (distance) P-C4' energy: -27.296 flat angles C4'-P-C4' energy: -26.905 flat angles P-C4'-P energy: -16.914 tors. eta vs tors. theta energy: -35.499 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: 118 Temperature: 1.150000 Total energy: -404.289208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.289208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.435611 (E_RNA) where: Base-Base interactions energy: -278.534 where: short stacking energy: -134.399 Base-Backbone interact. energy: -1.926 local terms energy: -123.975273 where: bonds (distance) C4'-P energy: -22.714 bonds (distance) P-C4' energy: -24.461 flat angles C4'-P-C4' energy: -24.978 flat angles P-C4'-P energy: -15.638 tors. eta vs tors. theta energy: -36.185 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -398.058064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.058064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.139845 (E_RNA) where: Base-Base interactions energy: -276.435 where: short stacking energy: -122.485 Base-Backbone interact. energy: -0.333 local terms energy: -121.371486 where: bonds (distance) C4'-P energy: -22.599 bonds (distance) P-C4' energy: -20.053 flat angles C4'-P-C4' energy: -29.129 flat angles P-C4'-P energy: -12.792 tors. eta vs tors. theta energy: -36.798 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: 1 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -328.103109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.103109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.467244 (E_RNA) where: Base-Base interactions energy: -207.905 where: short stacking energy: -95.688 Base-Backbone interact. energy: -0.506 local terms energy: -120.057076 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -28.401 flat angles P-C4'-P energy: -17.542 tors. eta vs tors. theta energy: -25.203 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: 9, replica: 6 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -350.311921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.311921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.476760 (E_RNA) where: Base-Base interactions energy: -236.622 where: short stacking energy: -110.517 Base-Backbone interact. energy: -0.056 local terms energy: -113.798882 where: bonds (distance) C4'-P energy: -25.196 bonds (distance) P-C4' energy: -22.578 flat angles C4'-P-C4' energy: -19.901 flat angles P-C4'-P energy: -14.622 tors. eta vs tors. theta energy: -31.502 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: 9 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -289.656588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.656588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.770917 (E_RNA) where: Base-Base interactions energy: -195.507 where: short stacking energy: -81.520 Base-Backbone interact. energy: 3.154 local terms energy: -97.418638 where: bonds (distance) C4'-P energy: -25.418 bonds (distance) P-C4' energy: -16.503 flat angles C4'-P-C4' energy: -23.977 flat angles P-C4'-P energy: -17.859 tors. eta vs tors. theta energy: -13.663 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -490.720535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.720535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.755092 (E_RNA) where: Base-Base interactions energy: -335.231 where: short stacking energy: -155.125 Base-Backbone interact. energy: -0.754 local terms energy: -154.769606 where: bonds (distance) C4'-P energy: -27.828 bonds (distance) P-C4' energy: -27.155 flat angles C4'-P-C4' energy: -33.678 flat angles P-C4'-P energy: -21.086 tors. eta vs tors. theta energy: -45.023 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: 119 Temperature: 0.950000 Total energy: -472.721362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.721362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.752207 (E_RNA) where: Base-Base interactions energy: -320.557 where: short stacking energy: -142.199 Base-Backbone interact. energy: -0.632 local terms energy: -151.563515 where: bonds (distance) C4'-P energy: -21.130 bonds (distance) P-C4' energy: -31.035 flat angles C4'-P-C4' energy: -32.764 flat angles P-C4'-P energy: -24.709 tors. eta vs tors. theta energy: -41.925 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -472.954502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.954502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.010719 (E_RNA) where: Base-Base interactions energy: -312.889 where: short stacking energy: -148.758 Base-Backbone interact. energy: -0.034 local terms energy: -160.088061 where: bonds (distance) C4'-P energy: -30.965 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -32.130 flat angles P-C4'-P energy: -24.539 tors. eta vs tors. theta energy: -46.050 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: 4 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -467.169238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.169238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.184145 (E_RNA) where: Base-Base interactions energy: -320.406 where: short stacking energy: -141.554 Base-Backbone interact. energy: -0.004 local terms energy: -146.773373 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -28.891 flat angles C4'-P-C4' energy: -29.921 flat angles P-C4'-P energy: -24.198 tors. eta vs tors. theta energy: -40.080 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: 119 Temperature: 1.100000 Total energy: -403.573696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.573696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.672587 (E_RNA) where: Base-Base interactions energy: -270.824 where: short stacking energy: -127.994 Base-Backbone interact. energy: -0.070 local terms energy: -132.778883 where: bonds (distance) C4'-P energy: -28.830 bonds (distance) P-C4' energy: -22.027 flat angles C4'-P-C4' energy: -29.454 flat angles P-C4'-P energy: -17.644 tors. eta vs tors. theta energy: -34.825 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: 119 Temperature: 1.150000 Total energy: -377.561064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.561064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.886737 (E_RNA) where: Base-Base interactions energy: -259.670 where: short stacking energy: -129.456 Base-Backbone interact. energy: -0.258 local terms energy: -117.958773 where: bonds (distance) C4'-P energy: -18.209 bonds (distance) P-C4' energy: -19.802 flat angles C4'-P-C4' energy: -28.257 flat angles P-C4'-P energy: -18.221 tors. eta vs tors. theta energy: -33.470 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: 7 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -409.224804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.224804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.508013 (E_RNA) where: Base-Base interactions energy: -274.291 where: short stacking energy: -126.259 Base-Backbone interact. energy: -0.579 local terms energy: -134.638569 where: bonds (distance) C4'-P energy: -28.713 bonds (distance) P-C4' energy: -26.514 flat angles C4'-P-C4' energy: -27.130 flat angles P-C4'-P energy: -17.092 tors. eta vs tors. theta energy: -35.189 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: 8, replica: 6 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -335.340631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.340631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.564227 (E_RNA) where: Base-Base interactions energy: -229.523 where: short stacking energy: -104.333 Base-Backbone interact. energy: -0.132 local terms energy: -105.908927 where: bonds (distance) C4'-P energy: -22.337 bonds (distance) P-C4' energy: -19.978 flat angles C4'-P-C4' energy: -25.805 flat angles P-C4'-P energy: -13.633 tors. eta vs tors. theta energy: -24.156 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: 1 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -327.164940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.164940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.165341 (E_RNA) where: Base-Base interactions energy: -219.868 where: short stacking energy: -101.900 Base-Backbone interact. energy: -0.541 local terms energy: -106.756057 where: bonds (distance) C4'-P energy: -18.732 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -22.820 flat angles P-C4'-P energy: -16.065 tors. eta vs tors. theta energy: -22.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -286.294046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.294046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.335429 (E_RNA) where: Base-Base interactions energy: -187.917 where: short stacking energy: -86.763 Base-Backbone interact. energy: -0.273 local terms energy: -98.145564 where: bonds (distance) C4'-P energy: -21.998 bonds (distance) P-C4' energy: -16.754 flat angles C4'-P-C4' energy: -25.748 flat angles P-C4'-P energy: -18.083 tors. eta vs tors. theta energy: -15.562 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -487.293672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.293672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.318297 (E_RNA) where: Base-Base interactions energy: -332.882 where: short stacking energy: -153.269 Base-Backbone interact. energy: -0.414 local terms energy: -154.022038 where: bonds (distance) C4'-P energy: -24.804 bonds (distance) P-C4' energy: -27.300 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -23.909 tors. eta vs tors. theta energy: -45.953 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: 120 Temperature: 0.950000 Total energy: -489.234307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.234307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.263877 (E_RNA) where: Base-Base interactions energy: -338.217 where: short stacking energy: -151.070 Base-Backbone interact. energy: -0.034 local terms energy: -151.013144 where: bonds (distance) C4'-P energy: -28.718 bonds (distance) P-C4' energy: -25.938 flat angles C4'-P-C4' energy: -29.370 flat angles P-C4'-P energy: -21.851 tors. eta vs tors. theta energy: -45.137 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: 4 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -464.458956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.458956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.463635 (E_RNA) where: Base-Base interactions energy: -317.384 where: short stacking energy: -152.252 Base-Backbone interact. energy: -0.050 local terms energy: -147.029967 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -28.845 flat angles C4'-P-C4' energy: -29.341 flat angles P-C4'-P energy: -21.619 tors. eta vs tors. theta energy: -40.957 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -463.108368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.108368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.279587 (E_RNA) where: Base-Base interactions energy: -313.117 where: short stacking energy: -146.253 Base-Backbone interact. energy: -0.229 local terms energy: -149.933575 where: bonds (distance) C4'-P energy: -28.240 bonds (distance) P-C4' energy: -27.494 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -19.930 tors. eta vs tors. theta energy: -43.124 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: 2 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -412.629260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.629260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.905866 (E_RNA) where: Base-Base interactions energy: -267.754 where: short stacking energy: -134.101 Base-Backbone interact. energy: -0.911 local terms energy: -144.241562 where: bonds (distance) C4'-P energy: -24.899 bonds (distance) P-C4' energy: -29.109 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -36.142 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: 8 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -389.404718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.404718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.496488 (E_RNA) where: Base-Base interactions energy: -267.972 where: short stacking energy: -129.021 Base-Backbone interact. energy: -0.475 local terms energy: -121.049604 where: bonds (distance) C4'-P energy: -16.295 bonds (distance) P-C4' energy: -21.001 flat angles C4'-P-C4' energy: -26.962 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -35.796 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: 7 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -396.419865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.419865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.492972 (E_RNA) where: Base-Base interactions energy: -277.786 where: short stacking energy: -120.910 Base-Backbone interact. energy: 0.895 local terms energy: -119.602430 where: bonds (distance) C4'-P energy: -15.108 bonds (distance) P-C4' energy: -23.372 flat angles C4'-P-C4' energy: -23.713 flat angles P-C4'-P energy: -19.306 tors. eta vs tors. theta energy: -38.104 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: 6 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -337.618194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.618194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.813387 (E_RNA) where: Base-Base interactions energy: -217.259 where: short stacking energy: -95.541 Base-Backbone interact. energy: 0.006 local terms energy: -120.560670 where: bonds (distance) C4'-P energy: -22.518 bonds (distance) P-C4' energy: -27.661 flat angles C4'-P-C4' energy: -31.213 flat angles P-C4'-P energy: -15.639 tors. eta vs tors. theta energy: -23.530 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: 120 Temperature: 1.300000 Total energy: -285.533959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.533959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.668131 (E_RNA) where: Base-Base interactions energy: -192.658 where: short stacking energy: -85.777 Base-Backbone interact. energy: -0.157 local terms energy: -92.852438 where: bonds (distance) C4'-P energy: -19.124 bonds (distance) P-C4' energy: -20.511 flat angles C4'-P-C4' energy: -19.717 flat angles P-C4'-P energy: -15.151 tors. eta vs tors. theta energy: -18.350 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: 120 Temperature: 1.350000 Total energy: -321.355182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.355182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.357003 (E_RNA) where: Base-Base interactions energy: -220.846 where: short stacking energy: -105.973 Base-Backbone interact. energy: 0.985 local terms energy: -101.495633 where: bonds (distance) C4'-P energy: -14.732 bonds (distance) P-C4' energy: -22.618 flat angles C4'-P-C4' energy: -27.158 flat angles P-C4'-P energy: -15.665 tors. eta vs tors. theta energy: -21.323 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -488.943021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.943021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.986173 (E_RNA) where: Base-Base interactions energy: -331.786 where: short stacking energy: -152.292 Base-Backbone interact. energy: -0.597 local terms energy: -156.602378 where: bonds (distance) C4'-P energy: -29.805 bonds (distance) P-C4' energy: -29.189 flat angles C4'-P-C4' energy: -30.505 flat angles P-C4'-P energy: -23.811 tors. eta vs tors. theta energy: -43.293 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: 2, replica: 3 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -479.444692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.444692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.531496 (E_RNA) where: Base-Base interactions energy: -337.746 where: short stacking energy: -147.283 Base-Backbone interact. energy: -0.219 local terms energy: -141.566823 where: bonds (distance) C4'-P energy: -28.767 bonds (distance) P-C4' energy: -21.428 flat angles C4'-P-C4' energy: -32.376 flat angles P-C4'-P energy: -18.945 tors. eta vs tors. theta energy: -40.051 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: 4 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -464.870530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.870530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.932335 (E_RNA) where: Base-Base interactions energy: -319.931 where: short stacking energy: -146.231 Base-Backbone interact. energy: -0.042 local terms energy: -144.959293 where: bonds (distance) C4'-P energy: -24.101 bonds (distance) P-C4' energy: -28.378 flat angles C4'-P-C4' energy: -28.866 flat angles P-C4'-P energy: -21.183 tors. eta vs tors. theta energy: -42.431 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: 5 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -460.342524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.342524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.414648 (E_RNA) where: Base-Base interactions energy: -315.070 where: short stacking energy: -145.137 Base-Backbone interact. energy: -0.181 local terms energy: -145.163671 where: bonds (distance) C4'-P energy: -30.460 bonds (distance) P-C4' energy: -17.206 flat angles C4'-P-C4' energy: -28.420 flat angles P-C4'-P energy: -21.399 tors. eta vs tors. theta energy: -47.678 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -418.408725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.408725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.408725 (E_RNA) where: Base-Base interactions energy: -281.572 where: short stacking energy: -131.529 Base-Backbone interact. energy: -0.106 local terms energy: -136.730830 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -28.225 flat angles C4'-P-C4' energy: -27.484 flat angles P-C4'-P energy: -17.616 tors. eta vs tors. theta energy: -39.763 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -409.379025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.379025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.392882 (E_RNA) where: Base-Base interactions energy: -288.989 where: short stacking energy: -128.313 Base-Backbone interact. energy: -0.126 local terms energy: -120.277483 where: bonds (distance) C4'-P energy: -19.743 bonds (distance) P-C4' energy: -24.202 flat angles C4'-P-C4' energy: -23.551 flat angles P-C4'-P energy: -16.708 tors. eta vs tors. theta energy: -36.073 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -391.004722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.004722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.146765 (E_RNA) where: Base-Base interactions energy: -268.407 where: short stacking energy: -114.731 Base-Backbone interact. energy: -0.262 local terms energy: -122.477908 where: bonds (distance) C4'-P energy: -22.664 bonds (distance) P-C4' energy: -27.385 flat angles C4'-P-C4' energy: -21.934 flat angles P-C4'-P energy: -18.146 tors. eta vs tors. theta energy: -32.349 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: 121 Temperature: 1.250000 Total energy: -349.295413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.295413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.404835 (E_RNA) where: Base-Base interactions energy: -241.033 where: short stacking energy: -110.502 Base-Backbone interact. energy: -1.884 local terms energy: -106.487855 where: bonds (distance) C4'-P energy: -16.464 bonds (distance) P-C4' energy: -18.477 flat angles C4'-P-C4' energy: -26.422 flat angles P-C4'-P energy: -17.560 tors. eta vs tors. theta energy: -27.564 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: 9 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -284.326265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.326265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.501066 (E_RNA) where: Base-Base interactions energy: -184.672 where: short stacking energy: -80.035 Base-Backbone interact. energy: -0.655 local terms energy: -99.174023 where: bonds (distance) C4'-P energy: -23.886 bonds (distance) P-C4' energy: -26.839 flat angles C4'-P-C4' energy: -24.873 flat angles P-C4'-P energy: -9.425 tors. eta vs tors. theta energy: -14.151 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -303.997566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.997566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.291114 (E_RNA) where: Base-Base interactions energy: -201.776 where: short stacking energy: -89.805 Base-Backbone interact. energy: -0.232 local terms energy: -102.282336 where: bonds (distance) C4'-P energy: -28.258 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -25.740 flat angles P-C4'-P energy: -16.046 tors. eta vs tors. theta energy: -16.825 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: 10 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -498.500700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.500700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.611154 (E_RNA) where: Base-Base interactions energy: -338.012 where: short stacking energy: -151.438 Base-Backbone interact. energy: -0.578 local terms energy: -160.021100 where: bonds (distance) C4'-P energy: -31.392 bonds (distance) P-C4' energy: -32.479 flat angles C4'-P-C4' energy: -26.843 flat angles P-C4'-P energy: -22.060 tors. eta vs tors. theta energy: -47.247 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: 2, replica: 3 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -490.488755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.488755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.623096 (E_RNA) where: Base-Base interactions energy: -333.021 where: short stacking energy: -159.351 Base-Backbone interact. energy: -0.051 local terms energy: -157.551272 where: bonds (distance) C4'-P energy: -25.787 bonds (distance) P-C4' energy: -30.919 flat angles C4'-P-C4' energy: -33.005 flat angles P-C4'-P energy: -21.361 tors. eta vs tors. theta energy: -46.479 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -479.166190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.166190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.166190 (E_RNA) where: Base-Base interactions energy: -326.812 where: short stacking energy: -137.979 Base-Backbone interact. energy: -0.215 local terms energy: -152.138782 where: bonds (distance) C4'-P energy: -28.199 bonds (distance) P-C4' energy: -28.504 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -18.657 tors. eta vs tors. theta energy: -45.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -464.180892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.180892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.212289 (E_RNA) where: Base-Base interactions energy: -315.917 where: short stacking energy: -153.764 Base-Backbone interact. energy: -0.625 local terms energy: -147.670298 where: bonds (distance) C4'-P energy: -23.820 bonds (distance) P-C4' energy: -29.164 flat angles C4'-P-C4' energy: -31.978 flat angles P-C4'-P energy: -20.263 tors. eta vs tors. theta energy: -42.445 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -427.532689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.532689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.593132 (E_RNA) where: Base-Base interactions energy: -298.738 where: short stacking energy: -140.832 Base-Backbone interact. energy: -0.277 local terms energy: -128.578955 where: bonds (distance) C4'-P energy: -19.900 bonds (distance) P-C4' energy: -21.773 flat angles C4'-P-C4' energy: -26.708 flat angles P-C4'-P energy: -17.028 tors. eta vs tors. theta energy: -43.171 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -369.734695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.734695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.836865 (E_RNA) where: Base-Base interactions energy: -242.738 where: short stacking energy: -113.038 Base-Backbone interact. energy: -0.033 local terms energy: -127.066580 where: bonds (distance) C4'-P energy: -23.694 bonds (distance) P-C4' energy: -25.049 flat angles C4'-P-C4' energy: -24.616 flat angles P-C4'-P energy: -19.263 tors. eta vs tors. theta energy: -34.444 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: 122 Temperature: 1.200000 Total energy: -394.414092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.414092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.519160 (E_RNA) where: Base-Base interactions energy: -280.417 where: short stacking energy: -132.789 Base-Backbone interact. energy: -0.083 local terms energy: -114.019107 where: bonds (distance) C4'-P energy: -22.605 bonds (distance) P-C4' energy: -22.607 flat angles C4'-P-C4' energy: -29.167 flat angles P-C4'-P energy: -13.655 tors. eta vs tors. theta energy: -25.985 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: 6 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -340.707089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.707089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.739493 (E_RNA) where: Base-Base interactions energy: -223.818 where: short stacking energy: -108.976 Base-Backbone interact. energy: -0.717 local terms energy: -116.203670 where: bonds (distance) C4'-P energy: -20.354 bonds (distance) P-C4' energy: -25.629 flat angles C4'-P-C4' energy: -27.059 flat angles P-C4'-P energy: -19.636 tors. eta vs tors. theta energy: -23.526 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: 1 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -322.863812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.863812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.876289 (E_RNA) where: Base-Base interactions energy: -210.791 where: short stacking energy: -94.714 Base-Backbone interact. energy: -0.250 local terms energy: -111.834702 where: bonds (distance) C4'-P energy: -26.453 bonds (distance) P-C4' energy: -22.541 flat angles C4'-P-C4' energy: -22.763 flat angles P-C4'-P energy: -20.299 tors. eta vs tors. theta energy: -19.778 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -266.646403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.646403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.807113 (E_RNA) where: Base-Base interactions energy: -170.404 where: short stacking energy: -63.726 Base-Backbone interact. energy: 0.538 local terms energy: -96.941194 where: bonds (distance) C4'-P energy: -21.957 bonds (distance) P-C4' energy: -22.534 flat angles C4'-P-C4' energy: -29.148 flat angles P-C4'-P energy: -11.126 tors. eta vs tors. theta energy: -12.174 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -495.868783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.868783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.896005 (E_RNA) where: Base-Base interactions energy: -340.460 where: short stacking energy: -152.780 Base-Backbone interact. energy: -0.003 local terms energy: -155.433341 where: bonds (distance) C4'-P energy: -29.897 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -31.636 flat angles P-C4'-P energy: -23.161 tors. eta vs tors. theta energy: -44.073 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -479.728155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.728155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.728155 (E_RNA) where: Base-Base interactions energy: -325.221 where: short stacking energy: -145.428 Base-Backbone interact. energy: -0.075 local terms energy: -154.432673 where: bonds (distance) C4'-P energy: -28.971 bonds (distance) P-C4' energy: -26.262 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -25.020 tors. eta vs tors. theta energy: -41.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -470.320997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.320997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.487141 (E_RNA) where: Base-Base interactions energy: -317.147 where: short stacking energy: -150.215 Base-Backbone interact. energy: -0.428 local terms energy: -152.912514 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -27.538 flat angles C4'-P-C4' energy: -33.533 flat angles P-C4'-P energy: -23.437 tors. eta vs tors. theta energy: -43.968 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -468.981819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.981819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.091380 (E_RNA) where: Base-Base interactions energy: -323.174 where: short stacking energy: -147.707 Base-Backbone interact. energy: -0.322 local terms energy: -145.594910 where: bonds (distance) C4'-P energy: -25.976 bonds (distance) P-C4' energy: -28.001 flat angles C4'-P-C4' energy: -31.665 flat angles P-C4'-P energy: -17.299 tors. eta vs tors. theta energy: -42.654 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: 2 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -419.678637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.678637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.777641 (E_RNA) where: Base-Base interactions energy: -284.092 where: short stacking energy: -132.375 Base-Backbone interact. energy: -0.241 local terms energy: -135.445263 where: bonds (distance) C4'-P energy: -27.591 bonds (distance) P-C4' energy: -27.531 flat angles C4'-P-C4' energy: -27.925 flat angles P-C4'-P energy: -16.410 tors. eta vs tors. theta energy: -35.988 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -404.177997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.177997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.238731 (E_RNA) where: Base-Base interactions energy: -277.118 where: short stacking energy: -124.474 Base-Backbone interact. energy: -0.181 local terms energy: -126.940128 where: bonds (distance) C4'-P energy: -23.479 bonds (distance) P-C4' energy: -20.615 flat angles C4'-P-C4' energy: -31.324 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: -31.948 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -353.715310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.715310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.737835 (E_RNA) where: Base-Base interactions energy: -236.943 where: short stacking energy: -108.795 Base-Backbone interact. energy: -0.626 local terms energy: -116.168071 where: bonds (distance) C4'-P energy: -27.194 bonds (distance) P-C4' energy: -17.964 flat angles C4'-P-C4' energy: -27.302 flat angles P-C4'-P energy: -18.555 tors. eta vs tors. theta energy: -25.152 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: 123 Temperature: 1.250000 Total energy: -361.102646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.102646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.197574 (E_RNA) where: Base-Base interactions energy: -241.788 where: short stacking energy: -109.349 Base-Backbone interact. energy: -0.075 local terms energy: -119.334065 where: bonds (distance) C4'-P energy: -24.174 bonds (distance) P-C4' energy: -21.907 flat angles C4'-P-C4' energy: -30.835 flat angles P-C4'-P energy: -18.437 tors. eta vs tors. theta energy: -23.981 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -282.849161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.849161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.849161 (E_RNA) where: Base-Base interactions energy: -191.625 where: short stacking energy: -87.587 Base-Backbone interact. energy: 0.720 local terms energy: -91.944047 where: bonds (distance) C4'-P energy: -20.603 bonds (distance) P-C4' energy: -18.729 flat angles C4'-P-C4' energy: -21.744 flat angles P-C4'-P energy: -12.282 tors. eta vs tors. theta energy: -18.586 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: 10, replica: 9 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -273.877616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.877616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.009428 (E_RNA) where: Base-Base interactions energy: -164.136 where: short stacking energy: -75.754 Base-Backbone interact. energy: -0.755 local terms energy: -109.118885 where: bonds (distance) C4'-P energy: -20.542 bonds (distance) P-C4' energy: -30.367 flat angles C4'-P-C4' energy: -23.521 flat angles P-C4'-P energy: -15.706 tors. eta vs tors. theta energy: -18.983 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: 10 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -495.612696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.612696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.754027 (E_RNA) where: Base-Base interactions energy: -346.562 where: short stacking energy: -157.531 Base-Backbone interact. energy: -0.174 local terms energy: -149.017940 where: bonds (distance) C4'-P energy: -25.988 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -30.768 flat angles P-C4'-P energy: -21.766 tors. eta vs tors. theta energy: -46.469 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -483.759496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.759496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.780561 (E_RNA) where: Base-Base interactions energy: -332.353 where: short stacking energy: -154.403 Base-Backbone interact. energy: -0.434 local terms energy: -150.994409 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -24.700 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -26.361 tors. eta vs tors. theta energy: -43.908 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -479.108068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.108068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.224692 (E_RNA) where: Base-Base interactions energy: -336.604 where: short stacking energy: -154.771 Base-Backbone interact. energy: -0.019 local terms energy: -142.601410 where: bonds (distance) C4'-P energy: -20.918 bonds (distance) P-C4' energy: -24.052 flat angles C4'-P-C4' energy: -30.624 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -45.145 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: 5 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -458.108745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.108745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.255889 (E_RNA) where: Base-Base interactions energy: -309.599 where: short stacking energy: -142.487 Base-Backbone interact. energy: -0.009 local terms energy: -148.647282 where: bonds (distance) C4'-P energy: -30.191 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -31.970 flat angles P-C4'-P energy: -19.208 tors. eta vs tors. theta energy: -43.172 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -408.539805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.539805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.558335 (E_RNA) where: Base-Base interactions energy: -282.990 where: short stacking energy: -131.903 Base-Backbone interact. energy: -0.077 local terms energy: -125.490686 where: bonds (distance) C4'-P energy: -16.882 bonds (distance) P-C4' energy: -27.488 flat angles C4'-P-C4' energy: -26.997 flat angles P-C4'-P energy: -19.967 tors. eta vs tors. theta energy: -34.157 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -410.549171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.549171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.631842 (E_RNA) where: Base-Base interactions energy: -284.645 where: short stacking energy: -128.965 Base-Backbone interact. energy: -0.063 local terms energy: -125.923253 where: bonds (distance) C4'-P energy: -20.764 bonds (distance) P-C4' energy: -23.819 flat angles C4'-P-C4' energy: -25.325 flat angles P-C4'-P energy: -18.197 tors. eta vs tors. theta energy: -37.817 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: 6 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -402.172442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.172442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.297738 (E_RNA) where: Base-Base interactions energy: -266.946 where: short stacking energy: -124.010 Base-Backbone interact. energy: 0.177 local terms energy: -135.529464 where: bonds (distance) C4'-P energy: -24.130 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -30.074 flat angles P-C4'-P energy: -14.273 tors. eta vs tors. theta energy: -40.062 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: 7 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -350.295320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.295320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.492981 (E_RNA) where: Base-Base interactions energy: -237.446 where: short stacking energy: -115.413 Base-Backbone interact. energy: -0.354 local terms energy: -112.692877 where: bonds (distance) C4'-P energy: -20.392 bonds (distance) P-C4' energy: -24.542 flat angles C4'-P-C4' energy: -26.431 flat angles P-C4'-P energy: -18.211 tors. eta vs tors. theta energy: -23.116 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: 9 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -298.226187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.226187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.294704 (E_RNA) where: Base-Base interactions energy: -199.227 where: short stacking energy: -90.467 Base-Backbone interact. energy: -0.683 local terms energy: -98.384427 where: bonds (distance) C4'-P energy: -17.904 bonds (distance) P-C4' energy: -28.707 flat angles C4'-P-C4' energy: -19.083 flat angles P-C4'-P energy: -6.077 tors. eta vs tors. theta energy: -26.614 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: 1 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -267.529582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.529582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.936870 (E_RNA) where: Base-Base interactions energy: -172.940 where: short stacking energy: -74.215 Base-Backbone interact. energy: -0.614 local terms energy: -94.382976 where: bonds (distance) C4'-P energy: -23.198 bonds (distance) P-C4' energy: -17.087 flat angles C4'-P-C4' energy: -26.347 flat angles P-C4'-P energy: -11.927 tors. eta vs tors. theta energy: -15.824 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -491.498622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.498622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.514901 (E_RNA) where: Base-Base interactions energy: -338.614 where: short stacking energy: -152.618 Base-Backbone interact. energy: -0.257 local terms energy: -152.644074 where: bonds (distance) C4'-P energy: -28.883 bonds (distance) P-C4' energy: -26.013 flat angles C4'-P-C4' energy: -27.301 flat angles P-C4'-P energy: -24.773 tors. eta vs tors. theta energy: -45.674 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: 125 Temperature: 0.950000 Total energy: -488.151123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.151123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.151123 (E_RNA) where: Base-Base interactions energy: -330.706 where: short stacking energy: -159.949 Base-Backbone interact. energy: -0.300 local terms energy: -157.144936 where: bonds (distance) C4'-P energy: -24.610 bonds (distance) P-C4' energy: -26.830 flat angles C4'-P-C4' energy: -33.462 flat angles P-C4'-P energy: -23.308 tors. eta vs tors. theta energy: -48.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -475.330368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.330368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.377868 (E_RNA) where: Base-Base interactions energy: -323.914 where: short stacking energy: -145.153 Base-Backbone interact. energy: -0.328 local terms energy: -151.135857 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -30.856 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -20.965 tors. eta vs tors. theta energy: -43.362 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: 5 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -464.308557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.308557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.361602 (E_RNA) where: Base-Base interactions energy: -327.727 where: short stacking energy: -147.730 Base-Backbone interact. energy: -0.053 local terms energy: -136.581538 where: bonds (distance) C4'-P energy: -19.236 bonds (distance) P-C4' energy: -24.004 flat angles C4'-P-C4' energy: -33.079 flat angles P-C4'-P energy: -16.084 tors. eta vs tors. theta energy: -44.179 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -410.104549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.104549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.159300 (E_RNA) where: Base-Base interactions energy: -273.483 where: short stacking energy: -129.716 Base-Backbone interact. energy: -0.092 local terms energy: -136.585149 where: bonds (distance) C4'-P energy: -26.659 bonds (distance) P-C4' energy: -25.666 flat angles C4'-P-C4' energy: -28.722 flat angles P-C4'-P energy: -20.104 tors. eta vs tors. theta energy: -35.435 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -432.870032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.870032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.870032 (E_RNA) where: Base-Base interactions energy: -304.600 where: short stacking energy: -139.827 Base-Backbone interact. energy: -0.821 local terms energy: -127.448756 where: bonds (distance) C4'-P energy: -21.547 bonds (distance) P-C4' energy: -18.391 flat angles C4'-P-C4' energy: -27.234 flat angles P-C4'-P energy: -17.998 tors. eta vs tors. theta energy: -42.278 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -387.486891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.486891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.685445 (E_RNA) where: Base-Base interactions energy: -269.995 where: short stacking energy: -123.552 Base-Backbone interact. energy: -0.145 local terms energy: -117.545303 where: bonds (distance) C4'-P energy: -19.598 bonds (distance) P-C4' energy: -23.992 flat angles C4'-P-C4' energy: -27.367 flat angles P-C4'-P energy: -13.562 tors. eta vs tors. theta energy: -33.026 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -303.406656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.406656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.406656 (E_RNA) where: Base-Base interactions energy: -201.202 where: short stacking energy: -81.933 Base-Backbone interact. energy: -0.837 local terms energy: -101.367664 where: bonds (distance) C4'-P energy: -23.182 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -28.475 flat angles P-C4'-P energy: -12.752 tors. eta vs tors. theta energy: -11.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -280.663844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.663844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.011320 (E_RNA) where: Base-Base interactions energy: -186.315 where: short stacking energy: -87.618 Base-Backbone interact. energy: -0.637 local terms energy: -94.059538 where: bonds (distance) C4'-P energy: -17.619 bonds (distance) P-C4' energy: -26.636 flat angles C4'-P-C4' energy: -21.410 flat angles P-C4'-P energy: -12.718 tors. eta vs tors. theta energy: -15.676 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: 10, replica: 1 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -276.668465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.668465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.991372 (E_RNA) where: Base-Base interactions energy: -183.401 where: short stacking energy: -84.486 Base-Backbone interact. energy: -0.352 local terms energy: -93.237918 where: bonds (distance) C4'-P energy: -22.725 bonds (distance) P-C4' energy: -26.253 flat angles C4'-P-C4' energy: -14.298 flat angles P-C4'-P energy: -17.598 tors. eta vs tors. theta energy: -12.364 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: 10 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -491.211343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.211343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.275412 (E_RNA) where: Base-Base interactions energy: -340.872 where: short stacking energy: -156.022 Base-Backbone interact. energy: -0.074 local terms energy: -150.329330 where: bonds (distance) C4'-P energy: -23.632 bonds (distance) P-C4' energy: -30.537 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -16.229 tors. eta vs tors. theta energy: -48.419 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: 4 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -478.316281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.316281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.411894 (E_RNA) where: Base-Base interactions energy: -336.471 where: short stacking energy: -149.177 Base-Backbone interact. energy: -0.298 local terms energy: -141.643318 where: bonds (distance) C4'-P energy: -21.932 bonds (distance) P-C4' energy: -20.227 flat angles C4'-P-C4' energy: -30.551 flat angles P-C4'-P energy: -24.600 tors. eta vs tors. theta energy: -44.333 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -468.491356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.491356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.600314 (E_RNA) where: Base-Base interactions energy: -323.217 where: short stacking energy: -143.148 Base-Backbone interact. energy: -0.063 local terms energy: -145.320635 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -26.413 flat angles C4'-P-C4' energy: -31.946 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -41.732 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: 3 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -463.013841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.013841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.192952 (E_RNA) where: Base-Base interactions energy: -314.777 where: short stacking energy: -148.487 Base-Backbone interact. energy: -0.778 local terms energy: -147.637902 where: bonds (distance) C4'-P energy: -23.786 bonds (distance) P-C4' energy: -27.382 flat angles C4'-P-C4' energy: -26.367 flat angles P-C4'-P energy: -22.589 tors. eta vs tors. theta energy: -47.514 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -460.903343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.903343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.962185 (E_RNA) where: Base-Base interactions energy: -312.658 where: short stacking energy: -144.744 Base-Backbone interact. energy: -0.325 local terms energy: -147.979262 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -28.538 flat angles C4'-P-C4' energy: -30.684 flat angles P-C4'-P energy: -20.950 tors. eta vs tors. theta energy: -44.191 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -417.318839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.318839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.319232 (E_RNA) where: Base-Base interactions energy: -279.429 where: short stacking energy: -128.750 Base-Backbone interact. energy: -0.677 local terms energy: -137.213489 where: bonds (distance) C4'-P energy: -27.501 bonds (distance) P-C4' energy: -27.536 flat angles C4'-P-C4' energy: -23.844 flat angles P-C4'-P energy: -17.728 tors. eta vs tors. theta energy: -40.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -411.407238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.407238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.884081 (E_RNA) where: Base-Base interactions energy: -283.140 where: short stacking energy: -133.419 Base-Backbone interact. energy: -0.120 local terms energy: -128.623892 where: bonds (distance) C4'-P energy: -24.365 bonds (distance) P-C4' energy: -22.828 flat angles C4'-P-C4' energy: -21.350 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: -37.953 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: 7 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -309.730305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.730305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.789589 (E_RNA) where: Base-Base interactions energy: -188.452 where: short stacking energy: -92.593 Base-Backbone interact. energy: -0.410 local terms energy: -120.927510 where: bonds (distance) C4'-P energy: -27.467 bonds (distance) P-C4' energy: -25.512 flat angles C4'-P-C4' energy: -23.083 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -23.495 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: 9, replica: 1 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -307.351258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.351258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.461732 (E_RNA) where: Base-Base interactions energy: -207.291 where: short stacking energy: -90.425 Base-Backbone interact. energy: -0.159 local terms energy: -100.011379 where: bonds (distance) C4'-P energy: -18.934 bonds (distance) P-C4' energy: -25.445 flat angles C4'-P-C4' energy: -26.017 flat angles P-C4'-P energy: -14.948 tors. eta vs tors. theta energy: -14.667 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: 9 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -271.497991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.497991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.602546 (E_RNA) where: Base-Base interactions energy: -182.300 where: short stacking energy: -76.571 Base-Backbone interact. energy: -1.261 local terms energy: -88.041681 where: bonds (distance) C4'-P energy: -28.556 bonds (distance) P-C4' energy: -15.771 flat angles C4'-P-C4' energy: -25.855 flat angles P-C4'-P energy: -9.520 tors. eta vs tors. theta energy: -8.339 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: 10 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -497.677103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.677103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.688341 (E_RNA) where: Base-Base interactions energy: -343.559 where: short stacking energy: -158.946 Base-Backbone interact. energy: -0.278 local terms energy: -153.851351 where: bonds (distance) C4'-P energy: -28.001 bonds (distance) P-C4' energy: -21.617 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -26.698 tors. eta vs tors. theta energy: -46.552 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -489.978197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.978197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.033490 (E_RNA) where: Base-Base interactions energy: -339.045 where: short stacking energy: -151.639 Base-Backbone interact. energy: -0.418 local terms energy: -150.570304 where: bonds (distance) C4'-P energy: -28.617 bonds (distance) P-C4' energy: -27.134 flat angles C4'-P-C4' energy: -28.967 flat angles P-C4'-P energy: -21.799 tors. eta vs tors. theta energy: -44.052 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: 4 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -468.998129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.998129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.191343 (E_RNA) where: Base-Base interactions energy: -321.531 where: short stacking energy: -155.896 Base-Backbone interact. energy: -0.160 local terms energy: -147.499624 where: bonds (distance) C4'-P energy: -25.101 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -29.826 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -45.584 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: 6 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -453.836607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.836607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.001521 (E_RNA) where: Base-Base interactions energy: -303.936 where: short stacking energy: -138.073 Base-Backbone interact. energy: -0.638 local terms energy: -149.427387 where: bonds (distance) C4'-P energy: -31.784 bonds (distance) P-C4' energy: -19.051 flat angles C4'-P-C4' energy: -32.417 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -44.504 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -455.768267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.768267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.768267 (E_RNA) where: Base-Base interactions energy: -318.658 where: short stacking energy: -146.331 Base-Backbone interact. energy: -0.580 local terms energy: -136.529696 where: bonds (distance) C4'-P energy: -21.477 bonds (distance) P-C4' energy: -29.122 flat angles C4'-P-C4' energy: -23.684 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -40.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -428.391248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.391248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.464289 (E_RNA) where: Base-Base interactions energy: -290.306 where: short stacking energy: -130.527 Base-Backbone interact. energy: -0.019 local terms energy: -138.139497 where: bonds (distance) C4'-P energy: -21.516 bonds (distance) P-C4' energy: -28.105 flat angles C4'-P-C4' energy: -27.529 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -39.478 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: 8 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -405.184589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.184589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.386622 (E_RNA) where: Base-Base interactions energy: -280.454 where: short stacking energy: -125.799 Base-Backbone interact. energy: -0.627 local terms energy: -124.305147 where: bonds (distance) C4'-P energy: -23.778 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -21.309 flat angles P-C4'-P energy: -17.427 tors. eta vs tors. theta energy: -39.039 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -298.088668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.088668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.101435 (E_RNA) where: Base-Base interactions energy: -190.584 where: short stacking energy: -85.377 Base-Backbone interact. energy: -0.058 local terms energy: -107.459303 where: bonds (distance) C4'-P energy: -14.256 bonds (distance) P-C4' energy: -26.688 flat angles C4'-P-C4' energy: -23.995 flat angles P-C4'-P energy: -21.707 tors. eta vs tors. theta energy: -20.813 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: 7 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -302.291321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.291321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.491102 (E_RNA) where: Base-Base interactions energy: -192.276 where: short stacking energy: -81.519 Base-Backbone interact. energy: -0.163 local terms energy: -110.052343 where: bonds (distance) C4'-P energy: -20.910 bonds (distance) P-C4' energy: -18.781 flat angles C4'-P-C4' energy: -24.776 flat angles P-C4'-P energy: -24.364 tors. eta vs tors. theta energy: -21.223 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -295.577551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.577551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.577603 (E_RNA) where: Base-Base interactions energy: -196.551 where: short stacking energy: -83.777 Base-Backbone interact. energy: -0.153 local terms energy: -98.873637 where: bonds (distance) C4'-P energy: -16.871 bonds (distance) P-C4' energy: -25.670 flat angles C4'-P-C4' energy: -21.153 flat angles P-C4'-P energy: -20.265 tors. eta vs tors. theta energy: -14.914 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: 1, replica: 5 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -489.288627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.288627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.288627 (E_RNA) where: Base-Base interactions energy: -331.635 where: short stacking energy: -154.689 Base-Backbone interact. energy: -0.106 local terms energy: -157.548452 where: bonds (distance) C4'-P energy: -29.752 bonds (distance) P-C4' energy: -27.578 flat angles C4'-P-C4' energy: -30.317 flat angles P-C4'-P energy: -25.998 tors. eta vs tors. theta energy: -43.903 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: 10 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -486.684109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.684109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.705497 (E_RNA) where: Base-Base interactions energy: -323.892 where: short stacking energy: -148.955 Base-Backbone interact. energy: -0.419 local terms energy: -162.394673 where: bonds (distance) C4'-P energy: -25.239 bonds (distance) P-C4' energy: -29.620 flat angles C4'-P-C4' energy: -33.152 flat angles P-C4'-P energy: -25.938 tors. eta vs tors. theta energy: -48.446 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: 4 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -470.682585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.682585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.720962 (E_RNA) where: Base-Base interactions energy: -329.014 where: short stacking energy: -144.455 Base-Backbone interact. energy: -1.057 local terms energy: -140.649582 where: bonds (distance) C4'-P energy: -21.508 bonds (distance) P-C4' energy: -25.969 flat angles C4'-P-C4' energy: -29.680 flat angles P-C4'-P energy: -17.352 tors. eta vs tors. theta energy: -46.140 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: 6 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -458.619225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.619225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.619225 (E_RNA) where: Base-Base interactions energy: -318.506 where: short stacking energy: -148.484 Base-Backbone interact. energy: -0.728 local terms energy: -139.385103 where: bonds (distance) C4'-P energy: -19.418 bonds (distance) P-C4' energy: -28.147 flat angles C4'-P-C4' energy: -28.665 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: -39.489 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -451.018467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.018467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.098267 (E_RNA) where: Base-Base interactions energy: -306.242 where: short stacking energy: -137.831 Base-Backbone interact. energy: -0.046 local terms energy: -144.809871 where: bonds (distance) C4'-P energy: -23.273 bonds (distance) P-C4' energy: -25.440 flat angles C4'-P-C4' energy: -32.588 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: -40.530 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: 6, replica: 2 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -402.411048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.411048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.419830 (E_RNA) where: Base-Base interactions energy: -269.365 where: short stacking energy: -115.885 Base-Backbone interact. energy: -0.090 local terms energy: -132.965434 where: bonds (distance) C4'-P energy: -20.242 bonds (distance) P-C4' energy: -32.245 flat angles C4'-P-C4' energy: -30.194 flat angles P-C4'-P energy: -15.873 tors. eta vs tors. theta energy: -34.411 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: 1 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -321.323602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.323602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.567252 (E_RNA) where: Base-Base interactions energy: -202.967 where: short stacking energy: -94.707 Base-Backbone interact. energy: 0.061 local terms energy: -118.661418 where: bonds (distance) C4'-P energy: -25.417 bonds (distance) P-C4' energy: -24.955 flat angles C4'-P-C4' energy: -22.886 flat angles P-C4'-P energy: -15.886 tors. eta vs tors. theta energy: -29.517 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: 8 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -384.296612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.296612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.335889 (E_RNA) where: Base-Base interactions energy: -250.997 where: short stacking energy: -110.581 Base-Backbone interact. energy: -0.288 local terms energy: -133.050813 where: bonds (distance) C4'-P energy: -24.866 bonds (distance) P-C4' energy: -29.575 flat angles C4'-P-C4' energy: -25.428 flat angles P-C4'-P energy: -17.484 tors. eta vs tors. theta energy: -35.698 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -282.162468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.162468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.542594 (E_RNA) where: Base-Base interactions energy: -188.825 where: short stacking energy: -75.549 Base-Backbone interact. energy: -0.623 local terms energy: -93.094706 where: bonds (distance) C4'-P energy: -22.043 bonds (distance) P-C4' energy: -15.104 flat angles C4'-P-C4' energy: -17.791 flat angles P-C4'-P energy: -18.957 tors. eta vs tors. theta energy: -19.198 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: 10, replica: 7 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -282.534999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.534999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.632568 (E_RNA) where: Base-Base interactions energy: -177.284 where: short stacking energy: -74.771 Base-Backbone interact. energy: 0.639 local terms energy: -105.986791 where: bonds (distance) C4'-P energy: -29.014 bonds (distance) P-C4' energy: -26.257 flat angles C4'-P-C4' energy: -20.622 flat angles P-C4'-P energy: -17.182 tors. eta vs tors. theta energy: -12.912 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: 5 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -483.975055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.975055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.975055 (E_RNA) where: Base-Base interactions energy: -330.389 where: short stacking energy: -154.039 Base-Backbone interact. energy: -2.752 local terms energy: -150.834152 where: bonds (distance) C4'-P energy: -26.237 bonds (distance) P-C4' energy: -25.600 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -45.409 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: 2, replica: 10 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -478.430611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.430611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.508452 (E_RNA) where: Base-Base interactions energy: -327.575 where: short stacking energy: -148.895 Base-Backbone interact. energy: -0.098 local terms energy: -150.835655 where: bonds (distance) C4'-P energy: -27.467 bonds (distance) P-C4' energy: -27.360 flat angles C4'-P-C4' energy: -30.681 flat angles P-C4'-P energy: -22.532 tors. eta vs tors. theta energy: -42.795 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: 4 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -480.327615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.327615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.489448 (E_RNA) where: Base-Base interactions energy: -326.510 where: short stacking energy: -143.909 Base-Backbone interact. energy: -0.011 local terms energy: -153.967752 where: bonds (distance) C4'-P energy: -21.964 bonds (distance) P-C4' energy: -29.161 flat angles C4'-P-C4' energy: -34.458 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -44.988 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -472.695229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.695229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.908673 (E_RNA) where: Base-Base interactions energy: -326.059 where: short stacking energy: -156.212 Base-Backbone interact. energy: -0.545 local terms energy: -146.304170 where: bonds (distance) C4'-P energy: -20.991 bonds (distance) P-C4' energy: -25.949 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -45.783 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -459.428859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.428859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.562906 (E_RNA) where: Base-Base interactions energy: -315.983 where: short stacking energy: -138.668 Base-Backbone interact. energy: -2.068 local terms energy: -141.511965 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -19.927 flat angles C4'-P-C4' energy: -33.388 flat angles P-C4'-P energy: -21.067 tors. eta vs tors. theta energy: -43.333 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: 129 Temperature: 1.150000 Total energy: -416.261116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.261116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.303478 (E_RNA) where: Base-Base interactions energy: -288.805 where: short stacking energy: -131.072 Base-Backbone interact. energy: 0.898 local terms energy: -128.396456 where: bonds (distance) C4'-P energy: -22.052 bonds (distance) P-C4' energy: -21.887 flat angles C4'-P-C4' energy: -23.815 flat angles P-C4'-P energy: -22.250 tors. eta vs tors. theta energy: -38.393 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -322.130959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.130959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.130959 (E_RNA) where: Base-Base interactions energy: -224.623 where: short stacking energy: -95.693 Base-Backbone interact. energy: -0.308 local terms energy: -97.200044 where: bonds (distance) C4'-P energy: -26.266 bonds (distance) P-C4' energy: -17.685 flat angles C4'-P-C4' energy: -19.791 flat angles P-C4'-P energy: -17.163 tors. eta vs tors. theta energy: -16.294 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -370.529069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.529069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.581530 (E_RNA) where: Base-Base interactions energy: -253.763 where: short stacking energy: -112.443 Base-Backbone interact. energy: -0.175 local terms energy: -116.643449 where: bonds (distance) C4'-P energy: -18.129 bonds (distance) P-C4' energy: -22.733 flat angles C4'-P-C4' energy: -26.748 flat angles P-C4'-P energy: -19.956 tors. eta vs tors. theta energy: -29.078 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: 9 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -293.268139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.268139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.322362 (E_RNA) where: Base-Base interactions energy: -183.059 where: short stacking energy: -77.964 Base-Backbone interact. energy: -0.383 local terms energy: -109.879990 where: bonds (distance) C4'-P energy: -20.558 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -26.699 flat angles P-C4'-P energy: -19.972 tors. eta vs tors. theta energy: -14.400 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -282.722946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.722946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.854211 (E_RNA) where: Base-Base interactions energy: -189.547 where: short stacking energy: -87.988 Base-Backbone interact. energy: 0.047 local terms energy: -93.354269 where: bonds (distance) C4'-P energy: -23.923 bonds (distance) P-C4' energy: -29.873 flat angles C4'-P-C4' energy: -11.627 flat angles P-C4'-P energy: -12.123 tors. eta vs tors. theta energy: -15.808 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: 10 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -487.907074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.907074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.934476 (E_RNA) where: Base-Base interactions energy: -335.816 where: short stacking energy: -159.483 Base-Backbone interact. energy: -0.043 local terms energy: -152.076341 where: bonds (distance) C4'-P energy: -24.390 bonds (distance) P-C4' energy: -30.591 flat angles C4'-P-C4' energy: -28.819 flat angles P-C4'-P energy: -25.281 tors. eta vs tors. theta energy: -42.995 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: 130 Temperature: 0.950000 Total energy: -475.212088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.212088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.412931 (E_RNA) where: Base-Base interactions energy: -324.538 where: short stacking energy: -146.279 Base-Backbone interact. energy: -0.296 local terms energy: -150.579296 where: bonds (distance) C4'-P energy: -28.488 bonds (distance) P-C4' energy: -28.658 flat angles C4'-P-C4' energy: -25.084 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -45.447 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: 130 Temperature: 1.000000 Total energy: -484.968280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.968280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.989274 (E_RNA) where: Base-Base interactions energy: -337.407 where: short stacking energy: -144.379 Base-Backbone interact. energy: -0.025 local terms energy: -147.558028 where: bonds (distance) C4'-P energy: -26.415 bonds (distance) P-C4' energy: -26.511 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -20.096 tors. eta vs tors. theta energy: -43.030 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: 4 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -467.809206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.809206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.989387 (E_RNA) where: Base-Base interactions energy: -318.813 where: short stacking energy: -143.788 Base-Backbone interact. energy: -0.041 local terms energy: -149.134724 where: bonds (distance) C4'-P energy: -29.417 bonds (distance) P-C4' energy: -25.480 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -19.748 tors. eta vs tors. theta energy: -43.711 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: 3 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -446.788610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.788610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.879220 (E_RNA) where: Base-Base interactions energy: -304.777 where: short stacking energy: -145.468 Base-Backbone interact. energy: -0.126 local terms energy: -141.975864 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -26.170 flat angles C4'-P-C4' energy: -31.490 flat angles P-C4'-P energy: -20.611 tors. eta vs tors. theta energy: -38.886 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: 2 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -401.787388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.787388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.787388 (E_RNA) where: Base-Base interactions energy: -268.423 where: short stacking energy: -124.186 Base-Backbone interact. energy: -0.645 local terms energy: -132.720180 where: bonds (distance) C4'-P energy: -26.775 bonds (distance) P-C4' energy: -26.391 flat angles C4'-P-C4' energy: -26.873 flat angles P-C4'-P energy: -15.875 tors. eta vs tors. theta energy: -36.806 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -396.299028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.299028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.520230 (E_RNA) where: Base-Base interactions energy: -271.411 where: short stacking energy: -120.299 Base-Backbone interact. energy: -0.253 local terms energy: -124.856505 where: bonds (distance) C4'-P energy: -20.171 bonds (distance) P-C4' energy: -21.317 flat angles C4'-P-C4' energy: -27.119 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -33.392 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -397.122974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.122974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.198235 (E_RNA) where: Base-Base interactions energy: -267.096 where: short stacking energy: -117.361 Base-Backbone interact. energy: -0.311 local terms energy: -129.791048 where: bonds (distance) C4'-P energy: -22.561 bonds (distance) P-C4' energy: -26.843 flat angles C4'-P-C4' energy: -28.111 flat angles P-C4'-P energy: -17.709 tors. eta vs tors. theta energy: -34.567 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -281.523712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.523712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.544244 (E_RNA) where: Base-Base interactions energy: -183.802 where: short stacking energy: -83.015 Base-Backbone interact. energy: -0.592 local terms energy: -97.150751 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -17.784 flat angles C4'-P-C4' energy: -24.600 flat angles P-C4'-P energy: -17.340 tors. eta vs tors. theta energy: -13.808 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: 9 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -280.788303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.788303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.170073 (E_RNA) where: Base-Base interactions energy: -177.162 where: short stacking energy: -75.582 Base-Backbone interact. energy: -0.391 local terms energy: -103.617511 where: bonds (distance) C4'-P energy: -28.103 bonds (distance) P-C4' energy: -21.885 flat angles C4'-P-C4' energy: -25.038 flat angles P-C4'-P energy: -13.573 tors. eta vs tors. theta energy: -15.018 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: 10 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -492.119349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.119349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.185577 (E_RNA) where: Base-Base interactions energy: -337.576 where: short stacking energy: -160.043 Base-Backbone interact. energy: -1.501 local terms energy: -153.108175 where: bonds (distance) C4'-P energy: -27.065 bonds (distance) P-C4' energy: -24.423 flat angles C4'-P-C4' energy: -31.085 flat angles P-C4'-P energy: -22.275 tors. eta vs tors. theta energy: -48.259 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: 6 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -476.759835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.759835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.971241 (E_RNA) where: Base-Base interactions energy: -332.273 where: short stacking energy: -152.752 Base-Backbone interact. energy: -0.228 local terms energy: -144.470760 where: bonds (distance) C4'-P energy: -23.078 bonds (distance) P-C4' energy: -29.998 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -16.368 tors. eta vs tors. theta energy: -44.932 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: 3, replica: 5 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -475.474474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.474474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.531093 (E_RNA) where: Base-Base interactions energy: -334.772 where: short stacking energy: -149.997 Base-Backbone interact. energy: -0.058 local terms energy: -140.701757 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -23.473 flat angles C4'-P-C4' energy: -30.719 flat angles P-C4'-P energy: -17.522 tors. eta vs tors. theta energy: -46.831 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: 3 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -473.789941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.789941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.792097 (E_RNA) where: Base-Base interactions energy: -324.784 where: short stacking energy: -148.072 Base-Backbone interact. energy: 0.560 local terms energy: -149.567723 where: bonds (distance) C4'-P energy: -24.342 bonds (distance) P-C4' energy: -31.679 flat angles C4'-P-C4' energy: -27.988 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: -42.772 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: 4 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -447.253708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.253708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.262764 (E_RNA) where: Base-Base interactions energy: -312.485 where: short stacking energy: -129.951 Base-Backbone interact. energy: -0.218 local terms energy: -134.560582 where: bonds (distance) C4'-P energy: -23.329 bonds (distance) P-C4' energy: -23.840 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -19.590 tors. eta vs tors. theta energy: -37.474 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: 8 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -440.981942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.981942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.252092 (E_RNA) where: Base-Base interactions energy: -304.381 where: short stacking energy: -137.233 Base-Backbone interact. energy: -1.129 local terms energy: -135.741704 where: bonds (distance) C4'-P energy: -19.443 bonds (distance) P-C4' energy: -25.089 flat angles C4'-P-C4' energy: -29.571 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -40.011 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: 7, replica: 2 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -384.250441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.250441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.315394 (E_RNA) where: Base-Base interactions energy: -272.965 where: short stacking energy: -122.885 Base-Backbone interact. energy: 0.532 local terms energy: -111.882421 where: bonds (distance) C4'-P energy: -19.888 bonds (distance) P-C4' energy: -20.130 flat angles C4'-P-C4' energy: -21.566 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -28.174 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: 131 Temperature: 1.250000 Total energy: -411.823777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.823777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.851442 (E_RNA) where: Base-Base interactions energy: -277.632 where: short stacking energy: -128.170 Base-Backbone interact. energy: 0.086 local terms energy: -134.305775 where: bonds (distance) C4'-P energy: -24.622 bonds (distance) P-C4' energy: -24.183 flat angles C4'-P-C4' energy: -26.898 flat angles P-C4'-P energy: -19.669 tors. eta vs tors. theta energy: -38.935 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -322.432597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.432597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.586695 (E_RNA) where: Base-Base interactions energy: -215.111 where: short stacking energy: -96.809 Base-Backbone interact. energy: -0.922 local terms energy: -106.553716 where: bonds (distance) C4'-P energy: -26.269 bonds (distance) P-C4' energy: -16.414 flat angles C4'-P-C4' energy: -24.573 flat angles P-C4'-P energy: -14.849 tors. eta vs tors. theta energy: -24.448 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: 9 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -289.318883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.318883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.630654 (E_RNA) where: Base-Base interactions energy: -191.966 where: short stacking energy: -90.897 Base-Backbone interact. energy: -0.022 local terms energy: -97.643293 where: bonds (distance) C4'-P energy: -14.072 bonds (distance) P-C4' energy: -22.073 flat angles C4'-P-C4' energy: -28.700 flat angles P-C4'-P energy: -12.035 tors. eta vs tors. theta energy: -20.764 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: 1, replica: 10 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -492.242007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.242007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.452085 (E_RNA) where: Base-Base interactions energy: -342.134 where: short stacking energy: -157.155 Base-Backbone interact. energy: -0.150 local terms energy: -150.168670 where: bonds (distance) C4'-P energy: -25.188 bonds (distance) P-C4' energy: -26.702 flat angles C4'-P-C4' energy: -26.214 flat angles P-C4'-P energy: -25.856 tors. eta vs tors. theta energy: -46.210 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: 6 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -447.092090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.092090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.093585 (E_RNA) where: Base-Base interactions energy: -302.075 where: short stacking energy: -127.877 Base-Backbone interact. energy: -0.482 local terms energy: -144.537301 where: bonds (distance) C4'-P energy: -27.723 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -26.761 flat angles P-C4'-P energy: -24.948 tors. eta vs tors. theta energy: -39.423 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: 3 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -465.844575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.844575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.844575 (E_RNA) where: Base-Base interactions energy: -323.029 where: short stacking energy: -147.087 Base-Backbone interact. energy: -0.110 local terms energy: -142.705420 where: bonds (distance) C4'-P energy: -25.559 bonds (distance) P-C4' energy: -25.079 flat angles C4'-P-C4' energy: -27.335 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: -41.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -463.381143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.381143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.417793 (E_RNA) where: Base-Base interactions energy: -316.787 where: short stacking energy: -148.473 Base-Backbone interact. energy: -0.006 local terms energy: -146.625256 where: bonds (distance) C4'-P energy: -24.267 bonds (distance) P-C4' energy: -25.722 flat angles C4'-P-C4' energy: -30.551 flat angles P-C4'-P energy: -20.943 tors. eta vs tors. theta energy: -45.143 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: 8 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -453.064222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.064222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.088573 (E_RNA) where: Base-Base interactions energy: -307.527 where: short stacking energy: -141.335 Base-Backbone interact. energy: -0.220 local terms energy: -145.341931 where: bonds (distance) C4'-P energy: -24.675 bonds (distance) P-C4' energy: -20.007 flat angles C4'-P-C4' energy: -29.594 flat angles P-C4'-P energy: -27.210 tors. eta vs tors. theta energy: -43.857 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -410.192983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.192983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.562556 (E_RNA) where: Base-Base interactions energy: -285.407 where: short stacking energy: -130.279 Base-Backbone interact. energy: -0.033 local terms energy: -125.122642 where: bonds (distance) C4'-P energy: -23.692 bonds (distance) P-C4' energy: -16.177 flat angles C4'-P-C4' energy: -26.742 flat angles P-C4'-P energy: -20.671 tors. eta vs tors. theta energy: -37.841 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -383.743306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.743306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.743306 (E_RNA) where: Base-Base interactions energy: -263.855 where: short stacking energy: -115.161 Base-Backbone interact. energy: -0.247 local terms energy: -119.640948 where: bonds (distance) C4'-P energy: -18.305 bonds (distance) P-C4' energy: -23.762 flat angles C4'-P-C4' energy: -31.920 flat angles P-C4'-P energy: -16.887 tors. eta vs tors. theta energy: -28.766 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -369.014362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.014362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.118072 (E_RNA) where: Base-Base interactions energy: -247.721 where: short stacking energy: -105.464 Base-Backbone interact. energy: -0.096 local terms energy: -121.301195 where: bonds (distance) C4'-P energy: -25.128 bonds (distance) P-C4' energy: -21.907 flat angles C4'-P-C4' energy: -28.243 flat angles P-C4'-P energy: -20.296 tors. eta vs tors. theta energy: -25.727 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: 132 Temperature: 1.300000 Total energy: -314.300205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.300205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.578089 (E_RNA) where: Base-Base interactions energy: -215.089 where: short stacking energy: -85.104 Base-Backbone interact. energy: -1.063 local terms energy: -98.426398 where: bonds (distance) C4'-P energy: -21.696 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -24.414 flat angles P-C4'-P energy: -11.954 tors. eta vs tors. theta energy: -17.687 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: 9 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -300.589024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.589024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.664507 (E_RNA) where: Base-Base interactions energy: -192.874 where: short stacking energy: -84.489 Base-Backbone interact. energy: -1.173 local terms energy: -106.617685 where: bonds (distance) C4'-P energy: -25.735 bonds (distance) P-C4' energy: -30.237 flat angles C4'-P-C4' energy: -24.077 flat angles P-C4'-P energy: -12.704 tors. eta vs tors. theta energy: -13.865 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -489.689135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.689135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.689135 (E_RNA) where: Base-Base interactions energy: -339.317 where: short stacking energy: -151.622 Base-Backbone interact. energy: -0.240 local terms energy: -150.132463 where: bonds (distance) C4'-P energy: -24.647 bonds (distance) P-C4' energy: -29.657 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -43.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -484.338278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.338278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.388010 (E_RNA) where: Base-Base interactions energy: -335.378 where: short stacking energy: -147.948 Base-Backbone interact. energy: -0.135 local terms energy: -148.874261 where: bonds (distance) C4'-P energy: -22.962 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -32.528 flat angles P-C4'-P energy: -23.224 tors. eta vs tors. theta energy: -43.715 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: 6 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -461.847273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.847273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.070841 (E_RNA) where: Base-Base interactions energy: -320.318 where: short stacking energy: -142.902 Base-Backbone interact. energy: -0.044 local terms energy: -141.709281 where: bonds (distance) C4'-P energy: -22.864 bonds (distance) P-C4' energy: -25.899 flat angles C4'-P-C4' energy: -29.755 flat angles P-C4'-P energy: -20.447 tors. eta vs tors. theta energy: -42.745 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: 8 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -463.279740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.279740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.335800 (E_RNA) where: Base-Base interactions energy: -319.736 where: short stacking energy: -143.960 Base-Backbone interact. energy: -0.104 local terms energy: -143.496384 where: bonds (distance) C4'-P energy: -28.611 bonds (distance) P-C4' energy: -29.869 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -18.301 tors. eta vs tors. theta energy: -39.154 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: 5 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -456.078190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.078190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.152476 (E_RNA) where: Base-Base interactions energy: -318.939 where: short stacking energy: -146.709 Base-Backbone interact. energy: -0.012 local terms energy: -137.201248 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -20.436 flat angles C4'-P-C4' energy: -27.256 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -39.943 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -419.678845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.678845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.914133 (E_RNA) where: Base-Base interactions energy: -296.185 where: short stacking energy: -129.955 Base-Backbone interact. energy: -0.108 local terms energy: -123.621939 where: bonds (distance) C4'-P energy: -21.658 bonds (distance) P-C4' energy: -20.834 flat angles C4'-P-C4' energy: -26.438 flat angles P-C4'-P energy: -22.680 tors. eta vs tors. theta energy: -32.012 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: 4 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -382.927924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.927924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.998054 (E_RNA) where: Base-Base interactions energy: -260.779 where: short stacking energy: -114.210 Base-Backbone interact. energy: -0.085 local terms energy: -122.133772 where: bonds (distance) C4'-P energy: -24.373 bonds (distance) P-C4' energy: -27.422 flat angles C4'-P-C4' energy: -27.345 flat angles P-C4'-P energy: -13.115 tors. eta vs tors. theta energy: -29.878 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -311.027316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.027316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.099654 (E_RNA) where: Base-Base interactions energy: -205.896 where: short stacking energy: -88.018 Base-Backbone interact. energy: 1.708 local terms energy: -106.912333 where: bonds (distance) C4'-P energy: -27.239 bonds (distance) P-C4' energy: -28.420 flat angles C4'-P-C4' energy: -18.635 flat angles P-C4'-P energy: -14.728 tors. eta vs tors. theta energy: -17.889 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -332.407606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.407606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.719178 (E_RNA) where: Base-Base interactions energy: -223.216 where: short stacking energy: -102.932 Base-Backbone interact. energy: -0.124 local terms energy: -109.379118 where: bonds (distance) C4'-P energy: -15.180 bonds (distance) P-C4' energy: -26.210 flat angles C4'-P-C4' energy: -29.731 flat angles P-C4'-P energy: -15.702 tors. eta vs tors. theta energy: -22.557 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -303.644892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.644892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.827031 (E_RNA) where: Base-Base interactions energy: -206.324 where: short stacking energy: -78.801 Base-Backbone interact. energy: -0.112 local terms energy: -97.391369 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -18.272 flat angles C4'-P-C4' energy: -22.809 flat angles P-C4'-P energy: -11.593 tors. eta vs tors. theta energy: -20.564 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -486.990455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.990455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.276554 (E_RNA) where: Base-Base interactions energy: -330.373 where: short stacking energy: -162.516 Base-Backbone interact. energy: -0.243 local terms energy: -156.660468 where: bonds (distance) C4'-P energy: -26.378 bonds (distance) P-C4' energy: -27.431 flat angles C4'-P-C4' energy: -32.678 flat angles P-C4'-P energy: -20.622 tors. eta vs tors. theta energy: -49.551 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -467.438963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.438963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.507562 (E_RNA) where: Base-Base interactions energy: -322.182 where: short stacking energy: -147.427 Base-Backbone interact. energy: -0.088 local terms energy: -145.237535 where: bonds (distance) C4'-P energy: -23.012 bonds (distance) P-C4' energy: -26.669 flat angles C4'-P-C4' energy: -29.553 flat angles P-C4'-P energy: -24.412 tors. eta vs tors. theta energy: -41.592 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -452.956696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.956696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.030543 (E_RNA) where: Base-Base interactions energy: -313.301 where: short stacking energy: -144.429 Base-Backbone interact. energy: -0.001 local terms energy: -139.728991 where: bonds (distance) C4'-P energy: -27.414 bonds (distance) P-C4' energy: -24.826 flat angles C4'-P-C4' energy: -29.838 flat angles P-C4'-P energy: -18.032 tors. eta vs tors. theta energy: -39.620 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -473.270539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.270539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.307936 (E_RNA) where: Base-Base interactions energy: -327.006 where: short stacking energy: -153.646 Base-Backbone interact. energy: -0.002 local terms energy: -146.300184 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -23.509 flat angles C4'-P-C4' energy: -29.004 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -47.449 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: 134 Temperature: 1.100000 Total energy: -443.679004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.679004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.912789 (E_RNA) where: Base-Base interactions energy: -304.396 where: short stacking energy: -139.571 Base-Backbone interact. energy: -0.576 local terms energy: -138.940552 where: bonds (distance) C4'-P energy: -16.417 bonds (distance) P-C4' energy: -23.766 flat angles C4'-P-C4' energy: -30.536 flat angles P-C4'-P energy: -23.679 tors. eta vs tors. theta energy: -44.542 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: 2 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -362.754400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.754400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.789148 (E_RNA) where: Base-Base interactions energy: -240.568 where: short stacking energy: -101.232 Base-Backbone interact. energy: -0.506 local terms energy: -121.715482 where: bonds (distance) C4'-P energy: -24.440 bonds (distance) P-C4' energy: -23.865 flat angles C4'-P-C4' energy: -25.373 flat angles P-C4'-P energy: -17.428 tors. eta vs tors. theta energy: -30.609 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -359.022011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.022011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.173420 (E_RNA) where: Base-Base interactions energy: -239.719 where: short stacking energy: -108.315 Base-Backbone interact. energy: 0.112 local terms energy: -119.566357 where: bonds (distance) C4'-P energy: -25.165 bonds (distance) P-C4' energy: -27.477 flat angles C4'-P-C4' energy: -28.456 flat angles P-C4'-P energy: -12.868 tors. eta vs tors. theta energy: -25.601 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: 134 Temperature: 1.250000 Total energy: -332.760944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.760944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.830193 (E_RNA) where: Base-Base interactions energy: -224.835 where: short stacking energy: -109.352 Base-Backbone interact. energy: -0.465 local terms energy: -107.529975 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -17.488 flat angles C4'-P-C4' energy: -25.906 flat angles P-C4'-P energy: -12.845 tors. eta vs tors. theta energy: -26.353 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -318.657404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.657404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.766961 (E_RNA) where: Base-Base interactions energy: -212.368 where: short stacking energy: -103.925 Base-Backbone interact. energy: -0.392 local terms energy: -106.006788 where: bonds (distance) C4'-P energy: -22.237 bonds (distance) P-C4' energy: -20.465 flat angles C4'-P-C4' energy: -23.918 flat angles P-C4'-P energy: -13.481 tors. eta vs tors. theta energy: -25.905 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: 9 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -294.648184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.648184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.772866 (E_RNA) where: Base-Base interactions energy: -182.836 where: short stacking energy: -89.682 Base-Backbone interact. energy: -0.545 local terms energy: -111.391344 where: bonds (distance) C4'-P energy: -27.946 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -23.135 flat angles P-C4'-P energy: -16.167 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: 3 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -492.147238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.147238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.231286 (E_RNA) where: Base-Base interactions energy: -335.769 where: short stacking energy: -158.495 Base-Backbone interact. energy: -0.070 local terms energy: -156.392259 where: bonds (distance) C4'-P energy: -27.335 bonds (distance) P-C4' energy: -26.842 flat angles C4'-P-C4' energy: -30.407 flat angles P-C4'-P energy: -25.949 tors. eta vs tors. theta energy: -45.859 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: 6 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -479.408786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.408786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.408786 (E_RNA) where: Base-Base interactions energy: -333.700 where: short stacking energy: -158.012 Base-Backbone interact. energy: -0.003 local terms energy: -145.705679 where: bonds (distance) C4'-P energy: -19.017 bonds (distance) P-C4' energy: -24.594 flat angles C4'-P-C4' energy: -33.733 flat angles P-C4'-P energy: -22.465 tors. eta vs tors. theta energy: -45.896 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -471.132413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.132413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.309360 (E_RNA) where: Base-Base interactions energy: -320.368 where: short stacking energy: -146.850 Base-Backbone interact. energy: -0.290 local terms energy: -150.651173 where: bonds (distance) C4'-P energy: -26.379 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -30.814 flat angles P-C4'-P energy: -21.937 tors. eta vs tors. theta energy: -45.035 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -461.041854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.041854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.065284 (E_RNA) where: Base-Base interactions energy: -315.674 where: short stacking energy: -142.926 Base-Backbone interact. energy: 0.430 local terms energy: -145.821487 where: bonds (distance) C4'-P energy: -23.733 bonds (distance) P-C4' energy: -28.257 flat angles C4'-P-C4' energy: -28.400 flat angles P-C4'-P energy: -22.318 tors. eta vs tors. theta energy: -43.114 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -449.918759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.918759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.010265 (E_RNA) where: Base-Base interactions energy: -301.008 where: short stacking energy: -142.297 Base-Backbone interact. energy: 1.012 local terms energy: -150.013568 where: bonds (distance) C4'-P energy: -28.291 bonds (distance) P-C4' energy: -32.553 flat angles C4'-P-C4' energy: -28.770 flat angles P-C4'-P energy: -20.252 tors. eta vs tors. theta energy: -40.146 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: 6, replica: 2 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -348.653290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.653290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.887148 (E_RNA) where: Base-Base interactions energy: -222.342 where: short stacking energy: -106.473 Base-Backbone interact. energy: 0.447 local terms energy: -126.992984 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -25.131 flat angles C4'-P-C4' energy: -29.744 flat angles P-C4'-P energy: -20.238 tors. eta vs tors. theta energy: -26.722 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: 7, replica: 4 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -348.449061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.449061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.761632 (E_RNA) where: Base-Base interactions energy: -231.610 where: short stacking energy: -112.463 Base-Backbone interact. energy: -0.122 local terms energy: -117.030301 where: bonds (distance) C4'-P energy: -20.443 bonds (distance) P-C4' energy: -26.302 flat angles C4'-P-C4' energy: -19.838 flat angles P-C4'-P energy: -19.601 tors. eta vs tors. theta energy: -30.847 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -352.054459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.054459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.087437 (E_RNA) where: Base-Base interactions energy: -229.391 where: short stacking energy: -104.015 Base-Backbone interact. energy: -0.206 local terms energy: -122.490073 where: bonds (distance) C4'-P energy: -21.117 bonds (distance) P-C4' energy: -30.504 flat angles C4'-P-C4' energy: -23.349 flat angles P-C4'-P energy: -19.679 tors. eta vs tors. theta energy: -27.840 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: 135 Temperature: 1.300000 Total energy: -340.977880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.977880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.977880 (E_RNA) where: Base-Base interactions energy: -239.922 where: short stacking energy: -112.890 Base-Backbone interact. energy: -0.281 local terms energy: -100.774986 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -14.751 flat angles C4'-P-C4' energy: -26.275 flat angles P-C4'-P energy: -12.075 tors. eta vs tors. theta energy: -24.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -293.537042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.537042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.589558 (E_RNA) where: Base-Base interactions energy: -178.558 where: short stacking energy: -74.391 Base-Backbone interact. energy: -0.344 local terms energy: -114.688155 where: bonds (distance) C4'-P energy: -28.767 bonds (distance) P-C4' energy: -23.978 flat angles C4'-P-C4' energy: -26.443 flat angles P-C4'-P energy: -11.632 tors. eta vs tors. theta energy: -23.869 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -485.780475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.780475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.806023 (E_RNA) where: Base-Base interactions energy: -330.162 where: short stacking energy: -152.380 Base-Backbone interact. energy: -0.015 local terms energy: -155.628548 where: bonds (distance) C4'-P energy: -29.964 bonds (distance) P-C4' energy: -31.489 flat angles C4'-P-C4' energy: -27.872 flat angles P-C4'-P energy: -22.209 tors. eta vs tors. theta energy: -44.094 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: 136 Temperature: 0.950000 Total energy: -472.482783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.482783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.491381 (E_RNA) where: Base-Base interactions energy: -320.082 where: short stacking energy: -150.961 Base-Backbone interact. energy: 0.808 local terms energy: -153.217074 where: bonds (distance) C4'-P energy: -25.306 bonds (distance) P-C4' energy: -28.247 flat angles C4'-P-C4' energy: -34.013 flat angles P-C4'-P energy: -18.572 tors. eta vs tors. theta energy: -47.078 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -471.368642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.368642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.371441 (E_RNA) where: Base-Base interactions energy: -317.063 where: short stacking energy: -151.328 Base-Backbone interact. energy: -0.731 local terms energy: -153.578119 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -30.690 flat angles C4'-P-C4' energy: -33.425 flat angles P-C4'-P energy: -20.675 tors. eta vs tors. theta energy: -45.419 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -460.235064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.235064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.471969 (E_RNA) where: Base-Base interactions energy: -306.484 where: short stacking energy: -150.338 Base-Backbone interact. energy: -0.673 local terms energy: -153.315156 where: bonds (distance) C4'-P energy: -21.538 bonds (distance) P-C4' energy: -28.191 flat angles C4'-P-C4' energy: -33.834 flat angles P-C4'-P energy: -23.922 tors. eta vs tors. theta energy: -45.830 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: 5, replica: 5 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -466.847506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.847506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.941538 (E_RNA) where: Base-Base interactions energy: -316.484 where: short stacking energy: -145.424 Base-Backbone interact. energy: -0.058 local terms energy: -150.398921 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -24.111 flat angles C4'-P-C4' energy: -34.003 flat angles P-C4'-P energy: -19.034 tors. eta vs tors. theta energy: -47.227 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -354.257461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.257461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.321978 (E_RNA) where: Base-Base interactions energy: -224.124 where: short stacking energy: -113.014 Base-Backbone interact. energy: -0.298 local terms energy: -129.900345 where: bonds (distance) C4'-P energy: -26.390 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -30.017 flat angles P-C4'-P energy: -21.600 tors. eta vs tors. theta energy: -25.897 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: 4 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -363.774300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.774300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.987451 (E_RNA) where: Base-Base interactions energy: -251.841 where: short stacking energy: -112.808 Base-Backbone interact. energy: -0.015 local terms energy: -112.131407 where: bonds (distance) C4'-P energy: -15.043 bonds (distance) P-C4' energy: -26.110 flat angles C4'-P-C4' energy: -25.281 flat angles P-C4'-P energy: -12.326 tors. eta vs tors. theta energy: -33.371 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -342.151841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.151841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.206700 (E_RNA) where: Base-Base interactions energy: -228.623 where: short stacking energy: -105.333 Base-Backbone interact. energy: -0.011 local terms energy: -113.572485 where: bonds (distance) C4'-P energy: -18.574 bonds (distance) P-C4' energy: -30.048 flat angles C4'-P-C4' energy: -20.937 flat angles P-C4'-P energy: -15.713 tors. eta vs tors. theta energy: -28.301 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -329.202415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.202415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.554146 (E_RNA) where: Base-Base interactions energy: -218.907 where: short stacking energy: -110.527 Base-Backbone interact. energy: 0.776 local terms energy: -111.423757 where: bonds (distance) C4'-P energy: -26.696 bonds (distance) P-C4' energy: -20.488 flat angles C4'-P-C4' energy: -24.529 flat angles P-C4'-P energy: -17.529 tors. eta vs tors. theta energy: -22.181 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: 9 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -312.991786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.991786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.012517 (E_RNA) where: Base-Base interactions energy: -200.023 where: short stacking energy: -87.042 Base-Backbone interact. energy: 1.316 local terms energy: -114.305779 where: bonds (distance) C4'-P energy: -20.884 bonds (distance) P-C4' energy: -30.887 flat angles C4'-P-C4' energy: -24.155 flat angles P-C4'-P energy: -19.879 tors. eta vs tors. theta energy: -18.500 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: 6 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -489.392606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.392606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.436485 (E_RNA) where: Base-Base interactions energy: -325.705 where: short stacking energy: -150.725 Base-Backbone interact. energy: -1.003 local terms energy: -162.729323 where: bonds (distance) C4'-P energy: -28.507 bonds (distance) P-C4' energy: -32.235 flat angles C4'-P-C4' energy: -32.193 flat angles P-C4'-P energy: -24.193 tors. eta vs tors. theta energy: -45.602 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: 3 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -481.461978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.461978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.498326 (E_RNA) where: Base-Base interactions energy: -329.149 where: short stacking energy: -155.069 Base-Backbone interact. energy: -0.083 local terms energy: -152.266320 where: bonds (distance) C4'-P energy: -26.062 bonds (distance) P-C4' energy: -29.577 flat angles C4'-P-C4' energy: -30.610 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -44.856 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: 10 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -475.428919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.428919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.441962 (E_RNA) where: Base-Base interactions energy: -331.336 where: short stacking energy: -147.102 Base-Backbone interact. energy: -0.270 local terms energy: -143.835915 where: bonds (distance) C4'-P energy: -27.608 bonds (distance) P-C4' energy: -25.019 flat angles C4'-P-C4' energy: -28.066 flat angles P-C4'-P energy: -20.956 tors. eta vs tors. theta energy: -42.187 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -481.651516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.651516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.683336 (E_RNA) where: Base-Base interactions energy: -335.329 where: short stacking energy: -155.593 Base-Backbone interact. energy: -0.017 local terms energy: -146.337794 where: bonds (distance) C4'-P energy: -24.168 bonds (distance) P-C4' energy: -25.353 flat angles C4'-P-C4' energy: -31.742 flat angles P-C4'-P energy: -21.127 tors. eta vs tors. theta energy: -43.948 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: 8 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -458.786051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.786051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.814201 (E_RNA) where: Base-Base interactions energy: -325.071 where: short stacking energy: -143.782 Base-Backbone interact. energy: -0.093 local terms energy: -133.649908 where: bonds (distance) C4'-P energy: -18.160 bonds (distance) P-C4' energy: -28.334 flat angles C4'-P-C4' energy: -28.364 flat angles P-C4'-P energy: -17.233 tors. eta vs tors. theta energy: -41.558 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: 4 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -414.967127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.967127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.020136 (E_RNA) where: Base-Base interactions energy: -279.914 where: short stacking energy: -127.711 Base-Backbone interact. energy: -0.259 local terms energy: -134.847307 where: bonds (distance) C4'-P energy: -22.614 bonds (distance) P-C4' energy: -22.362 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -18.519 tors. eta vs tors. theta energy: -40.236 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: 137 Temperature: 1.200000 Total energy: -336.624329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.624329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.651709 (E_RNA) where: Base-Base interactions energy: -219.032 where: short stacking energy: -102.405 Base-Backbone interact. energy: 0.627 local terms energy: -118.247156 where: bonds (distance) C4'-P energy: -21.028 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -26.504 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: -22.331 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -321.581921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.581921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.630829 (E_RNA) where: Base-Base interactions energy: -203.801 where: short stacking energy: -85.711 Base-Backbone interact. energy: 0.162 local terms energy: -117.992212 where: bonds (distance) C4'-P energy: -24.221 bonds (distance) P-C4' energy: -27.141 flat angles C4'-P-C4' energy: -28.107 flat angles P-C4'-P energy: -19.990 tors. eta vs tors. theta energy: -18.533 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: 1 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -317.727878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.727878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.816291 (E_RNA) where: Base-Base interactions energy: -205.987 where: short stacking energy: -84.011 Base-Backbone interact. energy: -1.389 local terms energy: -110.440604 where: bonds (distance) C4'-P energy: -31.184 bonds (distance) P-C4' energy: -22.024 flat angles C4'-P-C4' energy: -24.889 flat angles P-C4'-P energy: -13.585 tors. eta vs tors. theta energy: -18.759 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -296.760693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.760693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.867493 (E_RNA) where: Base-Base interactions energy: -192.208 where: short stacking energy: -81.256 Base-Backbone interact. energy: -0.432 local terms energy: -104.228298 where: bonds (distance) C4'-P energy: -20.500 bonds (distance) P-C4' energy: -31.300 flat angles C4'-P-C4' energy: -26.493 flat angles P-C4'-P energy: -10.289 tors. eta vs tors. theta energy: -15.646 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -496.027611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.027611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.086723 (E_RNA) where: Base-Base interactions energy: -340.322 where: short stacking energy: -162.591 Base-Backbone interact. energy: -0.166 local terms energy: -155.599100 where: bonds (distance) C4'-P energy: -28.975 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -32.254 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: -47.392 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: 6 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -477.592337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.592337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.758592 (E_RNA) where: Base-Base interactions energy: -326.906 where: short stacking energy: -148.080 Base-Backbone interact. energy: -0.370 local terms energy: -150.482320 where: bonds (distance) C4'-P energy: -26.581 bonds (distance) P-C4' energy: -28.301 flat angles C4'-P-C4' energy: -28.320 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -45.243 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -476.656066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.656066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.695562 (E_RNA) where: Base-Base interactions energy: -325.665 where: short stacking energy: -152.453 Base-Backbone interact. energy: -0.111 local terms energy: -150.918968 where: bonds (distance) C4'-P energy: -28.509 bonds (distance) P-C4' energy: -26.691 flat angles C4'-P-C4' energy: -28.748 flat angles P-C4'-P energy: -18.705 tors. eta vs tors. theta energy: -48.265 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -466.582874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.582874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.669911 (E_RNA) where: Base-Base interactions energy: -324.059 where: short stacking energy: -152.178 Base-Backbone interact. energy: -0.107 local terms energy: -142.503982 where: bonds (distance) C4'-P energy: -20.256 bonds (distance) P-C4' energy: -29.609 flat angles C4'-P-C4' energy: -25.785 flat angles P-C4'-P energy: -20.868 tors. eta vs tors. theta energy: -45.986 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -461.122376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.122376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.122376 (E_RNA) where: Base-Base interactions energy: -322.810 where: short stacking energy: -147.064 Base-Backbone interact. energy: -0.078 local terms energy: -138.234041 where: bonds (distance) C4'-P energy: -20.716 bonds (distance) P-C4' energy: -23.708 flat angles C4'-P-C4' energy: -31.319 flat angles P-C4'-P energy: -22.187 tors. eta vs tors. theta energy: -40.304 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -467.160392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.160392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.228657 (E_RNA) where: Base-Base interactions energy: -322.814 where: short stacking energy: -147.435 Base-Backbone interact. energy: -0.185 local terms energy: -144.229829 where: bonds (distance) C4'-P energy: -28.732 bonds (distance) P-C4' energy: -22.762 flat angles C4'-P-C4' energy: -27.885 flat angles P-C4'-P energy: -20.821 tors. eta vs tors. theta energy: -44.031 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: 138 Temperature: 1.200000 Total energy: -344.916825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.916825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.026047 (E_RNA) where: Base-Base interactions energy: -245.869 where: short stacking energy: -109.323 Base-Backbone interact. energy: -0.311 local terms energy: -98.845957 where: bonds (distance) C4'-P energy: -17.438 bonds (distance) P-C4' energy: -12.378 flat angles C4'-P-C4' energy: -29.459 flat angles P-C4'-P energy: -13.118 tors. eta vs tors. theta energy: -26.453 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: 2 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -330.641309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.641309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.671169 (E_RNA) where: Base-Base interactions energy: -219.988 where: short stacking energy: -95.990 Base-Backbone interact. energy: -1.755 local terms energy: -108.928328 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -26.188 flat angles P-C4'-P energy: -11.037 tors. eta vs tors. theta energy: -24.817 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -301.231090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.231090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.376675 (E_RNA) where: Base-Base interactions energy: -192.401 where: short stacking energy: -77.380 Base-Backbone interact. energy: -0.305 local terms energy: -108.670534 where: bonds (distance) C4'-P energy: -20.863 bonds (distance) P-C4' energy: -23.046 flat angles C4'-P-C4' energy: -26.917 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -16.713 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: 1 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -296.223888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.223888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.554788 (E_RNA) where: Base-Base interactions energy: -194.065 where: short stacking energy: -78.288 Base-Backbone interact. energy: -0.487 local terms energy: -102.002120 where: bonds (distance) C4'-P energy: -26.212 bonds (distance) P-C4' energy: -19.162 flat angles C4'-P-C4' energy: -28.588 flat angles P-C4'-P energy: -10.894 tors. eta vs tors. theta energy: -17.145 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: 3 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -493.200842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.200842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.207184 (E_RNA) where: Base-Base interactions energy: -338.823 where: short stacking energy: -152.241 Base-Backbone interact. energy: -0.603 local terms energy: -153.781963 where: bonds (distance) C4'-P energy: -27.915 bonds (distance) P-C4' energy: -27.724 flat angles C4'-P-C4' energy: -30.179 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -47.698 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -472.852879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.852879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.855433 (E_RNA) where: Base-Base interactions energy: -318.359 where: short stacking energy: -147.113 Base-Backbone interact. energy: -0.005 local terms energy: -154.491090 where: bonds (distance) C4'-P energy: -29.537 bonds (distance) P-C4' energy: -27.385 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -43.328 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: 5 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -480.752977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.752977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.783947 (E_RNA) where: Base-Base interactions energy: -329.181 where: short stacking energy: -153.369 Base-Backbone interact. energy: -0.003 local terms energy: -151.600468 where: bonds (distance) C4'-P energy: -23.683 bonds (distance) P-C4' energy: -25.749 flat angles C4'-P-C4' energy: -31.357 flat angles P-C4'-P energy: -22.980 tors. eta vs tors. theta energy: -47.831 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: 139 Temperature: 1.050000 Total energy: -467.250305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.250305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.451093 (E_RNA) where: Base-Base interactions energy: -329.660 where: short stacking energy: -156.188 Base-Backbone interact. energy: -0.242 local terms energy: -137.549237 where: bonds (distance) C4'-P energy: -22.737 bonds (distance) P-C4' energy: -23.991 flat angles C4'-P-C4' energy: -27.558 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -42.545 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: 10 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -463.951125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.951125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.044836 (E_RNA) where: Base-Base interactions energy: -316.494 where: short stacking energy: -150.490 Base-Backbone interact. energy: -0.002 local terms energy: -147.548858 where: bonds (distance) C4'-P energy: -26.725 bonds (distance) P-C4' energy: -21.996 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -46.726 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: 4 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -447.362667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.362667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.362667 (E_RNA) where: Base-Base interactions energy: -313.506 where: short stacking energy: -139.193 Base-Backbone interact. energy: -0.679 local terms energy: -133.177834 where: bonds (distance) C4'-P energy: -17.878 bonds (distance) P-C4' energy: -23.110 flat angles C4'-P-C4' energy: -26.110 flat angles P-C4'-P energy: -22.543 tors. eta vs tors. theta energy: -43.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -347.485386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.485386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.560042 (E_RNA) where: Base-Base interactions energy: -243.531 where: short stacking energy: -111.323 Base-Backbone interact. energy: -0.150 local terms energy: -103.878702 where: bonds (distance) C4'-P energy: -14.680 bonds (distance) P-C4' energy: -21.483 flat angles C4'-P-C4' energy: -24.265 flat angles P-C4'-P energy: -11.603 tors. eta vs tors. theta energy: -31.847 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -306.589283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.589283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.589283 (E_RNA) where: Base-Base interactions energy: -188.495 where: short stacking energy: -90.761 Base-Backbone interact. energy: -0.140 local terms energy: -117.954852 where: bonds (distance) C4'-P energy: -22.813 bonds (distance) P-C4' energy: -31.530 flat angles C4'-P-C4' energy: -22.961 flat angles P-C4'-P energy: -13.584 tors. eta vs tors. theta energy: -27.067 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: 9, replica: 2 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -294.238248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.238248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.257345 (E_RNA) where: Base-Base interactions energy: -192.485 where: short stacking energy: -83.109 Base-Backbone interact. energy: 1.359 local terms energy: -103.130884 where: bonds (distance) C4'-P energy: -17.248 bonds (distance) P-C4' energy: -23.198 flat angles C4'-P-C4' energy: -20.864 flat angles P-C4'-P energy: -22.107 tors. eta vs tors. theta energy: -19.714 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -293.138906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.138906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.195014 (E_RNA) where: Base-Base interactions energy: -190.506 where: short stacking energy: -88.196 Base-Backbone interact. energy: -0.212 local terms energy: -102.476568 where: bonds (distance) C4'-P energy: -21.372 bonds (distance) P-C4' energy: -25.281 flat angles C4'-P-C4' energy: -23.264 flat angles P-C4'-P energy: -16.271 tors. eta vs tors. theta energy: -16.288 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: 3 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -493.253447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.253447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.253447 (E_RNA) where: Base-Base interactions energy: -341.421 where: short stacking energy: -154.293 Base-Backbone interact. energy: -0.023 local terms energy: -151.809165 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -21.063 flat angles C4'-P-C4' energy: -34.437 flat angles P-C4'-P energy: -23.966 tors. eta vs tors. theta energy: -44.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -478.972082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.972082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.124471 (E_RNA) where: Base-Base interactions energy: -329.059 where: short stacking energy: -155.194 Base-Backbone interact. energy: -0.013 local terms energy: -150.052437 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -27.161 flat angles C4'-P-C4' energy: -32.174 flat angles P-C4'-P energy: -24.500 tors. eta vs tors. theta energy: -42.240 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: 5 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -474.087874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.087874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.121942 (E_RNA) where: Base-Base interactions energy: -327.220 where: short stacking energy: -150.019 Base-Backbone interact. energy: -0.022 local terms energy: -146.879731 where: bonds (distance) C4'-P energy: -29.182 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -17.635 tors. eta vs tors. theta energy: -44.189 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: 8 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -424.275584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.275584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.294476 (E_RNA) where: Base-Base interactions energy: -282.682 where: short stacking energy: -125.223 Base-Backbone interact. energy: -0.044 local terms energy: -141.568885 where: bonds (distance) C4'-P energy: -28.481 bonds (distance) P-C4' energy: -26.037 flat angles C4'-P-C4' energy: -30.507 flat angles P-C4'-P energy: -19.654 tors. eta vs tors. theta energy: -36.891 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -460.504347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.504347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.534706 (E_RNA) where: Base-Base interactions energy: -322.110 where: short stacking energy: -143.572 Base-Backbone interact. energy: -0.396 local terms energy: -138.028151 where: bonds (distance) C4'-P energy: -24.536 bonds (distance) P-C4' energy: -21.138 flat angles C4'-P-C4' energy: -30.769 flat angles P-C4'-P energy: -17.580 tors. eta vs tors. theta energy: -44.006 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: 140 Temperature: 1.150000 Total energy: -458.766071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.766071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.975166 (E_RNA) where: Base-Base interactions energy: -312.229 where: short stacking energy: -147.017 Base-Backbone interact. energy: -0.776 local terms energy: -145.969899 where: bonds (distance) C4'-P energy: -26.969 bonds (distance) P-C4' energy: -29.278 flat angles C4'-P-C4' energy: -27.976 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -39.630 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -333.089236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.089236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.126132 (E_RNA) where: Base-Base interactions energy: -226.569 where: short stacking energy: -98.691 Base-Backbone interact. energy: -0.393 local terms energy: -106.164289 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -18.105 flat angles C4'-P-C4' energy: -22.226 flat angles P-C4'-P energy: -19.673 tors. eta vs tors. theta energy: -21.246 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: 9 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -304.867703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.867703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.903433 (E_RNA) where: Base-Base interactions energy: -197.504 where: short stacking energy: -88.097 Base-Backbone interact. energy: 0.117 local terms energy: -107.516611 where: bonds (distance) C4'-P energy: -29.062 bonds (distance) P-C4' energy: -22.252 flat angles C4'-P-C4' energy: -23.739 flat angles P-C4'-P energy: -13.221 tors. eta vs tors. theta energy: -19.242 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -304.680859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.680859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.754542 (E_RNA) where: Base-Base interactions energy: -207.290 where: short stacking energy: -100.392 Base-Backbone interact. energy: -0.150 local terms energy: -97.314209 where: bonds (distance) C4'-P energy: -18.195 bonds (distance) P-C4' energy: -18.314 flat angles C4'-P-C4' energy: -19.429 flat angles P-C4'-P energy: -14.265 tors. eta vs tors. theta energy: -27.112 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: 2 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -297.824822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.824822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.932769 (E_RNA) where: Base-Base interactions energy: -183.954 where: short stacking energy: -78.653 Base-Backbone interact. energy: -0.010 local terms energy: -113.968815 where: bonds (distance) C4'-P energy: -29.442 bonds (distance) P-C4' energy: -21.328 flat angles C4'-P-C4' energy: -21.699 flat angles P-C4'-P energy: -20.663 tors. eta vs tors. theta energy: -20.836 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -481.378834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.378834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.398932 (E_RNA) where: Base-Base interactions energy: -332.584 where: short stacking energy: -151.057 Base-Backbone interact. energy: -0.028 local terms energy: -148.786601 where: bonds (distance) C4'-P energy: -27.861 bonds (distance) P-C4' energy: -22.973 flat angles C4'-P-C4' energy: -31.254 flat angles P-C4'-P energy: -23.766 tors. eta vs tors. theta energy: -42.933 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -486.418947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.418947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.422443 (E_RNA) where: Base-Base interactions energy: -331.180 where: short stacking energy: -154.185 Base-Backbone interact. energy: -0.001 local terms energy: -155.241465 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -28.722 flat angles C4'-P-C4' energy: -34.895 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -47.418 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: 5 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -473.971581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.971581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.011455 (E_RNA) where: Base-Base interactions energy: -332.546 where: short stacking energy: -150.526 Base-Backbone interact. energy: -0.394 local terms energy: -141.072071 where: bonds (distance) C4'-P energy: -23.865 bonds (distance) P-C4' energy: -22.285 flat angles C4'-P-C4' energy: -33.337 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -40.901 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: 10 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -470.321509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.321509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.411101 (E_RNA) where: Base-Base interactions energy: -323.872 where: short stacking energy: -149.791 Base-Backbone interact. energy: -0.079 local terms energy: -146.460002 where: bonds (distance) C4'-P energy: -28.146 bonds (distance) P-C4' energy: -20.538 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -44.664 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: 141 Temperature: 1.100000 Total energy: -413.163844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.163844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.268416 (E_RNA) where: Base-Base interactions energy: -284.734 where: short stacking energy: -129.465 Base-Backbone interact. energy: -0.011 local terms energy: -128.523365 where: bonds (distance) C4'-P energy: -20.060 bonds (distance) P-C4' energy: -26.297 flat angles C4'-P-C4' energy: -29.121 flat angles P-C4'-P energy: -15.268 tors. eta vs tors. theta energy: -37.778 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: 4 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -405.388187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.388187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.601996 (E_RNA) where: Base-Base interactions energy: -279.008 where: short stacking energy: -127.504 Base-Backbone interact. energy: -0.688 local terms energy: -125.906192 where: bonds (distance) C4'-P energy: -23.770 bonds (distance) P-C4' energy: -22.285 flat angles C4'-P-C4' energy: -26.880 flat angles P-C4'-P energy: -15.640 tors. eta vs tors. theta energy: -37.330 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -349.142844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.142844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.176554 (E_RNA) where: Base-Base interactions energy: -238.236 where: short stacking energy: -112.434 Base-Backbone interact. energy: -0.161 local terms energy: -110.779974 where: bonds (distance) C4'-P energy: -29.098 bonds (distance) P-C4' energy: -23.617 flat angles C4'-P-C4' energy: -21.476 flat angles P-C4'-P energy: -7.579 tors. eta vs tors. theta energy: -29.010 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: 9 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -300.209954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.209954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.610826 (E_RNA) where: Base-Base interactions energy: -181.537 where: short stacking energy: -88.327 Base-Backbone interact. energy: -0.343 local terms energy: -118.731139 where: bonds (distance) C4'-P energy: -30.527 bonds (distance) P-C4' energy: -23.219 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -16.703 tors. eta vs tors. theta energy: -16.941 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: 1 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -287.457449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.457449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.457449 (E_RNA) where: Base-Base interactions energy: -193.167 where: short stacking energy: -89.146 Base-Backbone interact. energy: -0.454 local terms energy: -93.836570 where: bonds (distance) C4'-P energy: -26.095 bonds (distance) P-C4' energy: -23.414 flat angles C4'-P-C4' energy: -15.211 flat angles P-C4'-P energy: -13.683 tors. eta vs tors. theta energy: -15.432 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -280.952778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.952778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.316336 (E_RNA) where: Base-Base interactions energy: -188.281 where: short stacking energy: -91.610 Base-Backbone interact. energy: -0.556 local terms energy: -92.479259 where: bonds (distance) C4'-P energy: -22.683 bonds (distance) P-C4' energy: -15.628 flat angles C4'-P-C4' energy: -25.253 flat angles P-C4'-P energy: -9.340 tors. eta vs tors. theta energy: -19.575 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: 1, replica: 3 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -482.631663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.631663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.664336 (E_RNA) where: Base-Base interactions energy: -325.890 where: short stacking energy: -150.684 Base-Backbone interact. energy: -0.047 local terms energy: -156.728269 where: bonds (distance) C4'-P energy: -26.725 bonds (distance) P-C4' energy: -30.583 flat angles C4'-P-C4' energy: -30.808 flat angles P-C4'-P energy: -22.029 tors. eta vs tors. theta energy: -46.583 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: 142 Temperature: 0.950000 Total energy: -485.790865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.790865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.800496 (E_RNA) where: Base-Base interactions energy: -334.095 where: short stacking energy: -150.467 Base-Backbone interact. energy: -0.002 local terms energy: -151.704060 where: bonds (distance) C4'-P energy: -26.211 bonds (distance) P-C4' energy: -28.685 flat angles C4'-P-C4' energy: -31.913 flat angles P-C4'-P energy: -21.583 tors. eta vs tors. theta energy: -43.311 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -471.832391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.832391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.866423 (E_RNA) where: Base-Base interactions energy: -324.447 where: short stacking energy: -147.424 Base-Backbone interact. energy: -0.010 local terms energy: -147.408863 where: bonds (distance) C4'-P energy: -25.384 bonds (distance) P-C4' energy: -22.508 flat angles C4'-P-C4' energy: -32.442 flat angles P-C4'-P energy: -22.560 tors. eta vs tors. theta energy: -44.514 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -469.667349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.667349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.702615 (E_RNA) where: Base-Base interactions energy: -327.884 where: short stacking energy: -148.978 Base-Backbone interact. energy: 1.551 local terms energy: -143.369420 where: bonds (distance) C4'-P energy: -27.397 bonds (distance) P-C4' energy: -23.288 flat angles C4'-P-C4' energy: -27.914 flat angles P-C4'-P energy: -20.031 tors. eta vs tors. theta energy: -44.740 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: 8 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -451.647921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.647921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.693949 (E_RNA) where: Base-Base interactions energy: -310.491 where: short stacking energy: -151.268 Base-Backbone interact. energy: 0.725 local terms energy: -141.927554 where: bonds (distance) C4'-P energy: -20.425 bonds (distance) P-C4' energy: -28.087 flat angles C4'-P-C4' energy: -31.415 flat angles P-C4'-P energy: -20.390 tors. eta vs tors. theta energy: -41.611 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -409.316881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.316881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.417018 (E_RNA) where: Base-Base interactions energy: -270.166 where: short stacking energy: -125.805 Base-Backbone interact. energy: -0.020 local terms energy: -139.231437 where: bonds (distance) C4'-P energy: -25.565 bonds (distance) P-C4' energy: -28.193 flat angles C4'-P-C4' energy: -28.488 flat angles P-C4'-P energy: -16.125 tors. eta vs tors. theta energy: -40.861 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -355.189651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.189651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.211354 (E_RNA) where: Base-Base interactions energy: -237.851 where: short stacking energy: -116.248 Base-Backbone interact. energy: -0.208 local terms energy: -117.152086 where: bonds (distance) C4'-P energy: -26.899 bonds (distance) P-C4' energy: -20.630 flat angles C4'-P-C4' energy: -23.445 flat angles P-C4'-P energy: -18.576 tors. eta vs tors. theta energy: -27.603 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -298.645148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.645148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.683788 (E_RNA) where: Base-Base interactions energy: -194.067 where: short stacking energy: -76.546 Base-Backbone interact. energy: -0.661 local terms energy: -103.956233 where: bonds (distance) C4'-P energy: -20.721 bonds (distance) P-C4' energy: -28.422 flat angles C4'-P-C4' energy: -19.557 flat angles P-C4'-P energy: -20.736 tors. eta vs tors. theta energy: -14.519 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -336.682093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.682093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.759355 (E_RNA) where: Base-Base interactions energy: -229.470 where: short stacking energy: -110.801 Base-Backbone interact. energy: -0.076 local terms energy: -107.212918 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -18.499 flat angles C4'-P-C4' energy: -20.915 flat angles P-C4'-P energy: -15.799 tors. eta vs tors. theta energy: -26.875 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: 1 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -289.314766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.314766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.426899 (E_RNA) where: Base-Base interactions energy: -186.182 where: short stacking energy: -88.704 Base-Backbone interact. energy: -0.509 local terms energy: -102.736643 where: bonds (distance) C4'-P energy: -21.844 bonds (distance) P-C4' energy: -22.083 flat angles C4'-P-C4' energy: -24.523 flat angles P-C4'-P energy: -15.291 tors. eta vs tors. theta energy: -18.996 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -481.959292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.959292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.998918 (E_RNA) where: Base-Base interactions energy: -325.671 where: short stacking energy: -152.431 Base-Backbone interact. energy: -0.020 local terms energy: -156.307524 where: bonds (distance) C4'-P energy: -28.829 bonds (distance) P-C4' energy: -31.784 flat angles C4'-P-C4' energy: -28.111 flat angles P-C4'-P energy: -22.272 tors. eta vs tors. theta energy: -45.311 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -484.785230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.785230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.823420 (E_RNA) where: Base-Base interactions energy: -333.910 where: short stacking energy: -150.292 Base-Backbone interact. energy: -0.301 local terms energy: -150.612912 where: bonds (distance) C4'-P energy: -25.112 bonds (distance) P-C4' energy: -23.573 flat angles C4'-P-C4' energy: -31.498 flat angles P-C4'-P energy: -25.086 tors. eta vs tors. theta energy: -45.344 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: 143 Temperature: 1.000000 Total energy: -462.751441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.751441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.755402 (E_RNA) where: Base-Base interactions energy: -314.551 where: short stacking energy: -140.832 Base-Backbone interact. energy: -0.600 local terms energy: -147.604772 where: bonds (distance) C4'-P energy: -26.489 bonds (distance) P-C4' energy: -27.995 flat angles C4'-P-C4' energy: -32.178 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: -41.626 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -471.025340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.025340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.190225 (E_RNA) where: Base-Base interactions energy: -323.727 where: short stacking energy: -149.215 Base-Backbone interact. energy: -0.012 local terms energy: -147.451271 where: bonds (distance) C4'-P energy: -31.117 bonds (distance) P-C4' energy: -27.288 flat angles C4'-P-C4' energy: -29.590 flat angles P-C4'-P energy: -19.322 tors. eta vs tors. theta energy: -40.135 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -452.289358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.289358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.289358 (E_RNA) where: Base-Base interactions energy: -312.289 where: short stacking energy: -142.049 Base-Backbone interact. energy: -0.384 local terms energy: -139.616193 where: bonds (distance) C4'-P energy: -23.227 bonds (distance) P-C4' energy: -22.541 flat angles C4'-P-C4' energy: -27.981 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -42.799 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -396.826798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.826798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.875874 (E_RNA) where: Base-Base interactions energy: -271.675 where: short stacking energy: -124.998 Base-Backbone interact. energy: -0.157 local terms energy: -125.044099 where: bonds (distance) C4'-P energy: -23.964 bonds (distance) P-C4' energy: -24.992 flat angles C4'-P-C4' energy: -24.993 flat angles P-C4'-P energy: -15.652 tors. eta vs tors. theta energy: -35.443 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -348.249152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.249152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.397447 (E_RNA) where: Base-Base interactions energy: -236.285 where: short stacking energy: -112.405 Base-Backbone interact. energy: -1.852 local terms energy: -110.260018 where: bonds (distance) C4'-P energy: -14.808 bonds (distance) P-C4' energy: -24.639 flat angles C4'-P-C4' energy: -28.758 flat angles P-C4'-P energy: -15.780 tors. eta vs tors. theta energy: -26.275 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: 2 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -315.951479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.951479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.996610 (E_RNA) where: Base-Base interactions energy: -206.237 where: short stacking energy: -86.624 Base-Backbone interact. energy: 0.448 local terms energy: -110.207824 where: bonds (distance) C4'-P energy: -20.020 bonds (distance) P-C4' energy: -30.234 flat angles C4'-P-C4' energy: -26.146 flat angles P-C4'-P energy: -11.723 tors. eta vs tors. theta energy: -22.085 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: 143 Temperature: 1.300000 Total energy: -298.298092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.298092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.398517 (E_RNA) where: Base-Base interactions energy: -192.112 where: short stacking energy: -80.220 Base-Backbone interact. energy: -0.100 local terms energy: -106.186271 where: bonds (distance) C4'-P energy: -25.185 bonds (distance) P-C4' energy: -16.085 flat angles C4'-P-C4' energy: -24.768 flat angles P-C4'-P energy: -19.747 tors. eta vs tors. theta energy: -20.401 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -281.481276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.481276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.660292 (E_RNA) where: Base-Base interactions energy: -178.489 where: short stacking energy: -84.746 Base-Backbone interact. energy: 1.023 local terms energy: -104.194317 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -25.438 flat angles C4'-P-C4' energy: -27.267 flat angles P-C4'-P energy: -12.756 tors. eta vs tors. theta energy: -14.789 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: 3 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -492.692130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.692130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.813906 (E_RNA) where: Base-Base interactions energy: -327.961 where: short stacking energy: -151.800 Base-Backbone interact. energy: -0.295 local terms energy: -164.557523 where: bonds (distance) C4'-P energy: -27.070 bonds (distance) P-C4' energy: -30.685 flat angles C4'-P-C4' energy: -35.715 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -46.570 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: 144 Temperature: 0.950000 Total energy: -483.422990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.422990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.591819 (E_RNA) where: Base-Base interactions energy: -327.336 where: short stacking energy: -148.442 Base-Backbone interact. energy: -0.657 local terms energy: -155.599484 where: bonds (distance) C4'-P energy: -27.806 bonds (distance) P-C4' energy: -29.387 flat angles C4'-P-C4' energy: -32.070 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -44.305 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -471.954256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.954256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.155638 (E_RNA) where: Base-Base interactions energy: -335.671 where: short stacking energy: -151.551 Base-Backbone interact. energy: -0.255 local terms energy: -136.229952 where: bonds (distance) C4'-P energy: -21.162 bonds (distance) P-C4' energy: -20.059 flat angles C4'-P-C4' energy: -32.738 flat angles P-C4'-P energy: -19.979 tors. eta vs tors. theta energy: -42.291 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: 10 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -469.691642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.691642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.006201 (E_RNA) where: Base-Base interactions energy: -325.205 where: short stacking energy: -149.569 Base-Backbone interact. energy: 0.566 local terms energy: -145.367062 where: bonds (distance) C4'-P energy: -18.297 bonds (distance) P-C4' energy: -28.184 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -24.940 tors. eta vs tors. theta energy: -43.192 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: 5, replica: 8 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -422.995997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.995997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.408918 (E_RNA) where: Base-Base interactions energy: -288.125 where: short stacking energy: -128.972 Base-Backbone interact. energy: -0.229 local terms energy: -135.054255 where: bonds (distance) C4'-P energy: -27.363 bonds (distance) P-C4' energy: -16.658 flat angles C4'-P-C4' energy: -33.833 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -33.929 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: 6, replica: 4 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -402.337619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.337619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.412763 (E_RNA) where: Base-Base interactions energy: -269.037 where: short stacking energy: -121.335 Base-Backbone interact. energy: -0.203 local terms energy: -133.172594 where: bonds (distance) C4'-P energy: -22.789 bonds (distance) P-C4' energy: -26.935 flat angles C4'-P-C4' energy: -31.542 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -30.386 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: 144 Temperature: 1.200000 Total energy: -372.776145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.776145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.325011 (E_RNA) where: Base-Base interactions energy: -253.015 where: short stacking energy: -118.699 Base-Backbone interact. energy: -0.614 local terms energy: -119.696237 where: bonds (distance) C4'-P energy: -23.649 bonds (distance) P-C4' energy: -24.641 flat angles C4'-P-C4' energy: -18.166 flat angles P-C4'-P energy: -19.021 tors. eta vs tors. theta energy: -34.219 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -328.323163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.323163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.432246 (E_RNA) where: Base-Base interactions energy: -224.137 where: short stacking energy: -96.561 Base-Backbone interact. energy: -0.130 local terms energy: -104.164992 where: bonds (distance) C4'-P energy: -23.969 bonds (distance) P-C4' energy: -23.381 flat angles C4'-P-C4' energy: -21.010 flat angles P-C4'-P energy: -17.562 tors. eta vs tors. theta energy: -18.243 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: 1 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -329.550088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.550088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.690044 (E_RNA) where: Base-Base interactions energy: -213.491 where: short stacking energy: -84.321 Base-Backbone interact. energy: 0.218 local terms energy: -116.417345 where: bonds (distance) C4'-P energy: -16.543 bonds (distance) P-C4' energy: -26.954 flat angles C4'-P-C4' energy: -25.730 flat angles P-C4'-P energy: -21.468 tors. eta vs tors. theta energy: -25.722 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -285.888127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.888127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.002620 (E_RNA) where: Base-Base interactions energy: -177.601 where: short stacking energy: -66.871 Base-Backbone interact. energy: -0.354 local terms energy: -108.047993 where: bonds (distance) C4'-P energy: -24.337 bonds (distance) P-C4' energy: -28.957 flat angles C4'-P-C4' energy: -24.132 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -8.458 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -493.497834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.497834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.669363 (E_RNA) where: Base-Base interactions energy: -342.240 where: short stacking energy: -165.617 Base-Backbone interact. energy: -0.005 local terms energy: -151.424955 where: bonds (distance) C4'-P energy: -28.395 bonds (distance) P-C4' energy: -26.954 flat angles C4'-P-C4' energy: -34.485 flat angles P-C4'-P energy: -17.428 tors. eta vs tors. theta energy: -44.163 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: 5 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -486.733478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.733478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.952010 (E_RNA) where: Base-Base interactions energy: -331.183 where: short stacking energy: -160.199 Base-Backbone interact. energy: -0.306 local terms energy: -155.462392 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -28.033 flat angles C4'-P-C4' energy: -33.361 flat angles P-C4'-P energy: -21.955 tors. eta vs tors. theta energy: -47.245 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: 6 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -476.554207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.554207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.695874 (E_RNA) where: Base-Base interactions energy: -318.398 where: short stacking energy: -148.870 Base-Backbone interact. energy: -0.356 local terms energy: -157.942487 where: bonds (distance) C4'-P energy: -29.602 bonds (distance) P-C4' energy: -32.016 flat angles C4'-P-C4' energy: -32.912 flat angles P-C4'-P energy: -18.146 tors. eta vs tors. theta energy: -45.266 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: 10 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -465.433632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.433632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.649349 (E_RNA) where: Base-Base interactions energy: -319.582 where: short stacking energy: -152.597 Base-Backbone interact. energy: -0.015 local terms energy: -146.052772 where: bonds (distance) C4'-P energy: -26.005 bonds (distance) P-C4' energy: -25.080 flat angles C4'-P-C4' energy: -28.734 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -45.431 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: 145 Temperature: 1.100000 Total energy: -446.053539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.053539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.253325 (E_RNA) where: Base-Base interactions energy: -321.908 where: short stacking energy: -149.875 Base-Backbone interact. energy: 0.508 local terms energy: -124.852840 where: bonds (distance) C4'-P energy: -21.113 bonds (distance) P-C4' energy: -19.418 flat angles C4'-P-C4' energy: -25.717 flat angles P-C4'-P energy: -16.660 tors. eta vs tors. theta energy: -41.945 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -398.728958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.728958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.742531 (E_RNA) where: Base-Base interactions energy: -273.418 where: short stacking energy: -120.002 Base-Backbone interact. energy: 0.193 local terms energy: -125.517534 where: bonds (distance) C4'-P energy: -23.649 bonds (distance) P-C4' energy: -22.788 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -17.906 tors. eta vs tors. theta energy: -32.324 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -385.567889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.567889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.675021 (E_RNA) where: Base-Base interactions energy: -255.823 where: short stacking energy: -111.842 Base-Backbone interact. energy: -0.038 local terms energy: -129.814449 where: bonds (distance) C4'-P energy: -28.427 bonds (distance) P-C4' energy: -24.249 flat angles C4'-P-C4' energy: -25.298 flat angles P-C4'-P energy: -20.803 tors. eta vs tors. theta energy: -31.037 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: 1 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -317.328055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.328055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.376040 (E_RNA) where: Base-Base interactions energy: -205.707 where: short stacking energy: -91.867 Base-Backbone interact. energy: -0.513 local terms energy: -111.156056 where: bonds (distance) C4'-P energy: -27.624 bonds (distance) P-C4' energy: -26.561 flat angles C4'-P-C4' energy: -20.577 flat angles P-C4'-P energy: -17.329 tors. eta vs tors. theta energy: -19.065 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: 2 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -302.190548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.190548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.311900 (E_RNA) where: Base-Base interactions energy: -200.190 where: short stacking energy: -92.792 Base-Backbone interact. energy: -1.677 local terms energy: -100.445696 where: bonds (distance) C4'-P energy: -21.609 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -24.967 flat angles P-C4'-P energy: -14.888 tors. eta vs tors. theta energy: -16.805 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -284.319144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.319144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.431828 (E_RNA) where: Base-Base interactions energy: -182.910 where: short stacking energy: -75.450 Base-Backbone interact. energy: -0.893 local terms energy: -100.628735 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -18.726 flat angles C4'-P-C4' energy: -25.944 flat angles P-C4'-P energy: -19.410 tors. eta vs tors. theta energy: -12.736 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: 5 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -492.981804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.981804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.003406 (E_RNA) where: Base-Base interactions energy: -341.819 where: short stacking energy: -158.646 Base-Backbone interact. energy: -0.157 local terms energy: -151.027659 where: bonds (distance) C4'-P energy: -22.430 bonds (distance) P-C4' energy: -23.770 flat angles C4'-P-C4' energy: -32.942 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -48.317 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: 146 Temperature: 0.950000 Total energy: -483.023683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.023683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.073262 (E_RNA) where: Base-Base interactions energy: -334.884 where: short stacking energy: -155.152 Base-Backbone interact. energy: -0.169 local terms energy: -148.019762 where: bonds (distance) C4'-P energy: -26.910 bonds (distance) P-C4' energy: -28.052 flat angles C4'-P-C4' energy: -28.138 flat angles P-C4'-P energy: -16.838 tors. eta vs tors. theta energy: -48.081 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: 10 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -462.190961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.190961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.243897 (E_RNA) where: Base-Base interactions energy: -321.007 where: short stacking energy: -142.703 Base-Backbone interact. energy: -0.030 local terms energy: -141.206678 where: bonds (distance) C4'-P energy: -23.339 bonds (distance) P-C4' energy: -23.033 flat angles C4'-P-C4' energy: -32.312 flat angles P-C4'-P energy: -18.572 tors. eta vs tors. theta energy: -43.952 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -461.127913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.127913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.221270 (E_RNA) where: Base-Base interactions energy: -319.195 where: short stacking energy: -145.124 Base-Backbone interact. energy: -0.212 local terms energy: -141.814020 where: bonds (distance) C4'-P energy: -28.214 bonds (distance) P-C4' energy: -25.742 flat angles C4'-P-C4' energy: -27.011 flat angles P-C4'-P energy: -17.885 tors. eta vs tors. theta energy: -42.962 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -423.662693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.662693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.972810 (E_RNA) where: Base-Base interactions energy: -286.744 where: short stacking energy: -127.047 Base-Backbone interact. energy: 0.124 local terms energy: -137.352861 where: bonds (distance) C4'-P energy: -21.380 bonds (distance) P-C4' energy: -24.894 flat angles C4'-P-C4' energy: -31.838 flat angles P-C4'-P energy: -24.990 tors. eta vs tors. theta energy: -34.251 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: 8 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -443.284158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.284158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.297837 (E_RNA) where: Base-Base interactions energy: -316.964 where: short stacking energy: -145.148 Base-Backbone interact. energy: -0.075 local terms energy: -126.258184 where: bonds (distance) C4'-P energy: -12.439 bonds (distance) P-C4' energy: -20.809 flat angles C4'-P-C4' energy: -28.966 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: -41.888 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -337.781331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.781331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.177668 (E_RNA) where: Base-Base interactions energy: -226.468 where: short stacking energy: -98.658 Base-Backbone interact. energy: -0.293 local terms energy: -111.417179 where: bonds (distance) C4'-P energy: -21.494 bonds (distance) P-C4' energy: -25.702 flat angles C4'-P-C4' energy: -17.221 flat angles P-C4'-P energy: -19.099 tors. eta vs tors. theta energy: -27.902 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -317.843092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.843092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.885192 (E_RNA) where: Base-Base interactions energy: -219.334 where: short stacking energy: -103.207 Base-Backbone interact. energy: -0.749 local terms energy: -97.801409 where: bonds (distance) C4'-P energy: -17.437 bonds (distance) P-C4' energy: -22.559 flat angles C4'-P-C4' energy: -23.549 flat angles P-C4'-P energy: -12.945 tors. eta vs tors. theta energy: -21.312 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -325.130687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.130687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.192458 (E_RNA) where: Base-Base interactions energy: -220.633 where: short stacking energy: -103.433 Base-Backbone interact. energy: -0.105 local terms energy: -104.454244 where: bonds (distance) C4'-P energy: -19.698 bonds (distance) P-C4' energy: -23.174 flat angles C4'-P-C4' energy: -21.065 flat angles P-C4'-P energy: -15.984 tors. eta vs tors. theta energy: -24.532 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: 9 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -267.134293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.134293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.543028 (E_RNA) where: Base-Base interactions energy: -158.474 where: short stacking energy: -70.896 Base-Backbone interact. energy: -0.643 local terms energy: -108.426230 where: bonds (distance) C4'-P energy: -26.331 bonds (distance) P-C4' energy: -29.848 flat angles C4'-P-C4' energy: -28.118 flat angles P-C4'-P energy: -16.511 tors. eta vs tors. theta energy: -7.618 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -486.108296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.108296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.108296 (E_RNA) where: Base-Base interactions energy: -336.781 where: short stacking energy: -147.005 Base-Backbone interact. energy: -0.008 local terms energy: -149.318783 where: bonds (distance) C4'-P energy: -23.086 bonds (distance) P-C4' energy: -23.546 flat angles C4'-P-C4' energy: -34.115 flat angles P-C4'-P energy: -22.795 tors. eta vs tors. theta energy: -45.776 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: 2, replica: 3 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -485.427814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.427814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.464778 (E_RNA) where: Base-Base interactions energy: -330.799 where: short stacking energy: -158.751 Base-Backbone interact. energy: -0.044 local terms energy: -154.621547 where: bonds (distance) C4'-P energy: -26.257 bonds (distance) P-C4' energy: -27.937 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -23.822 tors. eta vs tors. theta energy: -45.627 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: 10 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -473.374028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.374028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.511686 (E_RNA) where: Base-Base interactions energy: -327.246 where: short stacking energy: -146.237 Base-Backbone interact. energy: -0.101 local terms energy: -146.164925 where: bonds (distance) C4'-P energy: -27.757 bonds (distance) P-C4' energy: -26.286 flat angles C4'-P-C4' energy: -25.554 flat angles P-C4'-P energy: -22.967 tors. eta vs tors. theta energy: -43.601 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: 4, replica: 6 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -459.599755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.599755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.845472 (E_RNA) where: Base-Base interactions energy: -312.811 where: short stacking energy: -143.824 Base-Backbone interact. energy: -0.466 local terms energy: -146.567886 where: bonds (distance) C4'-P energy: -24.701 bonds (distance) P-C4' energy: -28.173 flat angles C4'-P-C4' energy: -29.110 flat angles P-C4'-P energy: -21.537 tors. eta vs tors. theta energy: -43.047 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: 4 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -411.428589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.428589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.493618 (E_RNA) where: Base-Base interactions energy: -270.399 where: short stacking energy: -129.680 Base-Backbone interact. energy: -0.102 local terms energy: -140.992388 where: bonds (distance) C4'-P energy: -26.311 bonds (distance) P-C4' energy: -30.925 flat angles C4'-P-C4' energy: -27.944 flat angles P-C4'-P energy: -19.386 tors. eta vs tors. theta energy: -36.426 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: 8 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -408.907589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.907589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.976730 (E_RNA) where: Base-Base interactions energy: -273.271 where: short stacking energy: -123.550 Base-Backbone interact. energy: -0.273 local terms energy: -135.432856 where: bonds (distance) C4'-P energy: -25.915 bonds (distance) P-C4' energy: -25.963 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -33.503 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -351.811445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.811445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.064938 (E_RNA) where: Base-Base interactions energy: -227.139 where: short stacking energy: -105.903 Base-Backbone interact. energy: -0.097 local terms energy: -124.828292 where: bonds (distance) C4'-P energy: -27.585 bonds (distance) P-C4' energy: -27.074 flat angles C4'-P-C4' energy: -26.483 flat angles P-C4'-P energy: -17.278 tors. eta vs tors. theta energy: -26.409 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -322.335742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.335742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.357409 (E_RNA) where: Base-Base interactions energy: -219.510 where: short stacking energy: -90.376 Base-Backbone interact. energy: -0.423 local terms energy: -102.423629 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -13.412 flat angles C4'-P-C4' energy: -20.547 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -21.379 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: 7 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -318.966110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.966110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.019220 (E_RNA) where: Base-Base interactions energy: -209.768 where: short stacking energy: -90.980 Base-Backbone interact. energy: -0.706 local terms energy: -108.545226 where: bonds (distance) C4'-P energy: -26.379 bonds (distance) P-C4' energy: -25.304 flat angles C4'-P-C4' energy: -26.269 flat angles P-C4'-P energy: -14.668 tors. eta vs tors. theta energy: -15.925 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -285.073377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.073377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.106783 (E_RNA) where: Base-Base interactions energy: -183.360 where: short stacking energy: -74.058 Base-Backbone interact. energy: 2.842 local terms energy: -104.588709 where: bonds (distance) C4'-P energy: -26.667 bonds (distance) P-C4' energy: -20.882 flat angles C4'-P-C4' energy: -22.324 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -12.669 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -485.858278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.858278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.876115 (E_RNA) where: Base-Base interactions energy: -338.219 where: short stacking energy: -153.467 Base-Backbone interact. energy: -0.698 local terms energy: -146.959113 where: bonds (distance) C4'-P energy: -28.253 bonds (distance) P-C4' energy: -30.182 flat angles C4'-P-C4' energy: -28.360 flat angles P-C4'-P energy: -13.410 tors. eta vs tors. theta energy: -46.753 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -487.138439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.138439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.138439 (E_RNA) where: Base-Base interactions energy: -332.587 where: short stacking energy: -148.680 Base-Backbone interact. energy: -0.024 local terms energy: -154.527209 where: bonds (distance) C4'-P energy: -28.452 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -29.684 flat angles P-C4'-P energy: -23.786 tors. eta vs tors. theta energy: -45.536 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: 3, replica: 10 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -474.989257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.989257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.016242 (E_RNA) where: Base-Base interactions energy: -325.931 where: short stacking energy: -151.948 Base-Backbone interact. energy: -0.495 local terms energy: -148.590640 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -27.592 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -21.052 tors. eta vs tors. theta energy: -44.220 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: 148 Temperature: 1.050000 Total energy: -464.800876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.800876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.874922 (E_RNA) where: Base-Base interactions energy: -309.936 where: short stacking energy: -145.981 Base-Backbone interact. energy: -0.624 local terms energy: -154.315276 where: bonds (distance) C4'-P energy: -32.239 bonds (distance) P-C4' energy: -26.324 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -21.483 tors. eta vs tors. theta energy: -43.709 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: 148 Temperature: 1.100000 Total energy: -417.113945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.113945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.175840 (E_RNA) where: Base-Base interactions energy: -281.656 where: short stacking energy: -127.016 Base-Backbone interact. energy: -0.464 local terms energy: -135.055774 where: bonds (distance) C4'-P energy: -21.422 bonds (distance) P-C4' energy: -29.294 flat angles C4'-P-C4' energy: -31.427 flat angles P-C4'-P energy: -20.604 tors. eta vs tors. theta energy: -32.308 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: 4 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -411.613630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.613630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.706175 (E_RNA) where: Base-Base interactions energy: -279.842 where: short stacking energy: -128.084 Base-Backbone interact. energy: -0.013 local terms energy: -131.851749 where: bonds (distance) C4'-P energy: -26.519 bonds (distance) P-C4' energy: -20.353 flat angles C4'-P-C4' energy: -28.969 flat angles P-C4'-P energy: -18.969 tors. eta vs tors. theta energy: -37.043 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: 2 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -387.457138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.457138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.780482 (E_RNA) where: Base-Base interactions energy: -265.691 where: short stacking energy: -126.908 Base-Backbone interact. energy: -0.189 local terms energy: -121.899900 where: bonds (distance) C4'-P energy: -16.943 bonds (distance) P-C4' energy: -22.337 flat angles C4'-P-C4' energy: -30.040 flat angles P-C4'-P energy: -19.656 tors. eta vs tors. theta energy: -32.924 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: 8, replica: 1 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -334.843414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.843414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.917166 (E_RNA) where: Base-Base interactions energy: -232.716 where: short stacking energy: -99.119 Base-Backbone interact. energy: -0.265 local terms energy: -101.936140 where: bonds (distance) C4'-P energy: -19.964 bonds (distance) P-C4' energy: -27.272 flat angles C4'-P-C4' energy: -17.424 flat angles P-C4'-P energy: -12.050 tors. eta vs tors. theta energy: -25.226 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: 9 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -304.519281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.519281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.611012 (E_RNA) where: Base-Base interactions energy: -204.715 where: short stacking energy: -96.016 Base-Backbone interact. energy: 0.446 local terms energy: -100.342075 where: bonds (distance) C4'-P energy: -26.300 bonds (distance) P-C4' energy: -20.267 flat angles C4'-P-C4' energy: -18.551 flat angles P-C4'-P energy: -16.703 tors. eta vs tors. theta energy: -18.522 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: 7 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -291.914919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.914919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.052832 (E_RNA) where: Base-Base interactions energy: -194.785 where: short stacking energy: -89.511 Base-Backbone interact. energy: 3.344 local terms energy: -100.611468 where: bonds (distance) C4'-P energy: -18.490 bonds (distance) P-C4' energy: -15.868 flat angles C4'-P-C4' energy: -23.028 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -22.791 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: 5 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -484.761738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.761738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.995903 (E_RNA) where: Base-Base interactions energy: -328.818 where: short stacking energy: -154.489 Base-Backbone interact. energy: -0.009 local terms energy: -156.168879 where: bonds (distance) C4'-P energy: -27.231 bonds (distance) P-C4' energy: -34.456 flat angles C4'-P-C4' energy: -28.437 flat angles P-C4'-P energy: -23.576 tors. eta vs tors. theta energy: -42.469 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -480.654189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.654189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.681381 (E_RNA) where: Base-Base interactions energy: -337.418 where: short stacking energy: -155.051 Base-Backbone interact. energy: -0.104 local terms energy: -143.159540 where: bonds (distance) C4'-P energy: -25.025 bonds (distance) P-C4' energy: -16.590 flat angles C4'-P-C4' energy: -32.051 flat angles P-C4'-P energy: -22.939 tors. eta vs tors. theta energy: -46.554 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: 3 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -481.044407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.044407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.108980 (E_RNA) where: Base-Base interactions energy: -332.482 where: short stacking energy: -163.634 Base-Backbone interact. energy: -0.004 local terms energy: -148.623123 where: bonds (distance) C4'-P energy: -22.652 bonds (distance) P-C4' energy: -23.763 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -24.551 tors. eta vs tors. theta energy: -46.281 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -472.427731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.427731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.488335 (E_RNA) where: Base-Base interactions energy: -317.484 where: short stacking energy: -150.636 Base-Backbone interact. energy: -0.429 local terms energy: -154.575708 where: bonds (distance) C4'-P energy: -29.531 bonds (distance) P-C4' energy: -28.309 flat angles C4'-P-C4' energy: -31.731 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -43.900 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: 8 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -406.827975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.827975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.011771 (E_RNA) where: Base-Base interactions energy: -273.337 where: short stacking energy: -123.920 Base-Backbone interact. energy: -0.001 local terms energy: -133.674419 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -23.652 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -36.565 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: 149 Temperature: 1.150000 Total energy: -439.412580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.412580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.489023 (E_RNA) where: Base-Base interactions energy: -299.848 where: short stacking energy: -136.534 Base-Backbone interact. energy: -0.285 local terms energy: -139.356647 where: bonds (distance) C4'-P energy: -24.200 bonds (distance) P-C4' energy: -27.649 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -39.625 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: 2 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -340.018321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.018321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.058572 (E_RNA) where: Base-Base interactions energy: -221.760 where: short stacking energy: -102.192 Base-Backbone interact. energy: -0.158 local terms energy: -118.140195 where: bonds (distance) C4'-P energy: -21.894 bonds (distance) P-C4' energy: -25.257 flat angles C4'-P-C4' energy: -27.518 flat angles P-C4'-P energy: -20.600 tors. eta vs tors. theta energy: -22.872 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: 149 Temperature: 1.250000 Total energy: -353.894064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.894064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.072618 (E_RNA) where: Base-Base interactions energy: -232.928 where: short stacking energy: -103.618 Base-Backbone interact. energy: 0.183 local terms energy: -121.328441 where: bonds (distance) C4'-P energy: -20.982 bonds (distance) P-C4' energy: -24.016 flat angles C4'-P-C4' energy: -27.327 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: -26.979 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: 1 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -334.223449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.223449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.440529 (E_RNA) where: Base-Base interactions energy: -224.805 where: short stacking energy: -100.953 Base-Backbone interact. energy: 2.564 local terms energy: -112.200122 where: bonds (distance) C4'-P energy: -16.682 bonds (distance) P-C4' energy: -26.632 flat angles C4'-P-C4' energy: -27.197 flat angles P-C4'-P energy: -15.215 tors. eta vs tors. theta energy: -26.475 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -273.786882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.786882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.902152 (E_RNA) where: Base-Base interactions energy: -167.986 where: short stacking energy: -73.102 Base-Backbone interact. energy: -0.671 local terms energy: -105.245457 where: bonds (distance) C4'-P energy: -27.849 bonds (distance) P-C4' energy: -23.313 flat angles C4'-P-C4' energy: -24.953 flat angles P-C4'-P energy: -16.270 tors. eta vs tors. theta energy: -12.860 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -492.821258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.821258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.880130 (E_RNA) where: Base-Base interactions energy: -341.952 where: short stacking energy: -164.765 Base-Backbone interact. energy: -0.169 local terms energy: -150.759401 where: bonds (distance) C4'-P energy: -24.019 bonds (distance) P-C4' energy: -26.198 flat angles C4'-P-C4' energy: -30.824 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: -47.978 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: 5 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -495.372509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.372509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.450435 (E_RNA) where: Base-Base interactions energy: -335.834 where: short stacking energy: -156.426 Base-Backbone interact. energy: -0.052 local terms energy: -159.563852 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -30.127 flat angles C4'-P-C4' energy: -31.749 flat angles P-C4'-P energy: -22.442 tors. eta vs tors. theta energy: -47.484 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: 6 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -473.825237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.825237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.863718 (E_RNA) where: Base-Base interactions energy: -326.588 where: short stacking energy: -146.053 Base-Backbone interact. energy: -0.110 local terms energy: -147.165528 where: bonds (distance) C4'-P energy: -24.364 bonds (distance) P-C4' energy: -27.425 flat angles C4'-P-C4' energy: -30.618 flat angles P-C4'-P energy: -20.030 tors. eta vs tors. theta energy: -44.728 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: 3 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -463.741827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.741827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.783054 (E_RNA) where: Base-Base interactions energy: -321.654 where: short stacking energy: -145.326 Base-Backbone interact. energy: 0.257 local terms energy: -142.385871 where: bonds (distance) C4'-P energy: -19.350 bonds (distance) P-C4' energy: -24.253 flat angles C4'-P-C4' energy: -29.755 flat angles P-C4'-P energy: -24.482 tors. eta vs tors. theta energy: -44.546 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -410.484460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.484460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.734171 (E_RNA) where: Base-Base interactions energy: -276.237 where: short stacking energy: -133.026 Base-Backbone interact. energy: -0.722 local terms energy: -133.775127 where: bonds (distance) C4'-P energy: -27.787 bonds (distance) P-C4' energy: -24.877 flat angles C4'-P-C4' energy: -27.411 flat angles P-C4'-P energy: -13.458 tors. eta vs tors. theta energy: -40.243 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -403.970384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.970384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.103358 (E_RNA) where: Base-Base interactions energy: -262.068 where: short stacking energy: -121.222 Base-Backbone interact. energy: -1.289 local terms energy: -140.746177 where: bonds (distance) C4'-P energy: -27.781 bonds (distance) P-C4' energy: -24.085 flat angles C4'-P-C4' energy: -32.419 flat angles P-C4'-P energy: -15.845 tors. eta vs tors. theta energy: -40.616 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: 150 Temperature: 1.200000 Total energy: -389.858535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.858535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.950442 (E_RNA) where: Base-Base interactions energy: -268.737 where: short stacking energy: -112.218 Base-Backbone interact. energy: -0.441 local terms energy: -120.772198 where: bonds (distance) C4'-P energy: -23.856 bonds (distance) P-C4' energy: -22.982 flat angles C4'-P-C4' energy: -25.336 flat angles P-C4'-P energy: -16.466 tors. eta vs tors. theta energy: -32.133 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -333.015978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.015978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.301331 (E_RNA) where: Base-Base interactions energy: -224.679 where: short stacking energy: -113.635 Base-Backbone interact. energy: -0.827 local terms energy: -107.794994 where: bonds (distance) C4'-P energy: -16.412 bonds (distance) P-C4' energy: -23.903 flat angles C4'-P-C4' energy: -31.023 flat angles P-C4'-P energy: -11.027 tors. eta vs tors. theta energy: -25.429 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: 1 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -316.545775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.545775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.767381 (E_RNA) where: Base-Base interactions energy: -222.871 where: short stacking energy: -94.987 Base-Backbone interact. energy: -2.354 local terms energy: -91.541933 where: bonds (distance) C4'-P energy: -18.773 bonds (distance) P-C4' energy: -12.851 flat angles C4'-P-C4' energy: -21.815 flat angles P-C4'-P energy: -16.727 tors. eta vs tors. theta energy: -21.376 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: 7 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -270.173006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.173006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.298578 (E_RNA) where: Base-Base interactions energy: -179.668 where: short stacking energy: -80.565 Base-Backbone interact. energy: -1.244 local terms energy: -89.387081 where: bonds (distance) C4'-P energy: -20.478 bonds (distance) P-C4' energy: -17.819 flat angles C4'-P-C4' energy: -18.932 flat angles P-C4'-P energy: -15.949 tors. eta vs tors. theta energy: -16.209 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: 151 Temperature: 0.900000 Total energy: -492.424739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.424739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.510027 (E_RNA) where: Base-Base interactions energy: -332.376 where: short stacking energy: -155.370 Base-Backbone interact. energy: -0.442 local terms energy: -159.691626 where: bonds (distance) C4'-P energy: -28.211 bonds (distance) P-C4' energy: -28.205 flat angles C4'-P-C4' energy: -34.034 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: -45.797 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -477.895336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.895336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.920944 (E_RNA) where: Base-Base interactions energy: -329.329 where: short stacking energy: -145.509 Base-Backbone interact. energy: -0.905 local terms energy: -147.687501 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -26.452 flat angles C4'-P-C4' energy: -26.500 flat angles P-C4'-P energy: -20.293 tors. eta vs tors. theta energy: -46.295 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: 6 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -470.662091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.662091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.743350 (E_RNA) where: Base-Base interactions energy: -320.293 where: short stacking energy: -145.862 Base-Backbone interact. energy: -0.670 local terms energy: -149.779980 where: bonds (distance) C4'-P energy: -26.758 bonds (distance) P-C4' energy: -29.230 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -17.840 tors. eta vs tors. theta energy: -45.330 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -467.070233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.070233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.070233 (E_RNA) where: Base-Base interactions energy: -313.620 where: short stacking energy: -145.402 Base-Backbone interact. energy: -0.042 local terms energy: -153.408273 where: bonds (distance) C4'-P energy: -30.941 bonds (distance) P-C4' energy: -28.740 flat angles C4'-P-C4' energy: -30.512 flat angles P-C4'-P energy: -23.412 tors. eta vs tors. theta energy: -39.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -430.590011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.590011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.622534 (E_RNA) where: Base-Base interactions energy: -289.775 where: short stacking energy: -127.267 Base-Backbone interact. energy: -0.017 local terms energy: -140.830263 where: bonds (distance) C4'-P energy: -28.169 bonds (distance) P-C4' energy: -22.880 flat angles C4'-P-C4' energy: -29.154 flat angles P-C4'-P energy: -22.977 tors. eta vs tors. theta energy: -37.650 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -395.754853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.754853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.773327 (E_RNA) where: Base-Base interactions energy: -268.821 where: short stacking energy: -121.203 Base-Backbone interact. energy: -0.007 local terms energy: -126.945716 where: bonds (distance) C4'-P energy: -19.511 bonds (distance) P-C4' energy: -25.687 flat angles C4'-P-C4' energy: -26.888 flat angles P-C4'-P energy: -20.307 tors. eta vs tors. theta energy: -34.553 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: 9 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -399.999021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.999021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.040767 (E_RNA) where: Base-Base interactions energy: -276.552 where: short stacking energy: -127.971 Base-Backbone interact. energy: -1.155 local terms energy: -122.333838 where: bonds (distance) C4'-P energy: -20.208 bonds (distance) P-C4' energy: -25.354 flat angles C4'-P-C4' energy: -24.516 flat angles P-C4'-P energy: -18.322 tors. eta vs tors. theta energy: -33.933 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -329.988777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.988777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.060766 (E_RNA) where: Base-Base interactions energy: -212.823 where: short stacking energy: -101.190 Base-Backbone interact. energy: -1.128 local terms energy: -116.109779 where: bonds (distance) C4'-P energy: -21.331 bonds (distance) P-C4' energy: -24.347 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -11.487 tors. eta vs tors. theta energy: -26.435 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -290.717322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.717322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.219145 (E_RNA) where: Base-Base interactions energy: -177.326 where: short stacking energy: -83.895 Base-Backbone interact. energy: -0.066 local terms energy: -113.827173 where: bonds (distance) C4'-P energy: -22.072 bonds (distance) P-C4' energy: -27.619 flat angles C4'-P-C4' energy: -23.350 flat angles P-C4'-P energy: -13.341 tors. eta vs tors. theta energy: -27.445 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: 10, replica: 7 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -275.806030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.806030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.853079 (E_RNA) where: Base-Base interactions energy: -171.607 where: short stacking energy: -67.550 Base-Backbone interact. energy: -0.497 local terms energy: -103.749805 where: bonds (distance) C4'-P energy: -24.204 bonds (distance) P-C4' energy: -24.820 flat angles C4'-P-C4' energy: -25.755 flat angles P-C4'-P energy: -18.229 tors. eta vs tors. theta energy: -10.742 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: 152 Temperature: 0.900000 Total energy: -487.468324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.468324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.626068 (E_RNA) where: Base-Base interactions energy: -328.048 where: short stacking energy: -148.264 Base-Backbone interact. energy: -0.012 local terms energy: -159.566105 where: bonds (distance) C4'-P energy: -28.352 bonds (distance) P-C4' energy: -32.116 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -23.254 tors. eta vs tors. theta energy: -44.883 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: 5 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -482.790459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.790459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.803078 (E_RNA) where: Base-Base interactions energy: -323.087 where: short stacking energy: -143.934 Base-Backbone interact. energy: -0.019 local terms energy: -159.696636 where: bonds (distance) C4'-P energy: -29.851 bonds (distance) P-C4' energy: -30.573 flat angles C4'-P-C4' energy: -33.348 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: -42.154 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: 152 Temperature: 1.000000 Total energy: -467.634426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.634426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.676843 (E_RNA) where: Base-Base interactions energy: -317.606 where: short stacking energy: -149.910 Base-Backbone interact. energy: -0.232 local terms energy: -149.839507 where: bonds (distance) C4'-P energy: -26.224 bonds (distance) P-C4' energy: -26.609 flat angles C4'-P-C4' energy: -30.384 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -45.129 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -454.859686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.859686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.902537 (E_RNA) where: Base-Base interactions energy: -315.625 where: short stacking energy: -141.350 Base-Backbone interact. energy: -0.034 local terms energy: -139.243440 where: bonds (distance) C4'-P energy: -24.154 bonds (distance) P-C4' energy: -26.800 flat angles C4'-P-C4' energy: -27.192 flat angles P-C4'-P energy: -19.955 tors. eta vs tors. theta energy: -41.142 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: 8 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -438.169229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.169229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.204407 (E_RNA) where: Base-Base interactions energy: -304.729 where: short stacking energy: -144.490 Base-Backbone interact. energy: -0.732 local terms energy: -132.743943 where: bonds (distance) C4'-P energy: -21.696 bonds (distance) P-C4' energy: -19.049 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -38.338 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: 4 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -410.020593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.020593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.091243 (E_RNA) where: Base-Base interactions energy: -288.225 where: short stacking energy: -123.764 Base-Backbone interact. energy: -0.569 local terms energy: -121.297612 where: bonds (distance) C4'-P energy: -21.277 bonds (distance) P-C4' energy: -15.015 flat angles C4'-P-C4' energy: -30.526 flat angles P-C4'-P energy: -19.835 tors. eta vs tors. theta energy: -34.644 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: 7, replica: 9 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -397.010862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.010862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.155229 (E_RNA) where: Base-Base interactions energy: -267.819 where: short stacking energy: -120.339 Base-Backbone interact. energy: -1.279 local terms energy: -128.057285 where: bonds (distance) C4'-P energy: -20.279 bonds (distance) P-C4' energy: -21.438 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -21.850 tors. eta vs tors. theta energy: -33.345 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -327.790189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.790189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.811810 (E_RNA) where: Base-Base interactions energy: -212.593 where: short stacking energy: -98.445 Base-Backbone interact. energy: -0.181 local terms energy: -115.037651 where: bonds (distance) C4'-P energy: -21.733 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -26.627 flat angles P-C4'-P energy: -16.996 tors. eta vs tors. theta energy: -24.952 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: 7 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -299.838152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.838152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.048202 (E_RNA) where: Base-Base interactions energy: -190.428 where: short stacking energy: -85.398 Base-Backbone interact. energy: 2.344 local terms energy: -111.964041 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -20.726 flat angles C4'-P-C4' energy: -29.589 flat angles P-C4'-P energy: -17.906 tors. eta vs tors. theta energy: -21.976 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -285.689536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.689536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.776466 (E_RNA) where: Base-Base interactions energy: -176.882 where: short stacking energy: -79.219 Base-Backbone interact. energy: -0.316 local terms energy: -108.578646 where: bonds (distance) C4'-P energy: -27.465 bonds (distance) P-C4' energy: -20.939 flat angles C4'-P-C4' energy: -25.799 flat angles P-C4'-P energy: -14.008 tors. eta vs tors. theta energy: -20.367 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -494.106445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.106445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.240195 (E_RNA) where: Base-Base interactions energy: -336.053 where: short stacking energy: -157.565 Base-Backbone interact. energy: -0.008 local terms energy: -158.179321 where: bonds (distance) C4'-P energy: -27.851 bonds (distance) P-C4' energy: -24.063 flat angles C4'-P-C4' energy: -33.398 flat angles P-C4'-P energy: -24.245 tors. eta vs tors. theta energy: -48.622 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: 2, replica: 3 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -488.210289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.210289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.280288 (E_RNA) where: Base-Base interactions energy: -333.278 where: short stacking energy: -152.946 Base-Backbone interact. energy: -0.434 local terms energy: -154.568341 where: bonds (distance) C4'-P energy: -25.714 bonds (distance) P-C4' energy: -26.832 flat angles C4'-P-C4' energy: -32.645 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -46.495 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: 5 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -470.218456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.218456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.352225 (E_RNA) where: Base-Base interactions energy: -330.304 where: short stacking energy: -147.928 Base-Backbone interact. energy: -0.331 local terms energy: -139.717649 where: bonds (distance) C4'-P energy: -28.086 bonds (distance) P-C4' energy: -18.273 flat angles C4'-P-C4' energy: -29.341 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -41.446 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: 4, replica: 6 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -461.955630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.955630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.962955 (E_RNA) where: Base-Base interactions energy: -314.283 where: short stacking energy: -140.223 Base-Backbone interact. energy: -0.965 local terms energy: -146.714420 where: bonds (distance) C4'-P energy: -28.488 bonds (distance) P-C4' energy: -24.810 flat angles C4'-P-C4' energy: -30.695 flat angles P-C4'-P energy: -18.612 tors. eta vs tors. theta energy: -44.110 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -439.162142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.162142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.205298 (E_RNA) where: Base-Base interactions energy: -294.478 where: short stacking energy: -136.032 Base-Backbone interact. energy: -0.629 local terms energy: -144.098531 where: bonds (distance) C4'-P energy: -24.117 bonds (distance) P-C4' energy: -27.338 flat angles C4'-P-C4' energy: -32.140 flat angles P-C4'-P energy: -21.374 tors. eta vs tors. theta energy: -39.130 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: 153 Temperature: 1.150000 Total energy: -426.414975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.414975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.605228 (E_RNA) where: Base-Base interactions energy: -290.880 where: short stacking energy: -136.015 Base-Backbone interact. energy: 0.094 local terms energy: -135.819356 where: bonds (distance) C4'-P energy: -25.406 bonds (distance) P-C4' energy: -24.788 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -16.839 tors. eta vs tors. theta energy: -37.754 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -393.774571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.774571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.859836 (E_RNA) where: Base-Base interactions energy: -273.258 where: short stacking energy: -128.660 Base-Backbone interact. energy: 0.274 local terms energy: -120.875821 where: bonds (distance) C4'-P energy: -12.948 bonds (distance) P-C4' energy: -26.777 flat angles C4'-P-C4' energy: -29.763 flat angles P-C4'-P energy: -16.335 tors. eta vs tors. theta energy: -35.053 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: 7 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -320.934087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.934087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.934087 (E_RNA) where: Base-Base interactions energy: -214.445 where: short stacking energy: -91.746 Base-Backbone interact. energy: -1.333 local terms energy: -105.155984 where: bonds (distance) C4'-P energy: -25.565 bonds (distance) P-C4' energy: -26.731 flat angles C4'-P-C4' energy: -17.668 flat angles P-C4'-P energy: -13.617 tors. eta vs tors. theta energy: -21.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -309.923291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.923291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.140776 (E_RNA) where: Base-Base interactions energy: -210.612 where: short stacking energy: -89.352 Base-Backbone interact. energy: -0.087 local terms energy: -99.441916 where: bonds (distance) C4'-P energy: -24.101 bonds (distance) P-C4' energy: -22.052 flat angles C4'-P-C4' energy: -24.905 flat angles P-C4'-P energy: -14.511 tors. eta vs tors. theta energy: -13.873 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: 1 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -310.093808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.093808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.271225 (E_RNA) where: Base-Base interactions energy: -214.667 where: short stacking energy: -89.884 Base-Backbone interact. energy: 2.569 local terms energy: -98.173468 where: bonds (distance) C4'-P energy: -17.635 bonds (distance) P-C4' energy: -23.151 flat angles C4'-P-C4' energy: -20.188 flat angles P-C4'-P energy: -13.364 tors. eta vs tors. theta energy: -23.835 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -493.341507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.341507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.448193 (E_RNA) where: Base-Base interactions energy: -334.589 where: short stacking energy: -155.287 Base-Backbone interact. energy: -0.214 local terms energy: -158.644706 where: bonds (distance) C4'-P energy: -26.861 bonds (distance) P-C4' energy: -28.170 flat angles C4'-P-C4' energy: -34.412 flat angles P-C4'-P energy: -22.427 tors. eta vs tors. theta energy: -46.775 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: 3 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -483.493389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.493389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.499576 (E_RNA) where: Base-Base interactions energy: -341.399 where: short stacking energy: -156.701 Base-Backbone interact. energy: -0.590 local terms energy: -141.510736 where: bonds (distance) C4'-P energy: -24.681 bonds (distance) P-C4' energy: -18.361 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -47.168 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: 154 Temperature: 1.000000 Total energy: -473.423627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.423627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.463852 (E_RNA) where: Base-Base interactions energy: -323.881 where: short stacking energy: -145.130 Base-Backbone interact. energy: -0.003 local terms energy: -149.579607 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -30.577 flat angles C4'-P-C4' energy: -30.226 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: -43.909 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: 154 Temperature: 1.050000 Total energy: -465.478056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.478056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.580876 (E_RNA) where: Base-Base interactions energy: -326.007 where: short stacking energy: -147.396 Base-Backbone interact. energy: -0.418 local terms energy: -139.155821 where: bonds (distance) C4'-P energy: -23.984 bonds (distance) P-C4' energy: -25.596 flat angles C4'-P-C4' energy: -31.676 flat angles P-C4'-P energy: -14.648 tors. eta vs tors. theta energy: -43.252 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -434.108439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.108439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.284126 (E_RNA) where: Base-Base interactions energy: -297.480 where: short stacking energy: -137.715 Base-Backbone interact. energy: -0.943 local terms energy: -135.860677 where: bonds (distance) C4'-P energy: -21.670 bonds (distance) P-C4' energy: -26.184 flat angles C4'-P-C4' energy: -27.639 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -40.414 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -403.335877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.335877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.370824 (E_RNA) where: Base-Base interactions energy: -275.575 where: short stacking energy: -117.264 Base-Backbone interact. energy: -0.156 local terms energy: -127.639612 where: bonds (distance) C4'-P energy: -20.732 bonds (distance) P-C4' energy: -21.928 flat angles C4'-P-C4' energy: -30.505 flat angles P-C4'-P energy: -19.967 tors. eta vs tors. theta energy: -34.508 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -402.518442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.518442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.554144 (E_RNA) where: Base-Base interactions energy: -272.188 where: short stacking energy: -115.950 Base-Backbone interact. energy: -0.480 local terms energy: -129.885957 where: bonds (distance) C4'-P energy: -24.746 bonds (distance) P-C4' energy: -29.208 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -17.600 tors. eta vs tors. theta energy: -28.120 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -281.723557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.723557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.750621 (E_RNA) where: Base-Base interactions energy: -182.305 where: short stacking energy: -81.891 Base-Backbone interact. energy: -0.002 local terms energy: -99.443142 where: bonds (distance) C4'-P energy: -18.402 bonds (distance) P-C4' energy: -25.335 flat angles C4'-P-C4' energy: -23.589 flat angles P-C4'-P energy: -18.071 tors. eta vs tors. theta energy: -14.046 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -327.077544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.077544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.504813 (E_RNA) where: Base-Base interactions energy: -208.889 where: short stacking energy: -92.189 Base-Backbone interact. energy: -0.215 local terms energy: -118.400111 where: bonds (distance) C4'-P energy: -26.792 bonds (distance) P-C4' energy: -21.099 flat angles C4'-P-C4' energy: -27.916 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -23.265 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: 10, replica: 2 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -289.716347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.716347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.882997 (E_RNA) where: Base-Base interactions energy: -198.870 where: short stacking energy: -87.591 Base-Backbone interact. energy: -0.375 local terms energy: -90.637180 where: bonds (distance) C4'-P energy: -25.744 bonds (distance) P-C4' energy: -21.030 flat angles C4'-P-C4' energy: -16.361 flat angles P-C4'-P energy: -10.541 tors. eta vs tors. theta energy: -16.962 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: 10 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -485.983527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.983527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.087638 (E_RNA) where: Base-Base interactions energy: -333.147 where: short stacking energy: -154.877 Base-Backbone interact. energy: -0.526 local terms energy: -152.414667 where: bonds (distance) C4'-P energy: -26.934 bonds (distance) P-C4' energy: -27.018 flat angles C4'-P-C4' energy: -33.874 flat angles P-C4'-P energy: -22.935 tors. eta vs tors. theta energy: -41.654 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: 5 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -480.413035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.413035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.418666 (E_RNA) where: Base-Base interactions energy: -334.477 where: short stacking energy: -156.409 Base-Backbone interact. energy: 0.640 local terms energy: -146.582230 where: bonds (distance) C4'-P energy: -27.065 bonds (distance) P-C4' energy: -23.018 flat angles C4'-P-C4' energy: -32.321 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -41.705 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: 3 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -476.128400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.128400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.218202 (E_RNA) where: Base-Base interactions energy: -328.914 where: short stacking energy: -147.787 Base-Backbone interact. energy: -0.002 local terms energy: -147.302278 where: bonds (distance) C4'-P energy: -22.808 bonds (distance) P-C4' energy: -26.897 flat angles C4'-P-C4' energy: -30.112 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -46.075 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: 6 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -460.670826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.670826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.684858 (E_RNA) where: Base-Base interactions energy: -309.498 where: short stacking energy: -150.249 Base-Backbone interact. energy: -0.025 local terms energy: -151.161086 where: bonds (distance) C4'-P energy: -26.159 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -23.648 tors. eta vs tors. theta energy: -43.481 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -412.052978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.052978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.244744 (E_RNA) where: Base-Base interactions energy: -279.011 where: short stacking energy: -127.188 Base-Backbone interact. energy: 0.996 local terms energy: -134.230397 where: bonds (distance) C4'-P energy: -20.392 bonds (distance) P-C4' energy: -27.728 flat angles C4'-P-C4' energy: -31.067 flat angles P-C4'-P energy: -23.025 tors. eta vs tors. theta energy: -32.019 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: 8 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -416.937015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.937015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.116144 (E_RNA) where: Base-Base interactions energy: -279.611 where: short stacking energy: -126.121 Base-Backbone interact. energy: -0.403 local terms energy: -137.102559 where: bonds (distance) C4'-P energy: -18.441 bonds (distance) P-C4' energy: -25.927 flat angles C4'-P-C4' energy: -30.480 flat angles P-C4'-P energy: -23.848 tors. eta vs tors. theta energy: -38.407 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -392.874431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.874431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.939814 (E_RNA) where: Base-Base interactions energy: -264.463 where: short stacking energy: -115.752 Base-Backbone interact. energy: -0.570 local terms energy: -127.907057 where: bonds (distance) C4'-P energy: -16.194 bonds (distance) P-C4' energy: -27.716 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -19.753 tors. eta vs tors. theta energy: -33.245 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: 155 Temperature: 1.250000 Total energy: -330.765253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.765253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.765253 (E_RNA) where: Base-Base interactions energy: -216.000 where: short stacking energy: -102.887 Base-Backbone interact. energy: -0.958 local terms energy: -113.807005 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -26.710 flat angles C4'-P-C4' energy: -24.395 flat angles P-C4'-P energy: -7.030 tors. eta vs tors. theta energy: -30.778 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: 9, replica: 7 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -269.099054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.099054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.326873 (E_RNA) where: Base-Base interactions energy: -175.605 where: short stacking energy: -81.150 Base-Backbone interact. energy: -0.281 local terms energy: -93.440639 where: bonds (distance) C4'-P energy: -23.360 bonds (distance) P-C4' energy: -21.461 flat angles C4'-P-C4' energy: -21.373 flat angles P-C4'-P energy: -13.156 tors. eta vs tors. theta energy: -14.091 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: 10, replica: 2 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -292.243987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.243987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.421639 (E_RNA) where: Base-Base interactions energy: -186.619 where: short stacking energy: -87.732 Base-Backbone interact. energy: -0.203 local terms energy: -105.599677 where: bonds (distance) C4'-P energy: -23.840 bonds (distance) P-C4' energy: -28.096 flat angles C4'-P-C4' energy: -17.603 flat angles P-C4'-P energy: -16.676 tors. eta vs tors. theta energy: -19.384 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: 156 Temperature: 0.900000 Total energy: -479.808651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.808651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.811813 (E_RNA) where: Base-Base interactions energy: -329.787 where: short stacking energy: -145.365 Base-Backbone interact. energy: -0.197 local terms energy: -149.827455 where: bonds (distance) C4'-P energy: -27.143 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -33.174 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -40.245 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -485.937337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.937337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.090795 (E_RNA) where: Base-Base interactions energy: -324.948 where: short stacking energy: -156.210 Base-Backbone interact. energy: -0.063 local terms energy: -161.079700 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -28.728 flat angles C4'-P-C4' energy: -35.031 flat angles P-C4'-P energy: -24.153 tors. eta vs tors. theta energy: -46.772 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -461.341968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.341968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.410838 (E_RNA) where: Base-Base interactions energy: -313.303 where: short stacking energy: -146.645 Base-Backbone interact. energy: 0.622 local terms energy: -148.730326 where: bonds (distance) C4'-P energy: -25.782 bonds (distance) P-C4' energy: -31.584 flat angles C4'-P-C4' energy: -30.167 flat angles P-C4'-P energy: -21.210 tors. eta vs tors. theta energy: -39.986 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: 156 Temperature: 1.050000 Total energy: -461.353668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.353668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.534055 (E_RNA) where: Base-Base interactions energy: -320.023 where: short stacking energy: -142.234 Base-Backbone interact. energy: -0.509 local terms energy: -141.001909 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -24.124 flat angles C4'-P-C4' energy: -28.134 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -40.155 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: 8 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -417.128607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.128607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.132651 (E_RNA) where: Base-Base interactions energy: -282.646 where: short stacking energy: -122.691 Base-Backbone interact. energy: -0.373 local terms energy: -134.113874 where: bonds (distance) C4'-P energy: -25.027 bonds (distance) P-C4' energy: -25.773 flat angles C4'-P-C4' energy: -26.776 flat angles P-C4'-P energy: -19.442 tors. eta vs tors. theta energy: -37.096 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: 9 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -424.644142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.644142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.882737 (E_RNA) where: Base-Base interactions energy: -294.440 where: short stacking energy: -140.226 Base-Backbone interact. energy: -0.051 local terms energy: -130.391858 where: bonds (distance) C4'-P energy: -23.269 bonds (distance) P-C4' energy: -24.589 flat angles C4'-P-C4' energy: -26.129 flat angles P-C4'-P energy: -17.631 tors. eta vs tors. theta energy: -38.774 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: 1 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -383.585487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.585487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.612886 (E_RNA) where: Base-Base interactions energy: -251.006 where: short stacking energy: -112.287 Base-Backbone interact. energy: -0.004 local terms energy: -132.602727 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -26.958 flat angles C4'-P-C4' energy: -29.376 flat angles P-C4'-P energy: -18.513 tors. eta vs tors. theta energy: -32.987 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: 4 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -346.654081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.654081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.675487 (E_RNA) where: Base-Base interactions energy: -223.230 where: short stacking energy: -104.669 Base-Backbone interact. energy: -0.165 local terms energy: -123.281061 where: bonds (distance) C4'-P energy: -23.397 bonds (distance) P-C4' energy: -25.594 flat angles C4'-P-C4' energy: -27.596 flat angles P-C4'-P energy: -16.618 tors. eta vs tors. theta energy: -30.076 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -289.963033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.963033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.980598 (E_RNA) where: Base-Base interactions energy: -194.334 where: short stacking energy: -92.716 Base-Backbone interact. energy: 2.305 local terms energy: -97.952251 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -20.608 flat angles C4'-P-C4' energy: -21.082 flat angles P-C4'-P energy: -13.031 tors. eta vs tors. theta energy: -19.714 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -314.241832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.241832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.487640 (E_RNA) where: Base-Base interactions energy: -216.244 where: short stacking energy: -106.151 Base-Backbone interact. energy: -0.101 local terms energy: -98.141910 where: bonds (distance) C4'-P energy: -17.428 bonds (distance) P-C4' energy: -14.033 flat angles C4'-P-C4' energy: -15.230 flat angles P-C4'-P energy: -19.581 tors. eta vs tors. theta energy: -31.871 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -483.031045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.031045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.084930 (E_RNA) where: Base-Base interactions energy: -327.510 where: short stacking energy: -137.943 Base-Backbone interact. energy: -0.031 local terms energy: -155.544557 where: bonds (distance) C4'-P energy: -29.893 bonds (distance) P-C4' energy: -30.738 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -22.456 tors. eta vs tors. theta energy: -41.127 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: 6 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -482.532443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.532443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.579847 (E_RNA) where: Base-Base interactions energy: -331.156 where: short stacking energy: -143.848 Base-Backbone interact. energy: -1.365 local terms energy: -150.058713 where: bonds (distance) C4'-P energy: -27.973 bonds (distance) P-C4' energy: -27.402 flat angles C4'-P-C4' energy: -29.590 flat angles P-C4'-P energy: -22.137 tors. eta vs tors. theta energy: -42.956 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: 157 Temperature: 1.000000 Total energy: -485.253958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.253958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.458201 (E_RNA) where: Base-Base interactions energy: -337.240 where: short stacking energy: -153.748 Base-Backbone interact. energy: 0.693 local terms energy: -148.911250 where: bonds (distance) C4'-P energy: -25.930 bonds (distance) P-C4' energy: -23.935 flat angles C4'-P-C4' energy: -31.526 flat angles P-C4'-P energy: -21.183 tors. eta vs tors. theta energy: -46.337 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: 3 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -439.259597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.259597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.285899 (E_RNA) where: Base-Base interactions energy: -299.758 where: short stacking energy: -135.379 Base-Backbone interact. energy: -0.008 local terms energy: -139.519749 where: bonds (distance) C4'-P energy: -25.033 bonds (distance) P-C4' energy: -25.948 flat angles C4'-P-C4' energy: -26.906 flat angles P-C4'-P energy: -20.112 tors. eta vs tors. theta energy: -41.521 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: 8 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -446.470451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.470451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.577254 (E_RNA) where: Base-Base interactions energy: -315.286 where: short stacking energy: -141.983 Base-Backbone interact. energy: 0.524 local terms energy: -131.815230 where: bonds (distance) C4'-P energy: -26.726 bonds (distance) P-C4' energy: -23.850 flat angles C4'-P-C4' energy: -27.655 flat angles P-C4'-P energy: -17.361 tors. eta vs tors. theta energy: -36.224 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: 1 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -403.969208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.969208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.016991 (E_RNA) where: Base-Base interactions energy: -272.836 where: short stacking energy: -127.558 Base-Backbone interact. energy: -0.368 local terms energy: -130.813311 where: bonds (distance) C4'-P energy: -25.392 bonds (distance) P-C4' energy: -26.586 flat angles C4'-P-C4' energy: -28.881 flat angles P-C4'-P energy: -15.449 tors. eta vs tors. theta energy: -34.505 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: 9 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -395.021757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.021757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.103540 (E_RNA) where: Base-Base interactions energy: -261.070 where: short stacking energy: -115.486 Base-Backbone interact. energy: 0.242 local terms energy: -134.275366 where: bonds (distance) C4'-P energy: -22.644 bonds (distance) P-C4' energy: -28.919 flat angles C4'-P-C4' energy: -30.851 flat angles P-C4'-P energy: -22.400 tors. eta vs tors. theta energy: -29.462 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: 4 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -308.400450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.400450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.442258 (E_RNA) where: Base-Base interactions energy: -199.313 where: short stacking energy: -100.830 Base-Backbone interact. energy: -0.302 local terms energy: -108.826611 where: bonds (distance) C4'-P energy: -26.171 bonds (distance) P-C4' energy: -23.686 flat angles C4'-P-C4' energy: -19.439 flat angles P-C4'-P energy: -15.753 tors. eta vs tors. theta energy: -23.778 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -293.173794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.173794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.325965 (E_RNA) where: Base-Base interactions energy: -202.024 where: short stacking energy: -93.926 Base-Backbone interact. energy: -0.241 local terms energy: -91.061050 where: bonds (distance) C4'-P energy: -23.364 bonds (distance) P-C4' energy: -20.126 flat angles C4'-P-C4' energy: -22.747 flat angles P-C4'-P energy: -9.726 tors. eta vs tors. theta energy: -15.098 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: 7 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -328.669511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.669511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.770049 (E_RNA) where: Base-Base interactions energy: -218.749 where: short stacking energy: -96.312 Base-Backbone interact. energy: -0.213 local terms energy: -109.808003 where: bonds (distance) C4'-P energy: -22.048 bonds (distance) P-C4' energy: -21.313 flat angles C4'-P-C4' energy: -18.487 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -26.828 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -499.047890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.047890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.072610 (E_RNA) where: Base-Base interactions energy: -337.583 where: short stacking energy: -158.902 Base-Backbone interact. energy: -0.175 local terms energy: -161.314297 where: bonds (distance) C4'-P energy: -31.255 bonds (distance) P-C4' energy: -26.799 flat angles C4'-P-C4' energy: -31.274 flat angles P-C4'-P energy: -22.930 tors. eta vs tors. theta energy: -49.057 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -488.469686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.469686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.499732 (E_RNA) where: Base-Base interactions energy: -325.270 where: short stacking energy: -145.827 Base-Backbone interact. energy: -0.417 local terms energy: -162.812373 where: bonds (distance) C4'-P energy: -26.196 bonds (distance) P-C4' energy: -31.445 flat angles C4'-P-C4' energy: -34.476 flat angles P-C4'-P energy: -24.140 tors. eta vs tors. theta energy: -46.556 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: 3 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -457.362788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.362788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.433173 (E_RNA) where: Base-Base interactions energy: -311.991 where: short stacking energy: -153.654 Base-Backbone interact. energy: -0.005 local terms energy: -145.436477 where: bonds (distance) C4'-P energy: -25.529 bonds (distance) P-C4' energy: -25.860 flat angles C4'-P-C4' energy: -30.600 flat angles P-C4'-P energy: -16.867 tors. eta vs tors. theta energy: -46.581 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -461.966701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.966701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.035957 (E_RNA) where: Base-Base interactions energy: -311.991 where: short stacking energy: -140.747 Base-Backbone interact. energy: -0.016 local terms energy: -150.029185 where: bonds (distance) C4'-P energy: -25.281 bonds (distance) P-C4' energy: -32.775 flat angles C4'-P-C4' energy: -30.709 flat angles P-C4'-P energy: -20.588 tors. eta vs tors. theta energy: -40.676 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -440.631278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.631278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.631278 (E_RNA) where: Base-Base interactions energy: -312.746 where: short stacking energy: -131.713 Base-Backbone interact. energy: -0.256 local terms energy: -127.629318 where: bonds (distance) C4'-P energy: -20.231 bonds (distance) P-C4' energy: -19.781 flat angles C4'-P-C4' energy: -27.633 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -36.753 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: 6, replica: 1 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -396.294922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.294922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.309718 (E_RNA) where: Base-Base interactions energy: -275.732 where: short stacking energy: -128.409 Base-Backbone interact. energy: -0.665 local terms energy: -119.913583 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -19.359 flat angles C4'-P-C4' energy: -27.440 flat angles P-C4'-P energy: -17.287 tors. eta vs tors. theta energy: -32.930 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: 9 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -398.212129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.212129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.228169 (E_RNA) where: Base-Base interactions energy: -267.128 where: short stacking energy: -126.635 Base-Backbone interact. energy: 0.098 local terms energy: -131.198071 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -27.673 flat angles C4'-P-C4' energy: -27.696 flat angles P-C4'-P energy: -19.675 tors. eta vs tors. theta energy: -31.186 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -295.671889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.671889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.964484 (E_RNA) where: Base-Base interactions energy: -190.340 where: short stacking energy: -80.238 Base-Backbone interact. energy: -0.247 local terms energy: -105.378020 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -27.716 flat angles C4'-P-C4' energy: -20.746 flat angles P-C4'-P energy: -14.584 tors. eta vs tors. theta energy: -17.785 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: 7 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -343.145300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.145300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.255006 (E_RNA) where: Base-Base interactions energy: -230.217 where: short stacking energy: -101.128 Base-Backbone interact. energy: -0.667 local terms energy: -112.370594 where: bonds (distance) C4'-P energy: -22.040 bonds (distance) P-C4' energy: -25.414 flat angles C4'-P-C4' energy: -22.341 flat angles P-C4'-P energy: -13.937 tors. eta vs tors. theta energy: -28.638 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -313.450270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.450270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.490503 (E_RNA) where: Base-Base interactions energy: -210.894 where: short stacking energy: -101.584 Base-Backbone interact. energy: -0.217 local terms energy: -102.379878 where: bonds (distance) C4'-P energy: -18.957 bonds (distance) P-C4' energy: -22.791 flat angles C4'-P-C4' energy: -25.453 flat angles P-C4'-P energy: -13.556 tors. eta vs tors. theta energy: -21.624 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: 6 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -499.911523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.911523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.973582 (E_RNA) where: Base-Base interactions energy: -347.942 where: short stacking energy: -159.088 Base-Backbone interact. energy: -0.003 local terms energy: -152.029389 where: bonds (distance) C4'-P energy: -25.227 bonds (distance) P-C4' energy: -31.154 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -18.878 tors. eta vs tors. theta energy: -45.595 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -491.584607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.584607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.621097 (E_RNA) where: Base-Base interactions energy: -333.617 where: short stacking energy: -154.770 Base-Backbone interact. energy: -0.004 local terms energy: -157.999885 where: bonds (distance) C4'-P energy: -28.746 bonds (distance) P-C4' energy: -31.164 flat angles C4'-P-C4' energy: -27.422 flat angles P-C4'-P energy: -22.708 tors. eta vs tors. theta energy: -47.960 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: 3 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -456.733052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.733052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.756844 (E_RNA) where: Base-Base interactions energy: -300.006 where: short stacking energy: -139.556 Base-Backbone interact. energy: -0.022 local terms energy: -156.729140 where: bonds (distance) C4'-P energy: -24.705 bonds (distance) P-C4' energy: -29.669 flat angles C4'-P-C4' energy: -29.775 flat angles P-C4'-P energy: -27.551 tors. eta vs tors. theta energy: -45.029 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: 5 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -466.865078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.865078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.960039 (E_RNA) where: Base-Base interactions energy: -316.040 where: short stacking energy: -153.217 Base-Backbone interact. energy: -1.202 local terms energy: -149.718602 where: bonds (distance) C4'-P energy: -23.155 bonds (distance) P-C4' energy: -28.851 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -22.904 tors. eta vs tors. theta energy: -44.918 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -397.040172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.040172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.542664 (E_RNA) where: Base-Base interactions energy: -270.294 where: short stacking energy: -127.715 Base-Backbone interact. energy: -0.174 local terms energy: -127.074423 where: bonds (distance) C4'-P energy: -19.790 bonds (distance) P-C4' energy: -24.478 flat angles C4'-P-C4' energy: -30.749 flat angles P-C4'-P energy: -19.189 tors. eta vs tors. theta energy: -32.868 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -401.351336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.351336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.392802 (E_RNA) where: Base-Base interactions energy: -268.471 where: short stacking energy: -124.770 Base-Backbone interact. energy: -0.039 local terms energy: -132.882897 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -25.309 flat angles C4'-P-C4' energy: -29.706 flat angles P-C4'-P energy: -20.789 tors. eta vs tors. theta energy: -34.103 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: 1 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -367.295552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.295552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.461182 (E_RNA) where: Base-Base interactions energy: -243.647 where: short stacking energy: -101.034 Base-Backbone interact. energy: -1.903 local terms energy: -121.910881 where: bonds (distance) C4'-P energy: -21.712 bonds (distance) P-C4' energy: -29.923 flat angles C4'-P-C4' energy: -27.899 flat angles P-C4'-P energy: -18.047 tors. eta vs tors. theta energy: -24.329 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -385.373178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.373178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.837412 (E_RNA) where: Base-Base interactions energy: -256.737 where: short stacking energy: -109.641 Base-Backbone interact. energy: -0.385 local terms energy: -128.715643 where: bonds (distance) C4'-P energy: -23.306 bonds (distance) P-C4' energy: -32.909 flat angles C4'-P-C4' energy: -28.267 flat angles P-C4'-P energy: -13.317 tors. eta vs tors. theta energy: -30.917 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: 9, replica: 4 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -281.469384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.469384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.716107 (E_RNA) where: Base-Base interactions energy: -181.008 where: short stacking energy: -84.237 Base-Backbone interact. energy: -0.187 local terms energy: -100.520912 where: bonds (distance) C4'-P energy: -15.626 bonds (distance) P-C4' energy: -26.933 flat angles C4'-P-C4' energy: -23.207 flat angles P-C4'-P energy: -14.865 tors. eta vs tors. theta energy: -19.890 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -278.651218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.651218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.131920 (E_RNA) where: Base-Base interactions energy: -183.431 where: short stacking energy: -76.084 Base-Backbone interact. energy: -0.041 local terms energy: -95.659883 where: bonds (distance) C4'-P energy: -25.570 bonds (distance) P-C4' energy: -18.978 flat angles C4'-P-C4' energy: -20.288 flat angles P-C4'-P energy: -16.956 tors. eta vs tors. theta energy: -13.867 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -496.466532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.466532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.588153 (E_RNA) where: Base-Base interactions energy: -337.909 where: short stacking energy: -162.941 Base-Backbone interact. energy: -0.231 local terms energy: -158.448419 where: bonds (distance) C4'-P energy: -28.886 bonds (distance) P-C4' energy: -30.608 flat angles C4'-P-C4' energy: -32.662 flat angles P-C4'-P energy: -21.020 tors. eta vs tors. theta energy: -45.272 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: 10 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -477.621992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.621992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.644508 (E_RNA) where: Base-Base interactions energy: -328.877 where: short stacking energy: -143.594 Base-Backbone interact. energy: -0.263 local terms energy: -148.504454 where: bonds (distance) C4'-P energy: -26.803 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -31.153 flat angles P-C4'-P energy: -18.631 tors. eta vs tors. theta energy: -46.720 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: 5 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -475.497209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.497209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.626921 (E_RNA) where: Base-Base interactions energy: -320.691 where: short stacking energy: -151.129 Base-Backbone interact. energy: -0.074 local terms energy: -154.861828 where: bonds (distance) C4'-P energy: -25.172 bonds (distance) P-C4' energy: -27.687 flat angles C4'-P-C4' energy: -32.144 flat angles P-C4'-P energy: -26.239 tors. eta vs tors. theta energy: -43.620 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: 3 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -445.030337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.030337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.073924 (E_RNA) where: Base-Base interactions energy: -300.738 where: short stacking energy: -143.884 Base-Backbone interact. energy: 0.014 local terms energy: -144.349977 where: bonds (distance) C4'-P energy: -28.370 bonds (distance) P-C4' energy: -27.843 flat angles C4'-P-C4' energy: -27.282 flat angles P-C4'-P energy: -21.240 tors. eta vs tors. theta energy: -39.615 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: 160 Temperature: 1.100000 Total energy: -395.743684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.743684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.849114 (E_RNA) where: Base-Base interactions energy: -271.688 where: short stacking energy: -120.356 Base-Backbone interact. energy: -0.175 local terms energy: -123.986848 where: bonds (distance) C4'-P energy: -23.547 bonds (distance) P-C4' energy: -21.816 flat angles C4'-P-C4' energy: -29.775 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: -28.518 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: 9 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -415.022538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.022538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.163024 (E_RNA) where: Base-Base interactions energy: -279.640 where: short stacking energy: -124.854 Base-Backbone interact. energy: -0.149 local terms energy: -135.373496 where: bonds (distance) C4'-P energy: -21.667 bonds (distance) P-C4' energy: -24.979 flat angles C4'-P-C4' energy: -32.075 flat angles P-C4'-P energy: -21.807 tors. eta vs tors. theta energy: -34.846 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: 160 Temperature: 1.200000 Total energy: -371.668714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.668714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.707543 (E_RNA) where: Base-Base interactions energy: -246.161 where: short stacking energy: -119.461 Base-Backbone interact. energy: -0.137 local terms energy: -125.410103 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -25.299 flat angles C4'-P-C4' energy: -26.216 flat angles P-C4'-P energy: -18.273 tors. eta vs tors. theta energy: -29.830 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -347.098979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.098979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.258270 (E_RNA) where: Base-Base interactions energy: -232.647 where: short stacking energy: -102.818 Base-Backbone interact. energy: -0.227 local terms energy: -114.383723 where: bonds (distance) C4'-P energy: -20.054 bonds (distance) P-C4' energy: -22.139 flat angles C4'-P-C4' energy: -29.102 flat angles P-C4'-P energy: -11.482 tors. eta vs tors. theta energy: -31.607 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: 2 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -319.476155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.476155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.578561 (E_RNA) where: Base-Base interactions energy: -222.424 where: short stacking energy: -101.835 Base-Backbone interact. energy: -1.387 local terms energy: -95.767739 where: bonds (distance) C4'-P energy: -24.614 bonds (distance) P-C4' energy: -15.221 flat angles C4'-P-C4' energy: -25.596 flat angles P-C4'-P energy: -15.795 tors. eta vs tors. theta energy: -14.541 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: 4 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -256.969423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.969423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.157640 (E_RNA) where: Base-Base interactions energy: -160.261 where: short stacking energy: -75.366 Base-Backbone interact. energy: -0.911 local terms energy: -95.986071 where: bonds (distance) C4'-P energy: -17.821 bonds (distance) P-C4' energy: -24.710 flat angles C4'-P-C4' energy: -21.295 flat angles P-C4'-P energy: -13.038 tors. eta vs tors. theta energy: -19.122 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: 6 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -492.062295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.062295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.258909 (E_RNA) where: Base-Base interactions energy: -343.714 where: short stacking energy: -154.078 Base-Backbone interact. energy: -0.124 local terms energy: -148.420635 where: bonds (distance) C4'-P energy: -27.242 bonds (distance) P-C4' energy: -26.428 flat angles C4'-P-C4' energy: -30.365 flat angles P-C4'-P energy: -19.707 tors. eta vs tors. theta energy: -44.679 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: 2, replica: 5 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -472.603909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.603909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.681633 (E_RNA) where: Base-Base interactions energy: -322.370 where: short stacking energy: -148.832 Base-Backbone interact. energy: -0.592 local terms energy: -149.719730 where: bonds (distance) C4'-P energy: -27.640 bonds (distance) P-C4' energy: -23.872 flat angles C4'-P-C4' energy: -31.937 flat angles P-C4'-P energy: -24.289 tors. eta vs tors. theta energy: -41.981 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: 10 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -481.962122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.962122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.973407 (E_RNA) where: Base-Base interactions energy: -333.143 where: short stacking energy: -156.331 Base-Backbone interact. energy: -0.251 local terms energy: -148.578936 where: bonds (distance) C4'-P energy: -26.588 bonds (distance) P-C4' energy: -26.594 flat angles C4'-P-C4' energy: -28.690 flat angles P-C4'-P energy: -23.425 tors. eta vs tors. theta energy: -43.282 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: 3 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -442.167444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.167444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.217807 (E_RNA) where: Base-Base interactions energy: -294.241 where: short stacking energy: -135.307 Base-Backbone interact. energy: -0.176 local terms energy: -147.800841 where: bonds (distance) C4'-P energy: -29.885 bonds (distance) P-C4' energy: -30.030 flat angles C4'-P-C4' energy: -26.737 flat angles P-C4'-P energy: -21.989 tors. eta vs tors. theta energy: -39.160 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: 8 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -402.592135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.592135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.680819 (E_RNA) where: Base-Base interactions energy: -272.870 where: short stacking energy: -131.635 Base-Backbone interact. energy: -0.522 local terms energy: -129.288208 where: bonds (distance) C4'-P energy: -25.226 bonds (distance) P-C4' energy: -28.942 flat angles C4'-P-C4' energy: -20.088 flat angles P-C4'-P energy: -19.774 tors. eta vs tors. theta energy: -35.258 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: 7 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -387.911305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.911305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.077294 (E_RNA) where: Base-Base interactions energy: -263.859 where: short stacking energy: -122.830 Base-Backbone interact. energy: -0.545 local terms energy: -123.673364 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -23.432 flat angles C4'-P-C4' energy: -25.530 flat angles P-C4'-P energy: -18.986 tors. eta vs tors. theta energy: -33.400 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: 9 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -396.660799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.660799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.816718 (E_RNA) where: Base-Base interactions energy: -274.018 where: short stacking energy: -125.082 Base-Backbone interact. energy: -0.014 local terms energy: -122.784403 where: bonds (distance) C4'-P energy: -18.372 bonds (distance) P-C4' energy: -28.554 flat angles C4'-P-C4' energy: -29.068 flat angles P-C4'-P energy: -12.904 tors. eta vs tors. theta energy: -33.887 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: 161 Temperature: 1.250000 Total energy: -317.800905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.800905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.852816 (E_RNA) where: Base-Base interactions energy: -200.150 where: short stacking energy: -97.457 Base-Backbone interact. energy: -1.218 local terms energy: -116.485273 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -24.209 flat angles C4'-P-C4' energy: -28.648 flat angles P-C4'-P energy: -13.351 tors. eta vs tors. theta energy: -25.905 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -326.989287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.989287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.051997 (E_RNA) where: Base-Base interactions energy: -215.571 where: short stacking energy: -94.660 Base-Backbone interact. energy: -1.238 local terms energy: -110.243538 where: bonds (distance) C4'-P energy: -27.160 bonds (distance) P-C4' energy: -25.500 flat angles C4'-P-C4' energy: -25.003 flat angles P-C4'-P energy: -11.461 tors. eta vs tors. theta energy: -21.119 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -276.016102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.016102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.166860 (E_RNA) where: Base-Base interactions energy: -178.206 where: short stacking energy: -83.206 Base-Backbone interact. energy: -0.592 local terms energy: -97.368951 where: bonds (distance) C4'-P energy: -19.182 bonds (distance) P-C4' energy: -26.052 flat angles C4'-P-C4' energy: -20.406 flat angles P-C4'-P energy: -12.631 tors. eta vs tors. theta energy: -19.098 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: 6 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -494.441078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.441078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.547051 (E_RNA) where: Base-Base interactions energy: -335.502 where: short stacking energy: -154.448 Base-Backbone interact. energy: -0.736 local terms energy: -158.308769 where: bonds (distance) C4'-P energy: -27.451 bonds (distance) P-C4' energy: -30.856 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -24.711 tors. eta vs tors. theta energy: -44.281 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: 5 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -485.075727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.075727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.209235 (E_RNA) where: Base-Base interactions energy: -341.447 where: short stacking energy: -152.602 Base-Backbone interact. energy: -0.145 local terms energy: -143.617221 where: bonds (distance) C4'-P energy: -27.860 bonds (distance) P-C4' energy: -22.695 flat angles C4'-P-C4' energy: -27.568 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -43.972 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -473.066599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.066599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.194702 (E_RNA) where: Base-Base interactions energy: -331.743 where: short stacking energy: -149.058 Base-Backbone interact. energy: -0.039 local terms energy: -141.412884 where: bonds (distance) C4'-P energy: -28.654 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -29.349 flat angles P-C4'-P energy: -17.995 tors. eta vs tors. theta energy: -42.590 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: 3 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -425.923838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.923838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.931249 (E_RNA) where: Base-Base interactions energy: -288.965 where: short stacking energy: -136.680 Base-Backbone interact. energy: -0.071 local terms energy: -136.895300 where: bonds (distance) C4'-P energy: -26.045 bonds (distance) P-C4' energy: -22.416 flat angles C4'-P-C4' energy: -30.119 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -35.861 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -449.666782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.666782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.901781 (E_RNA) where: Base-Base interactions energy: -308.197 where: short stacking energy: -131.324 Base-Backbone interact. energy: -0.019 local terms energy: -141.685673 where: bonds (distance) C4'-P energy: -24.130 bonds (distance) P-C4' energy: -25.775 flat angles C4'-P-C4' energy: -28.511 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -41.451 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: 8 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -411.742316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.742316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.808606 (E_RNA) where: Base-Base interactions energy: -271.932 where: short stacking energy: -123.068 Base-Backbone interact. energy: -0.026 local terms energy: -139.850381 where: bonds (distance) C4'-P energy: -27.789 bonds (distance) P-C4' energy: -29.122 flat angles C4'-P-C4' energy: -30.289 flat angles P-C4'-P energy: -15.625 tors. eta vs tors. theta energy: -37.026 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -385.973791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.973791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.998981 (E_RNA) where: Base-Base interactions energy: -270.968 where: short stacking energy: -117.059 Base-Backbone interact. energy: -0.164 local terms energy: -114.866754 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -21.332 flat angles C4'-P-C4' energy: -19.884 flat angles P-C4'-P energy: -17.629 tors. eta vs tors. theta energy: -32.388 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: 2 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -313.892052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.892052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.960942 (E_RNA) where: Base-Base interactions energy: -220.714 where: short stacking energy: -95.252 Base-Backbone interact. energy: -0.200 local terms energy: -93.047034 where: bonds (distance) C4'-P energy: -23.505 bonds (distance) P-C4' energy: -19.270 flat angles C4'-P-C4' energy: -18.033 flat angles P-C4'-P energy: -11.398 tors. eta vs tors. theta energy: -20.841 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -336.988736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.988736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.002225 (E_RNA) where: Base-Base interactions energy: -223.137 where: short stacking energy: -97.199 Base-Backbone interact. energy: -0.355 local terms energy: -113.510431 where: bonds (distance) C4'-P energy: -24.138 bonds (distance) P-C4' energy: -30.637 flat angles C4'-P-C4' energy: -19.190 flat angles P-C4'-P energy: -17.609 tors. eta vs tors. theta energy: -21.936 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: 4 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -298.592570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.592570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.594419 (E_RNA) where: Base-Base interactions energy: -195.245 where: short stacking energy: -97.117 Base-Backbone interact. energy: -0.299 local terms energy: -103.049729 where: bonds (distance) C4'-P energy: -21.435 bonds (distance) P-C4' energy: -16.264 flat angles C4'-P-C4' energy: -26.612 flat angles P-C4'-P energy: -14.983 tors. eta vs tors. theta energy: -23.756 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -494.233923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.233923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.242571 (E_RNA) where: Base-Base interactions energy: -342.906 where: short stacking energy: -157.137 Base-Backbone interact. energy: -0.986 local terms energy: -150.350356 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -28.241 flat angles C4'-P-C4' energy: -32.317 flat angles P-C4'-P energy: -17.703 tors. eta vs tors. theta energy: -46.261 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -490.402863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.402863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.440767 (E_RNA) where: Base-Base interactions energy: -336.021 where: short stacking energy: -154.372 Base-Backbone interact. energy: 0.538 local terms energy: -154.957362 where: bonds (distance) C4'-P energy: -28.216 bonds (distance) P-C4' energy: -26.888 flat angles C4'-P-C4' energy: -30.584 flat angles P-C4'-P energy: -21.993 tors. eta vs tors. theta energy: -47.277 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: 163 Temperature: 1.000000 Total energy: -476.269041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.269041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.339434 (E_RNA) where: Base-Base interactions energy: -326.092 where: short stacking energy: -149.147 Base-Backbone interact. energy: -0.449 local terms energy: -149.798751 where: bonds (distance) C4'-P energy: -24.159 bonds (distance) P-C4' energy: -30.255 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -43.504 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -462.201986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.201986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.250846 (E_RNA) where: Base-Base interactions energy: -318.737 where: short stacking energy: -146.913 Base-Backbone interact. energy: -0.089 local terms energy: -143.424804 where: bonds (distance) C4'-P energy: -21.470 bonds (distance) P-C4' energy: -26.351 flat angles C4'-P-C4' energy: -33.295 flat angles P-C4'-P energy: -18.858 tors. eta vs tors. theta energy: -43.451 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: 163 Temperature: 1.100000 Total energy: -404.106343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.106343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.146836 (E_RNA) where: Base-Base interactions energy: -277.131 where: short stacking energy: -134.240 Base-Backbone interact. energy: -0.245 local terms energy: -126.771187 where: bonds (distance) C4'-P energy: -22.039 bonds (distance) P-C4' energy: -23.527 flat angles C4'-P-C4' energy: -24.943 flat angles P-C4'-P energy: -18.927 tors. eta vs tors. theta energy: -37.336 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -403.243101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.243101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.444273 (E_RNA) where: Base-Base interactions energy: -262.017 where: short stacking energy: -117.785 Base-Backbone interact. energy: -0.186 local terms energy: -141.241181 where: bonds (distance) C4'-P energy: -25.342 bonds (distance) P-C4' energy: -26.032 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -22.401 tors. eta vs tors. theta energy: -35.252 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: 8 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -405.099175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.099175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.228491 (E_RNA) where: Base-Base interactions energy: -272.590 where: short stacking energy: -124.722 Base-Backbone interact. energy: -0.097 local terms energy: -132.541374 where: bonds (distance) C4'-P energy: -26.298 bonds (distance) P-C4' energy: -30.905 flat angles C4'-P-C4' energy: -22.636 flat angles P-C4'-P energy: -17.498 tors. eta vs tors. theta energy: -35.204 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: 2 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -334.224031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.224031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.356032 (E_RNA) where: Base-Base interactions energy: -224.701 where: short stacking energy: -106.490 Base-Backbone interact. energy: -0.098 local terms energy: -109.556554 where: bonds (distance) C4'-P energy: -20.263 bonds (distance) P-C4' energy: -22.570 flat angles C4'-P-C4' energy: -25.883 flat angles P-C4'-P energy: -18.125 tors. eta vs tors. theta energy: -22.714 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: 1 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -332.250649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.250649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.279119 (E_RNA) where: Base-Base interactions energy: -211.039 where: short stacking energy: -103.046 Base-Backbone interact. energy: -0.173 local terms energy: -121.066650 where: bonds (distance) C4'-P energy: -27.257 bonds (distance) P-C4' energy: -24.385 flat angles C4'-P-C4' energy: -26.737 flat angles P-C4'-P energy: -19.438 tors. eta vs tors. theta energy: -23.249 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -267.966057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.966057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.016985 (E_RNA) where: Base-Base interactions energy: -175.396 where: short stacking energy: -81.479 Base-Backbone interact. energy: -1.003 local terms energy: -91.617783 where: bonds (distance) C4'-P energy: -21.928 bonds (distance) P-C4' energy: -20.815 flat angles C4'-P-C4' energy: -24.405 flat angles P-C4'-P energy: -13.270 tors. eta vs tors. theta energy: -11.199 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: 5 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -488.246582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.246582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.395161 (E_RNA) where: Base-Base interactions energy: -330.702 where: short stacking energy: -154.419 Base-Backbone interact. energy: -0.009 local terms energy: -157.684566 where: bonds (distance) C4'-P energy: -27.873 bonds (distance) P-C4' energy: -31.975 flat angles C4'-P-C4' energy: -34.129 flat angles P-C4'-P energy: -17.020 tors. eta vs tors. theta energy: -46.687 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: 6 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -486.237096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.237096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.272136 (E_RNA) where: Base-Base interactions energy: -331.594 where: short stacking energy: -141.213 Base-Backbone interact. energy: -0.578 local terms energy: -154.100122 where: bonds (distance) C4'-P energy: -27.752 bonds (distance) P-C4' energy: -28.400 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: -43.588 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -477.130575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.130575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.225408 (E_RNA) where: Base-Base interactions energy: -329.909 where: short stacking energy: -142.347 Base-Backbone interact. energy: -0.001 local terms energy: -147.314843 where: bonds (distance) C4'-P energy: -28.466 bonds (distance) P-C4' energy: -25.116 flat angles C4'-P-C4' energy: -28.018 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -44.422 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: 10 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -470.132674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.132674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.240471 (E_RNA) where: Base-Base interactions energy: -319.466 where: short stacking energy: -149.270 Base-Backbone interact. energy: -0.159 local terms energy: -150.614964 where: bonds (distance) C4'-P energy: -26.390 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -33.150 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: -46.991 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: 3 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -407.189034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.189034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.224294 (E_RNA) where: Base-Base interactions energy: -290.338 where: short stacking energy: -127.854 Base-Backbone interact. energy: -0.713 local terms energy: -116.173276 where: bonds (distance) C4'-P energy: -13.607 bonds (distance) P-C4' energy: -24.689 flat angles C4'-P-C4' energy: -30.034 flat angles P-C4'-P energy: -18.110 tors. eta vs tors. theta energy: -29.735 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -405.350919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.350919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.451006 (E_RNA) where: Base-Base interactions energy: -274.310 where: short stacking energy: -124.334 Base-Backbone interact. energy: 0.849 local terms energy: -131.990209 where: bonds (distance) C4'-P energy: -24.867 bonds (distance) P-C4' energy: -27.343 flat angles C4'-P-C4' energy: -26.111 flat angles P-C4'-P energy: -17.899 tors. eta vs tors. theta energy: -35.770 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -400.579549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.579549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.926826 (E_RNA) where: Base-Base interactions energy: -270.686 where: short stacking energy: -127.970 Base-Backbone interact. energy: -0.531 local terms energy: -129.709748 where: bonds (distance) C4'-P energy: -26.923 bonds (distance) P-C4' energy: -24.131 flat angles C4'-P-C4' energy: -27.147 flat angles P-C4'-P energy: -14.193 tors. eta vs tors. theta energy: -37.315 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -319.674459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.674459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.770375 (E_RNA) where: Base-Base interactions energy: -219.588 where: short stacking energy: -85.868 Base-Backbone interact. energy: -0.061 local terms energy: -100.121317 where: bonds (distance) C4'-P energy: -19.872 bonds (distance) P-C4' energy: -20.843 flat angles C4'-P-C4' energy: -20.820 flat angles P-C4'-P energy: -18.139 tors. eta vs tors. theta energy: -20.448 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -320.979584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.979584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.200561 (E_RNA) where: Base-Base interactions energy: -217.324 where: short stacking energy: -89.278 Base-Backbone interact. energy: -0.314 local terms energy: -103.561810 where: bonds (distance) C4'-P energy: -24.560 bonds (distance) P-C4' energy: -17.275 flat angles C4'-P-C4' energy: -29.404 flat angles P-C4'-P energy: -14.110 tors. eta vs tors. theta energy: -18.213 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -280.051206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.051206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.400186 (E_RNA) where: Base-Base interactions energy: -183.600 where: short stacking energy: -85.229 Base-Backbone interact. energy: -0.029 local terms energy: -96.771716 where: bonds (distance) C4'-P energy: -14.764 bonds (distance) P-C4' energy: -15.299 flat angles C4'-P-C4' energy: -28.890 flat angles P-C4'-P energy: -15.662 tors. eta vs tors. theta energy: -22.157 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: 1, replica: 5 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -500.544553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.544553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.562606 (E_RNA) where: Base-Base interactions energy: -332.859 where: short stacking energy: -150.701 Base-Backbone interact. energy: -0.318 local terms energy: -167.385931 where: bonds (distance) C4'-P energy: -25.252 bonds (distance) P-C4' energy: -33.737 flat angles C4'-P-C4' energy: -34.015 flat angles P-C4'-P energy: -25.465 tors. eta vs tors. theta energy: -48.917 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: 6 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -484.923296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.923296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.136088 (E_RNA) where: Base-Base interactions energy: -337.803 where: short stacking energy: -156.138 Base-Backbone interact. energy: -0.182 local terms energy: -147.151451 where: bonds (distance) C4'-P energy: -27.691 bonds (distance) P-C4' energy: -25.203 flat angles C4'-P-C4' energy: -30.259 flat angles P-C4'-P energy: -19.517 tors. eta vs tors. theta energy: -44.482 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -477.617098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.617098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.617098 (E_RNA) where: Base-Base interactions energy: -331.909 where: short stacking energy: -144.355 Base-Backbone interact. energy: -0.257 local terms energy: -145.450738 where: bonds (distance) C4'-P energy: -25.592 bonds (distance) P-C4' energy: -29.015 flat angles C4'-P-C4' energy: -27.727 flat angles P-C4'-P energy: -20.181 tors. eta vs tors. theta energy: -42.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -473.624729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.624729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.660864 (E_RNA) where: Base-Base interactions energy: -329.025 where: short stacking energy: -149.224 Base-Backbone interact. energy: -0.695 local terms energy: -143.940286 where: bonds (distance) C4'-P energy: -24.557 bonds (distance) P-C4' energy: -23.502 flat angles C4'-P-C4' energy: -29.918 flat angles P-C4'-P energy: -19.269 tors. eta vs tors. theta energy: -46.695 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -418.888291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.888291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.971984 (E_RNA) where: Base-Base interactions energy: -283.252 where: short stacking energy: -130.120 Base-Backbone interact. energy: -2.207 local terms energy: -133.513007 where: bonds (distance) C4'-P energy: -23.380 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -26.987 flat angles P-C4'-P energy: -18.376 tors. eta vs tors. theta energy: -38.097 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: 8 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -387.185075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.185075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.260108 (E_RNA) where: Base-Base interactions energy: -260.443 where: short stacking energy: -112.252 Base-Backbone interact. energy: -0.005 local terms energy: -126.811731 where: bonds (distance) C4'-P energy: -25.164 bonds (distance) P-C4' energy: -23.807 flat angles C4'-P-C4' energy: -25.886 flat angles P-C4'-P energy: -18.260 tors. eta vs tors. theta energy: -33.696 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: 9 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -390.398593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.398593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.698833 (E_RNA) where: Base-Base interactions energy: -260.475 where: short stacking energy: -117.469 Base-Backbone interact. energy: -0.514 local terms energy: -129.710081 where: bonds (distance) C4'-P energy: -15.089 bonds (distance) P-C4' energy: -27.303 flat angles C4'-P-C4' energy: -29.620 flat angles P-C4'-P energy: -24.614 tors. eta vs tors. theta energy: -33.084 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -326.823010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.823010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.300164 (E_RNA) where: Base-Base interactions energy: -210.462 where: short stacking energy: -97.052 Base-Backbone interact. energy: -0.221 local terms energy: -116.617263 where: bonds (distance) C4'-P energy: -24.854 bonds (distance) P-C4' energy: -25.985 flat angles C4'-P-C4' energy: -26.018 flat angles P-C4'-P energy: -18.246 tors. eta vs tors. theta energy: -21.514 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: 1 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -301.725883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.725883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.070182 (E_RNA) where: Base-Base interactions energy: -205.005 where: short stacking energy: -96.259 Base-Backbone interact. energy: 2.588 local terms energy: -99.653625 where: bonds (distance) C4'-P energy: -25.446 bonds (distance) P-C4' energy: -26.111 flat angles C4'-P-C4' energy: -21.806 flat angles P-C4'-P energy: -9.910 tors. eta vs tors. theta energy: -16.380 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: 4 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -303.397079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.397079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.397079 (E_RNA) where: Base-Base interactions energy: -212.905 where: short stacking energy: -84.516 Base-Backbone interact. energy: -0.297 local terms energy: -90.195199 where: bonds (distance) C4'-P energy: -17.618 bonds (distance) P-C4' energy: -23.040 flat angles C4'-P-C4' energy: -16.835 flat angles P-C4'-P energy: -17.272 tors. eta vs tors. theta energy: -15.431 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: 1, replica: 6 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -490.637538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.637538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.731860 (E_RNA) where: Base-Base interactions energy: -333.285 where: short stacking energy: -154.526 Base-Backbone interact. energy: -0.003 local terms energy: -157.443435 where: bonds (distance) C4'-P energy: -24.680 bonds (distance) P-C4' energy: -27.380 flat angles C4'-P-C4' energy: -34.756 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -47.925 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: 5 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -471.904727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.904727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.043821 (E_RNA) where: Base-Base interactions energy: -326.879 where: short stacking energy: -145.052 Base-Backbone interact. energy: -0.828 local terms energy: -144.337231 where: bonds (distance) C4'-P energy: -25.925 bonds (distance) P-C4' energy: -24.327 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -17.069 tors. eta vs tors. theta energy: -45.387 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -468.190881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.190881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.214665 (E_RNA) where: Base-Base interactions energy: -314.308 where: short stacking energy: -140.792 Base-Backbone interact. energy: -0.003 local terms energy: -153.903637 where: bonds (distance) C4'-P energy: -27.681 bonds (distance) P-C4' energy: -26.128 flat angles C4'-P-C4' energy: -34.491 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: -43.660 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -467.127337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.127337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.197638 (E_RNA) where: Base-Base interactions energy: -329.467 where: short stacking energy: -149.818 Base-Backbone interact. energy: -0.410 local terms energy: -137.320824 where: bonds (distance) C4'-P energy: -26.858 bonds (distance) P-C4' energy: -24.088 flat angles C4'-P-C4' energy: -28.445 flat angles P-C4'-P energy: -19.590 tors. eta vs tors. theta energy: -38.339 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: 166 Temperature: 1.100000 Total energy: -398.298724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.298724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.341021 (E_RNA) where: Base-Base interactions energy: -261.349 where: short stacking energy: -115.960 Base-Backbone interact. energy: -0.213 local terms energy: -136.779608 where: bonds (distance) C4'-P energy: -26.199 bonds (distance) P-C4' energy: -26.264 flat angles C4'-P-C4' energy: -29.014 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -34.801 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -411.360247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.360247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.446864 (E_RNA) where: Base-Base interactions energy: -277.147 where: short stacking energy: -125.732 Base-Backbone interact. energy: -0.739 local terms energy: -133.561528 where: bonds (distance) C4'-P energy: -18.215 bonds (distance) P-C4' energy: -26.921 flat angles C4'-P-C4' energy: -30.400 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -35.360 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -436.201162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.201162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.252009 (E_RNA) where: Base-Base interactions energy: -296.038 where: short stacking energy: -126.859 Base-Backbone interact. energy: -1.524 local terms energy: -138.690512 where: bonds (distance) C4'-P energy: -25.174 bonds (distance) P-C4' energy: -27.762 flat angles C4'-P-C4' energy: -28.107 flat angles P-C4'-P energy: -19.915 tors. eta vs tors. theta energy: -37.733 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: 166 Temperature: 1.250000 Total energy: -337.537264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.537264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.651028 (E_RNA) where: Base-Base interactions energy: -224.315 where: short stacking energy: -105.406 Base-Backbone interact. energy: -0.367 local terms energy: -112.969318 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -16.891 flat angles C4'-P-C4' energy: -27.624 flat angles P-C4'-P energy: -17.854 tors. eta vs tors. theta energy: -27.766 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: 4 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -306.253129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.253129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.560599 (E_RNA) where: Base-Base interactions energy: -203.353 where: short stacking energy: -91.291 Base-Backbone interact. energy: -0.795 local terms energy: -102.412322 where: bonds (distance) C4'-P energy: -18.763 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -18.812 flat angles P-C4'-P energy: -16.021 tors. eta vs tors. theta energy: -22.210 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: 10, replica: 1 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -278.167359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.167359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.552145 (E_RNA) where: Base-Base interactions energy: -192.095 where: short stacking energy: -93.047 Base-Backbone interact. energy: -0.463 local terms energy: -85.994644 where: bonds (distance) C4'-P energy: -18.868 bonds (distance) P-C4' energy: -20.307 flat angles C4'-P-C4' energy: -17.101 flat angles P-C4'-P energy: -13.806 tors. eta vs tors. theta energy: -15.912 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: 1, replica: 6 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -486.646849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.646849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.790596 (E_RNA) where: Base-Base interactions energy: -335.572 where: short stacking energy: -155.054 Base-Backbone interact. energy: -0.129 local terms energy: -151.089723 where: bonds (distance) C4'-P energy: -30.518 bonds (distance) P-C4' energy: -23.373 flat angles C4'-P-C4' energy: -28.233 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -45.996 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -487.203396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.203396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.203396 (E_RNA) where: Base-Base interactions energy: -330.686 where: short stacking energy: -150.924 Base-Backbone interact. energy: -0.001 local terms energy: -156.516655 where: bonds (distance) C4'-P energy: -23.401 bonds (distance) P-C4' energy: -29.664 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: -47.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -476.055052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.055052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.065270 (E_RNA) where: Base-Base interactions energy: -338.846 where: short stacking energy: -153.209 Base-Backbone interact. energy: -0.050 local terms energy: -137.169813 where: bonds (distance) C4'-P energy: -13.589 bonds (distance) P-C4' energy: -28.814 flat angles C4'-P-C4' energy: -29.412 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -42.848 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: 167 Temperature: 1.050000 Total energy: -451.223286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.223286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.443558 (E_RNA) where: Base-Base interactions energy: -304.348 where: short stacking energy: -139.808 Base-Backbone interact. energy: -0.201 local terms energy: -146.894997 where: bonds (distance) C4'-P energy: -28.329 bonds (distance) P-C4' energy: -26.024 flat angles C4'-P-C4' energy: -28.840 flat angles P-C4'-P energy: -23.351 tors. eta vs tors. theta energy: -40.352 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: 8 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -403.731797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.731797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.744489 (E_RNA) where: Base-Base interactions energy: -280.323 where: short stacking energy: -127.904 Base-Backbone interact. energy: -0.304 local terms energy: -123.117136 where: bonds (distance) C4'-P energy: -14.083 bonds (distance) P-C4' energy: -25.272 flat angles C4'-P-C4' energy: -29.916 flat angles P-C4'-P energy: -18.613 tors. eta vs tors. theta energy: -35.234 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: 9 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -458.704338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.704338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.785830 (E_RNA) where: Base-Base interactions energy: -317.101 where: short stacking energy: -147.894 Base-Backbone interact. energy: -0.357 local terms energy: -141.327738 where: bonds (distance) C4'-P energy: -19.017 bonds (distance) P-C4' energy: -27.342 flat angles C4'-P-C4' energy: -32.629 flat angles P-C4'-P energy: -18.129 tors. eta vs tors. theta energy: -44.211 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -427.103524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.103524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.109737 (E_RNA) where: Base-Base interactions energy: -288.618 where: short stacking energy: -128.536 Base-Backbone interact. energy: -0.167 local terms energy: -138.324395 where: bonds (distance) C4'-P energy: -26.412 bonds (distance) P-C4' energy: -26.835 flat angles C4'-P-C4' energy: -28.750 flat angles P-C4'-P energy: -18.801 tors. eta vs tors. theta energy: -37.526 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: 4 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -295.447876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.447876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.488174 (E_RNA) where: Base-Base interactions energy: -184.139 where: short stacking energy: -84.830 Base-Backbone interact. energy: -0.471 local terms energy: -110.878331 where: bonds (distance) C4'-P energy: -25.674 bonds (distance) P-C4' energy: -26.548 flat angles C4'-P-C4' energy: -30.217 flat angles P-C4'-P energy: -15.192 tors. eta vs tors. theta energy: -13.247 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -330.232314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.232314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.331768 (E_RNA) where: Base-Base interactions energy: -220.757 where: short stacking energy: -97.759 Base-Backbone interact. energy: -0.951 local terms energy: -108.623365 where: bonds (distance) C4'-P energy: -20.589 bonds (distance) P-C4' energy: -22.554 flat angles C4'-P-C4' energy: -24.872 flat angles P-C4'-P energy: -15.745 tors. eta vs tors. theta energy: -24.863 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -292.506715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.506715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.565770 (E_RNA) where: Base-Base interactions energy: -183.023 where: short stacking energy: -88.999 Base-Backbone interact. energy: -0.449 local terms energy: -109.094189 where: bonds (distance) C4'-P energy: -19.167 bonds (distance) P-C4' energy: -28.033 flat angles C4'-P-C4' energy: -23.246 flat angles P-C4'-P energy: -18.856 tors. eta vs tors. theta energy: -19.792 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: 5 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -493.717102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.717102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.768072 (E_RNA) where: Base-Base interactions energy: -338.186 where: short stacking energy: -155.825 Base-Backbone interact. energy: -0.411 local terms energy: -155.171483 where: bonds (distance) C4'-P energy: -29.745 bonds (distance) P-C4' energy: -27.008 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -20.351 tors. eta vs tors. theta energy: -47.114 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: 168 Temperature: 0.950000 Total energy: -478.516400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.516400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.565941 (E_RNA) where: Base-Base interactions energy: -334.566 where: short stacking energy: -151.496 Base-Backbone interact. energy: -0.272 local terms energy: -143.727605 where: bonds (distance) C4'-P energy: -21.832 bonds (distance) P-C4' energy: -28.840 flat angles C4'-P-C4' energy: -24.109 flat angles P-C4'-P energy: -23.493 tors. eta vs tors. theta energy: -45.454 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: 10 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -470.012346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.012346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.067216 (E_RNA) where: Base-Base interactions energy: -315.982 where: short stacking energy: -144.931 Base-Backbone interact. energy: -0.420 local terms energy: -153.665009 where: bonds (distance) C4'-P energy: -25.087 bonds (distance) P-C4' energy: -28.097 flat angles C4'-P-C4' energy: -31.257 flat angles P-C4'-P energy: -26.016 tors. eta vs tors. theta energy: -43.208 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: 168 Temperature: 1.050000 Total energy: -468.636858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.636858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.708166 (E_RNA) where: Base-Base interactions energy: -318.020 where: short stacking energy: -149.435 Base-Backbone interact. energy: -0.014 local terms energy: -150.674374 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -24.069 flat angles C4'-P-C4' energy: -33.754 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -46.317 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -450.947715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.947715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.981661 (E_RNA) where: Base-Base interactions energy: -314.015 where: short stacking energy: -141.457 Base-Backbone interact. energy: -1.144 local terms energy: -135.821913 where: bonds (distance) C4'-P energy: -28.052 bonds (distance) P-C4' energy: -24.232 flat angles C4'-P-C4' energy: -28.314 flat angles P-C4'-P energy: -17.018 tors. eta vs tors. theta energy: -38.206 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -393.449604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.449604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.743033 (E_RNA) where: Base-Base interactions energy: -265.868 where: short stacking energy: -129.285 Base-Backbone interact. energy: -0.161 local terms energy: -127.714532 where: bonds (distance) C4'-P energy: -18.902 bonds (distance) P-C4' energy: -25.748 flat angles C4'-P-C4' energy: -28.987 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -35.342 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -435.785633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.785633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.011632 (E_RNA) where: Base-Base interactions energy: -307.516 where: short stacking energy: -140.454 Base-Backbone interact. energy: -0.124 local terms energy: -128.371847 where: bonds (distance) C4'-P energy: -27.493 bonds (distance) P-C4' energy: -14.741 flat angles C4'-P-C4' energy: -28.803 flat angles P-C4'-P energy: -18.178 tors. eta vs tors. theta energy: -39.156 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -289.598844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.598844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.769398 (E_RNA) where: Base-Base interactions energy: -185.827 where: short stacking energy: -85.467 Base-Backbone interact. energy: -0.075 local terms energy: -103.867326 where: bonds (distance) C4'-P energy: -27.093 bonds (distance) P-C4' energy: -24.121 flat angles C4'-P-C4' energy: -23.584 flat angles P-C4'-P energy: -11.400 tors. eta vs tors. theta energy: -17.670 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -285.814381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.814381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.008510 (E_RNA) where: Base-Base interactions energy: -184.516 where: short stacking energy: -86.112 Base-Backbone interact. energy: -0.567 local terms energy: -100.925663 where: bonds (distance) C4'-P energy: -16.814 bonds (distance) P-C4' energy: -18.991 flat angles C4'-P-C4' energy: -30.272 flat angles P-C4'-P energy: -15.447 tors. eta vs tors. theta energy: -19.401 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: 10, replica: 2 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -273.466281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.466281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.550999 (E_RNA) where: Base-Base interactions energy: -186.738 where: short stacking energy: -74.670 Base-Backbone interact. energy: 0.730 local terms energy: -87.543410 where: bonds (distance) C4'-P energy: -27.214 bonds (distance) P-C4' energy: -15.057 flat angles C4'-P-C4' energy: -22.243 flat angles P-C4'-P energy: -13.647 tors. eta vs tors. theta energy: -9.382 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -493.454012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.454012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.470272 (E_RNA) where: Base-Base interactions energy: -336.261 where: short stacking energy: -153.117 Base-Backbone interact. energy: -0.063 local terms energy: -157.146260 where: bonds (distance) C4'-P energy: -32.025 bonds (distance) P-C4' energy: -24.747 flat angles C4'-P-C4' energy: -30.994 flat angles P-C4'-P energy: -23.823 tors. eta vs tors. theta energy: -45.556 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: 169 Temperature: 0.950000 Total energy: -475.198918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.198918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.389691 (E_RNA) where: Base-Base interactions energy: -324.556 where: short stacking energy: -146.999 Base-Backbone interact. energy: -0.826 local terms energy: -150.006940 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -29.698 flat angles C4'-P-C4' energy: -28.038 flat angles P-C4'-P energy: -22.193 tors. eta vs tors. theta energy: -44.188 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -469.323760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.323760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.348307 (E_RNA) where: Base-Base interactions energy: -332.586 where: short stacking energy: -148.653 Base-Backbone interact. energy: -0.046 local terms energy: -136.716363 where: bonds (distance) C4'-P energy: -26.142 bonds (distance) P-C4' energy: -23.546 flat angles C4'-P-C4' energy: -26.574 flat angles P-C4'-P energy: -16.698 tors. eta vs tors. theta energy: -43.757 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -465.993669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.993669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.118971 (E_RNA) where: Base-Base interactions energy: -319.956 where: short stacking energy: -144.550 Base-Backbone interact. energy: -0.013 local terms energy: -146.150007 where: bonds (distance) C4'-P energy: -26.702 bonds (distance) P-C4' energy: -29.068 flat angles C4'-P-C4' energy: -26.820 flat angles P-C4'-P energy: -20.259 tors. eta vs tors. theta energy: -43.301 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: 9 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -451.959116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.959116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.014144 (E_RNA) where: Base-Base interactions energy: -303.649 where: short stacking energy: -144.094 Base-Backbone interact. energy: -0.032 local terms energy: -148.333244 where: bonds (distance) C4'-P energy: -30.351 bonds (distance) P-C4' energy: -24.551 flat angles C4'-P-C4' energy: -28.296 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -42.596 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: 169 Temperature: 1.150000 Total energy: -425.823790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.823790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.899297 (E_RNA) where: Base-Base interactions energy: -293.483 where: short stacking energy: -135.825 Base-Backbone interact. energy: -0.700 local terms energy: -131.716404 where: bonds (distance) C4'-P energy: -21.837 bonds (distance) P-C4' energy: -25.938 flat angles C4'-P-C4' energy: -28.372 flat angles P-C4'-P energy: -16.219 tors. eta vs tors. theta energy: -39.350 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: 8 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -401.083490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.083490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.117323 (E_RNA) where: Base-Base interactions energy: -265.762 where: short stacking energy: -120.402 Base-Backbone interact. energy: -0.148 local terms energy: -135.207718 where: bonds (distance) C4'-P energy: -23.476 bonds (distance) P-C4' energy: -29.911 flat angles C4'-P-C4' energy: -29.305 flat angles P-C4'-P energy: -17.537 tors. eta vs tors. theta energy: -34.979 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -314.934665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.934665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.030403 (E_RNA) where: Base-Base interactions energy: -218.988 where: short stacking energy: -94.327 Base-Backbone interact. energy: -0.649 local terms energy: -95.393162 where: bonds (distance) C4'-P energy: -20.118 bonds (distance) P-C4' energy: -19.089 flat angles C4'-P-C4' energy: -21.806 flat angles P-C4'-P energy: -10.421 tors. eta vs tors. theta energy: -23.958 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -287.425253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.425253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.052225 (E_RNA) where: Base-Base interactions energy: -182.965 where: short stacking energy: -98.488 Base-Backbone interact. energy: -0.936 local terms energy: -104.151509 where: bonds (distance) C4'-P energy: -20.863 bonds (distance) P-C4' energy: -14.471 flat angles C4'-P-C4' energy: -29.896 flat angles P-C4'-P energy: -17.849 tors. eta vs tors. theta energy: -21.072 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -268.297077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.297077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.297077 (E_RNA) where: Base-Base interactions energy: -168.405 where: short stacking energy: -73.069 Base-Backbone interact. energy: -0.744 local terms energy: -99.148076 where: bonds (distance) C4'-P energy: -15.238 bonds (distance) P-C4' energy: -29.156 flat angles C4'-P-C4' energy: -24.525 flat angles P-C4'-P energy: -22.235 tors. eta vs tors. theta energy: -7.994 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -489.083258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.083258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.185373 (E_RNA) where: Base-Base interactions energy: -330.876 where: short stacking energy: -154.213 Base-Backbone interact. energy: -0.165 local terms energy: -158.143965 where: bonds (distance) C4'-P energy: -28.661 bonds (distance) P-C4' energy: -28.680 flat angles C4'-P-C4' energy: -35.009 flat angles P-C4'-P energy: -21.914 tors. eta vs tors. theta energy: -43.879 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -474.625655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.625655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.625655 (E_RNA) where: Base-Base interactions energy: -331.475 where: short stacking energy: -157.360 Base-Backbone interact. energy: -0.331 local terms energy: -142.819945 where: bonds (distance) C4'-P energy: -21.331 bonds (distance) P-C4' energy: -26.084 flat angles C4'-P-C4' energy: -30.263 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -42.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -467.670771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.670771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.701191 (E_RNA) where: Base-Base interactions energy: -316.403 where: short stacking energy: -145.307 Base-Backbone interact. energy: 0.699 local terms energy: -151.997353 where: bonds (distance) C4'-P energy: -29.407 bonds (distance) P-C4' energy: -22.725 flat angles C4'-P-C4' energy: -31.617 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -46.137 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -477.323688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.323688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.435614 (E_RNA) where: Base-Base interactions energy: -327.976 where: short stacking energy: -155.633 Base-Backbone interact. energy: -0.173 local terms energy: -149.287066 where: bonds (distance) C4'-P energy: -23.223 bonds (distance) P-C4' energy: -25.657 flat angles C4'-P-C4' energy: -29.304 flat angles P-C4'-P energy: -23.095 tors. eta vs tors. theta energy: -48.008 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: 9 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -453.446105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.446105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.501293 (E_RNA) where: Base-Base interactions energy: -310.487 where: short stacking energy: -147.047 Base-Backbone interact. energy: -0.754 local terms energy: -142.260326 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -25.189 flat angles C4'-P-C4' energy: -29.939 flat angles P-C4'-P energy: -18.864 tors. eta vs tors. theta energy: -46.583 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: 170 Temperature: 1.150000 Total energy: -447.192200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.192200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.208413 (E_RNA) where: Base-Base interactions energy: -305.680 where: short stacking energy: -140.255 Base-Backbone interact. energy: -0.051 local terms energy: -141.476953 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -28.301 flat angles C4'-P-C4' energy: -22.397 flat angles P-C4'-P energy: -23.344 tors. eta vs tors. theta energy: -43.709 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -395.697080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.697080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.982944 (E_RNA) where: Base-Base interactions energy: -280.118 where: short stacking energy: -127.175 Base-Backbone interact. energy: 0.997 local terms energy: -116.862249 where: bonds (distance) C4'-P energy: -20.429 bonds (distance) P-C4' energy: -22.387 flat angles C4'-P-C4' energy: -27.344 flat angles P-C4'-P energy: -15.965 tors. eta vs tors. theta energy: -30.737 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: 8, replica: 1 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -363.671476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.671476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.674279 (E_RNA) where: Base-Base interactions energy: -248.857 where: short stacking energy: -113.921 Base-Backbone interact. energy: -0.028 local terms energy: -114.789319 where: bonds (distance) C4'-P energy: -25.310 bonds (distance) P-C4' energy: -22.618 flat angles C4'-P-C4' energy: -25.839 flat angles P-C4'-P energy: -17.075 tors. eta vs tors. theta energy: -23.946 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -295.756012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.756012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.792394 (E_RNA) where: Base-Base interactions energy: -187.133 where: short stacking energy: -83.335 Base-Backbone interact. energy: -0.376 local terms energy: -108.284136 where: bonds (distance) C4'-P energy: -25.235 bonds (distance) P-C4' energy: -24.192 flat angles C4'-P-C4' energy: -23.457 flat angles P-C4'-P energy: -18.547 tors. eta vs tors. theta energy: -16.853 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -294.058488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.058488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.154269 (E_RNA) where: Base-Base interactions energy: -186.856 where: short stacking energy: -79.183 Base-Backbone interact. energy: -0.441 local terms energy: -106.856408 where: bonds (distance) C4'-P energy: -21.148 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -22.364 flat angles P-C4'-P energy: -20.035 tors. eta vs tors. theta energy: -17.963 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -482.569285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.569285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.593997 (E_RNA) where: Base-Base interactions energy: -327.106 where: short stacking energy: -145.903 Base-Backbone interact. energy: -0.286 local terms energy: -155.201813 where: bonds (distance) C4'-P energy: -24.631 bonds (distance) P-C4' energy: -31.009 flat angles C4'-P-C4' energy: -33.517 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -42.725 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: 7 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -479.291187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.291187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.400934 (E_RNA) where: Base-Base interactions energy: -321.921 where: short stacking energy: -151.722 Base-Backbone interact. energy: -0.083 local terms energy: -157.396472 where: bonds (distance) C4'-P energy: -29.616 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -32.621 flat angles P-C4'-P energy: -21.558 tors. eta vs tors. theta energy: -45.263 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: 3, replica: 10 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -476.829444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.829444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.943153 (E_RNA) where: Base-Base interactions energy: -337.762 where: short stacking energy: -152.818 Base-Backbone interact. energy: -0.063 local terms energy: -139.117930 where: bonds (distance) C4'-P energy: -21.870 bonds (distance) P-C4' energy: -25.477 flat angles C4'-P-C4' energy: -26.160 flat angles P-C4'-P energy: -20.195 tors. eta vs tors. theta energy: -45.416 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: 171 Temperature: 1.050000 Total energy: -470.763143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.763143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.786740 (E_RNA) where: Base-Base interactions energy: -326.364 where: short stacking energy: -146.111 Base-Backbone interact. energy: -0.224 local terms energy: -144.198378 where: bonds (distance) C4'-P energy: -22.250 bonds (distance) P-C4' energy: -26.732 flat angles C4'-P-C4' energy: -29.163 flat angles P-C4'-P energy: -20.489 tors. eta vs tors. theta energy: -45.564 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: 9 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -448.716450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.716450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.716450 (E_RNA) where: Base-Base interactions energy: -305.815 where: short stacking energy: -141.257 Base-Backbone interact. energy: -0.641 local terms energy: -142.259918 where: bonds (distance) C4'-P energy: -24.817 bonds (distance) P-C4' energy: -25.629 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -19.443 tors. eta vs tors. theta energy: -41.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -452.707092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.707092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.730119 (E_RNA) where: Base-Base interactions energy: -314.976 where: short stacking energy: -143.768 Base-Backbone interact. energy: -0.417 local terms energy: -137.337009 where: bonds (distance) C4'-P energy: -27.321 bonds (distance) P-C4' energy: -25.531 flat angles C4'-P-C4' energy: -25.053 flat angles P-C4'-P energy: -18.152 tors. eta vs tors. theta energy: -41.280 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -385.767438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.767438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.903229 (E_RNA) where: Base-Base interactions energy: -257.514 where: short stacking energy: -117.196 Base-Backbone interact. energy: -1.142 local terms energy: -127.246999 where: bonds (distance) C4'-P energy: -23.922 bonds (distance) P-C4' energy: -29.029 flat angles C4'-P-C4' energy: -32.411 flat angles P-C4'-P energy: -14.131 tors. eta vs tors. theta energy: -27.753 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: 1 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -353.861587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.861587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.989323 (E_RNA) where: Base-Base interactions energy: -233.908 where: short stacking energy: -110.055 Base-Backbone interact. energy: -0.420 local terms energy: -119.661452 where: bonds (distance) C4'-P energy: -19.145 bonds (distance) P-C4' energy: -22.082 flat angles C4'-P-C4' energy: -33.988 flat angles P-C4'-P energy: -15.651 tors. eta vs tors. theta energy: -28.796 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: 171 Temperature: 1.300000 Total energy: -349.809644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.809644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.858513 (E_RNA) where: Base-Base interactions energy: -236.509 where: short stacking energy: -99.949 Base-Backbone interact. energy: -0.505 local terms energy: -112.843954 where: bonds (distance) C4'-P energy: -18.383 bonds (distance) P-C4' energy: -27.673 flat angles C4'-P-C4' energy: -21.548 flat angles P-C4'-P energy: -17.512 tors. eta vs tors. theta energy: -27.728 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -266.264413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.264413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.769716 (E_RNA) where: Base-Base interactions energy: -166.547 where: short stacking energy: -71.353 Base-Backbone interact. energy: -0.323 local terms energy: -99.900050 where: bonds (distance) C4'-P energy: -19.508 bonds (distance) P-C4' energy: -28.308 flat angles C4'-P-C4' energy: -29.508 flat angles P-C4'-P energy: -13.868 tors. eta vs tors. theta energy: -8.708 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: 1, replica: 7 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -490.682856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.682856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.723535 (E_RNA) where: Base-Base interactions energy: -337.163 where: short stacking energy: -160.028 Base-Backbone interact. energy: -0.037 local terms energy: -153.523347 where: bonds (distance) C4'-P energy: -29.815 bonds (distance) P-C4' energy: -23.813 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -23.506 tors. eta vs tors. theta energy: -45.807 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: 172 Temperature: 0.950000 Total energy: -477.107087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.107087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.226525 (E_RNA) where: Base-Base interactions energy: -327.265 where: short stacking energy: -145.858 Base-Backbone interact. energy: -0.100 local terms energy: -149.861858 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -25.742 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -23.299 tors. eta vs tors. theta energy: -46.696 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: 172 Temperature: 1.000000 Total energy: -483.242065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.242065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.254978 (E_RNA) where: Base-Base interactions energy: -332.509 where: short stacking energy: -152.642 Base-Backbone interact. energy: -0.334 local terms energy: -150.411834 where: bonds (distance) C4'-P energy: -29.855 bonds (distance) P-C4' energy: -23.913 flat angles C4'-P-C4' energy: -33.251 flat angles P-C4'-P energy: -20.395 tors. eta vs tors. theta energy: -42.996 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -479.115511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.115511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.198543 (E_RNA) where: Base-Base interactions energy: -328.670 where: short stacking energy: -149.663 Base-Backbone interact. energy: -0.544 local terms energy: -149.985434 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -26.351 flat angles C4'-P-C4' energy: -28.305 flat angles P-C4'-P energy: -23.987 tors. eta vs tors. theta energy: -44.359 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: 3 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -460.373535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.373535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.411147 (E_RNA) where: Base-Base interactions energy: -326.034 where: short stacking energy: -143.824 Base-Backbone interact. energy: -0.107 local terms energy: -134.270497 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -18.071 flat angles C4'-P-C4' energy: -30.941 flat angles P-C4'-P energy: -17.194 tors. eta vs tors. theta energy: -42.027 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -450.042071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.042071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.061128 (E_RNA) where: Base-Base interactions energy: -308.515 where: short stacking energy: -144.899 Base-Backbone interact. energy: -0.044 local terms energy: -141.502427 where: bonds (distance) C4'-P energy: -28.305 bonds (distance) P-C4' energy: -22.469 flat angles C4'-P-C4' energy: -27.784 flat angles P-C4'-P energy: -19.858 tors. eta vs tors. theta energy: -43.086 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: 8 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -375.699234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.699234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.994059 (E_RNA) where: Base-Base interactions energy: -254.366 where: short stacking energy: -113.081 Base-Backbone interact. energy: -0.247 local terms energy: -121.381596 where: bonds (distance) C4'-P energy: -23.768 bonds (distance) P-C4' energy: -23.749 flat angles C4'-P-C4' energy: -25.825 flat angles P-C4'-P energy: -19.498 tors. eta vs tors. theta energy: -28.541 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: 1 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -345.157623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.157623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.403622 (E_RNA) where: Base-Base interactions energy: -232.297 where: short stacking energy: -106.036 Base-Backbone interact. energy: -0.094 local terms energy: -113.012163 where: bonds (distance) C4'-P energy: -26.250 bonds (distance) P-C4' energy: -24.142 flat angles C4'-P-C4' energy: -24.985 flat angles P-C4'-P energy: -11.720 tors. eta vs tors. theta energy: -25.916 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: 9, replica: 2 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -310.404652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.404652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.597100 (E_RNA) where: Base-Base interactions energy: -201.129 where: short stacking energy: -89.969 Base-Backbone interact. energy: 2.355 local terms energy: -111.822863 where: bonds (distance) C4'-P energy: -30.569 bonds (distance) P-C4' energy: -18.572 flat angles C4'-P-C4' energy: -21.976 flat angles P-C4'-P energy: -18.036 tors. eta vs tors. theta energy: -22.668 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -280.657199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.657199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.795291 (E_RNA) where: Base-Base interactions energy: -200.202 where: short stacking energy: -91.133 Base-Backbone interact. energy: 2.224 local terms energy: -82.817236 where: bonds (distance) C4'-P energy: -15.415 bonds (distance) P-C4' energy: -22.716 flat angles C4'-P-C4' energy: -20.505 flat angles P-C4'-P energy: -11.214 tors. eta vs tors. theta energy: -12.968 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: 173 Temperature: 0.900000 Total energy: -497.223165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.223165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.256923 (E_RNA) where: Base-Base interactions energy: -344.786 where: short stacking energy: -158.732 Base-Backbone interact. energy: -0.402 local terms energy: -152.068969 where: bonds (distance) C4'-P energy: -29.102 bonds (distance) P-C4' energy: -29.718 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -18.327 tors. eta vs tors. theta energy: -43.208 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: 5 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -483.221741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.221741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.306257 (E_RNA) where: Base-Base interactions energy: -334.095 where: short stacking energy: -146.762 Base-Backbone interact. energy: -0.004 local terms energy: -149.207547 where: bonds (distance) C4'-P energy: -26.337 bonds (distance) P-C4' energy: -28.446 flat angles C4'-P-C4' energy: -29.533 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -43.098 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: 3, replica: 6 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -449.395013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.395013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.534902 (E_RNA) where: Base-Base interactions energy: -309.966 where: short stacking energy: -136.034 Base-Backbone interact. energy: -0.084 local terms energy: -139.484627 where: bonds (distance) C4'-P energy: -25.964 bonds (distance) P-C4' energy: -24.328 flat angles C4'-P-C4' energy: -26.764 flat angles P-C4'-P energy: -25.325 tors. eta vs tors. theta energy: -37.103 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: 3 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -464.527212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.527212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.582124 (E_RNA) where: Base-Base interactions energy: -316.478 where: short stacking energy: -145.464 Base-Backbone interact. energy: -0.044 local terms energy: -148.060562 where: bonds (distance) C4'-P energy: -29.424 bonds (distance) P-C4' energy: -24.871 flat angles C4'-P-C4' energy: -29.254 flat angles P-C4'-P energy: -20.510 tors. eta vs tors. theta energy: -44.002 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: 173 Temperature: 1.100000 Total energy: -481.566964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.566964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.647696 (E_RNA) where: Base-Base interactions energy: -329.445 where: short stacking energy: -151.611 Base-Backbone interact. energy: -0.526 local terms energy: -151.676362 where: bonds (distance) C4'-P energy: -30.314 bonds (distance) P-C4' energy: -23.793 flat angles C4'-P-C4' energy: -32.768 flat angles P-C4'-P energy: -19.462 tors. eta vs tors. theta energy: -45.339 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: 9 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -459.427059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.427059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.482242 (E_RNA) where: Base-Base interactions energy: -326.000 where: short stacking energy: -147.572 Base-Backbone interact. energy: -0.213 local terms energy: -133.269010 where: bonds (distance) C4'-P energy: -24.014 bonds (distance) P-C4' energy: -16.751 flat angles C4'-P-C4' energy: -26.520 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -44.292 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: 173 Temperature: 1.200000 Total energy: -349.105733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.105733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.435052 (E_RNA) where: Base-Base interactions energy: -239.880 where: short stacking energy: -116.339 Base-Backbone interact. energy: -0.277 local terms energy: -109.277851 where: bonds (distance) C4'-P energy: -8.655 bonds (distance) P-C4' energy: -22.398 flat angles C4'-P-C4' energy: -31.978 flat angles P-C4'-P energy: -17.149 tors. eta vs tors. theta energy: -29.098 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: 1 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -305.459164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.459164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.507515 (E_RNA) where: Base-Base interactions energy: -191.488 where: short stacking energy: -87.877 Base-Backbone interact. energy: -0.366 local terms energy: -113.654161 where: bonds (distance) C4'-P energy: -20.271 bonds (distance) P-C4' energy: -24.043 flat angles C4'-P-C4' energy: -25.344 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -24.517 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -281.014413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.014413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.057539 (E_RNA) where: Base-Base interactions energy: -179.983 where: short stacking energy: -76.074 Base-Backbone interact. energy: -1.754 local terms energy: -99.320436 where: bonds (distance) C4'-P energy: -23.822 bonds (distance) P-C4' energy: -23.612 flat angles C4'-P-C4' energy: -25.981 flat angles P-C4'-P energy: -17.168 tors. eta vs tors. theta energy: -8.738 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -296.757659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.757659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.907592 (E_RNA) where: Base-Base interactions energy: -189.422 where: short stacking energy: -87.732 Base-Backbone interact. energy: 0.455 local terms energy: -107.940405 where: bonds (distance) C4'-P energy: -20.640 bonds (distance) P-C4' energy: -29.410 flat angles C4'-P-C4' energy: -25.982 flat angles P-C4'-P energy: -14.243 tors. eta vs tors. theta energy: -17.666 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -493.140454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.140454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.283390 (E_RNA) where: Base-Base interactions energy: -344.625 where: short stacking energy: -163.262 Base-Backbone interact. energy: -0.024 local terms energy: -148.634255 where: bonds (distance) C4'-P energy: -23.733 bonds (distance) P-C4' energy: -27.667 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -21.968 tors. eta vs tors. theta energy: -43.393 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: 7 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -478.050363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.050363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.211986 (E_RNA) where: Base-Base interactions energy: -324.551 where: short stacking energy: -152.114 Base-Backbone interact. energy: -0.008 local terms energy: -153.653377 where: bonds (distance) C4'-P energy: -28.092 bonds (distance) P-C4' energy: -29.278 flat angles C4'-P-C4' energy: -27.948 flat angles P-C4'-P energy: -23.601 tors. eta vs tors. theta energy: -44.735 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -476.979044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.979044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.022180 (E_RNA) where: Base-Base interactions energy: -324.303 where: short stacking energy: -140.888 Base-Backbone interact. energy: 1.587 local terms energy: -154.305706 where: bonds (distance) C4'-P energy: -28.269 bonds (distance) P-C4' energy: -25.319 flat angles C4'-P-C4' energy: -32.820 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -44.187 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: 174 Temperature: 1.050000 Total energy: -466.457897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.457897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.538702 (E_RNA) where: Base-Base interactions energy: -327.346 where: short stacking energy: -151.618 Base-Backbone interact. energy: 0.366 local terms energy: -139.558830 where: bonds (distance) C4'-P energy: -15.997 bonds (distance) P-C4' energy: -22.804 flat angles C4'-P-C4' energy: -29.979 flat angles P-C4'-P energy: -24.267 tors. eta vs tors. theta energy: -46.512 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: 9 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -459.313237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.313237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.317934 (E_RNA) where: Base-Base interactions energy: -326.358 where: short stacking energy: -148.409 Base-Backbone interact. energy: -0.381 local terms energy: -132.579779 where: bonds (distance) C4'-P energy: -22.697 bonds (distance) P-C4' energy: -26.113 flat angles C4'-P-C4' energy: -28.630 flat angles P-C4'-P energy: -11.231 tors. eta vs tors. theta energy: -43.909 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: 10 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -448.420100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.420100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.547383 (E_RNA) where: Base-Base interactions energy: -310.537 where: short stacking energy: -138.403 Base-Backbone interact. energy: -0.936 local terms energy: -137.074561 where: bonds (distance) C4'-P energy: -20.958 bonds (distance) P-C4' energy: -20.526 flat angles C4'-P-C4' energy: -30.125 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -43.670 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -355.767833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.767833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.841320 (E_RNA) where: Base-Base interactions energy: -236.043 where: short stacking energy: -103.742 Base-Backbone interact. energy: -0.204 local terms energy: -119.593691 where: bonds (distance) C4'-P energy: -21.310 bonds (distance) P-C4' energy: -29.344 flat angles C4'-P-C4' energy: -26.073 flat angles P-C4'-P energy: -14.117 tors. eta vs tors. theta energy: -28.750 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: 174 Temperature: 1.250000 Total energy: -307.492849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.492849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.613587 (E_RNA) where: Base-Base interactions energy: -210.035 where: short stacking energy: -96.341 Base-Backbone interact. energy: 2.070 local terms energy: -99.648474 where: bonds (distance) C4'-P energy: -17.647 bonds (distance) P-C4' energy: -26.206 flat angles C4'-P-C4' energy: -19.186 flat angles P-C4'-P energy: -16.942 tors. eta vs tors. theta energy: -19.668 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: 4 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -289.078637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.078637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.344624 (E_RNA) where: Base-Base interactions energy: -183.320 where: short stacking energy: -83.543 Base-Backbone interact. energy: -1.294 local terms energy: -104.731070 where: bonds (distance) C4'-P energy: -22.370 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -25.331 flat angles P-C4'-P energy: -16.640 tors. eta vs tors. theta energy: -15.515 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: 2 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -261.427553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.427553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.557287 (E_RNA) where: Base-Base interactions energy: -159.206 where: short stacking energy: -66.933 Base-Backbone interact. energy: -0.287 local terms energy: -102.064572 where: bonds (distance) C4'-P energy: -22.404 bonds (distance) P-C4' energy: -25.678 flat angles C4'-P-C4' energy: -23.307 flat angles P-C4'-P energy: -19.318 tors. eta vs tors. theta energy: -11.358 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -493.455822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.455822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.510106 (E_RNA) where: Base-Base interactions energy: -338.642 where: short stacking energy: -163.407 Base-Backbone interact. energy: -0.027 local terms energy: -154.841307 where: bonds (distance) C4'-P energy: -27.331 bonds (distance) P-C4' energy: -24.993 flat angles C4'-P-C4' energy: -30.617 flat angles P-C4'-P energy: -25.260 tors. eta vs tors. theta energy: -46.640 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: 175 Temperature: 0.950000 Total energy: -489.249724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.249724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.249724 (E_RNA) where: Base-Base interactions energy: -333.958 where: short stacking energy: -152.496 Base-Backbone interact. energy: -0.254 local terms energy: -155.037536 where: bonds (distance) C4'-P energy: -28.380 bonds (distance) P-C4' energy: -26.690 flat angles C4'-P-C4' energy: -32.540 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -44.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -483.368937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.368937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.556286 (E_RNA) where: Base-Base interactions energy: -331.270 where: short stacking energy: -157.124 Base-Backbone interact. energy: -0.064 local terms energy: -152.221791 where: bonds (distance) C4'-P energy: -28.809 bonds (distance) P-C4' energy: -23.372 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -46.800 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -473.421377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.421377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.543963 (E_RNA) where: Base-Base interactions energy: -318.614 where: short stacking energy: -146.492 Base-Backbone interact. energy: -0.005 local terms energy: -154.925126 where: bonds (distance) C4'-P energy: -28.319 bonds (distance) P-C4' energy: -25.586 flat angles C4'-P-C4' energy: -30.534 flat angles P-C4'-P energy: -23.888 tors. eta vs tors. theta energy: -46.598 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: 6 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -468.563871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.563871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.833192 (E_RNA) where: Base-Base interactions energy: -324.800 where: short stacking energy: -154.207 Base-Backbone interact. energy: -0.073 local terms energy: -143.959727 where: bonds (distance) C4'-P energy: -20.471 bonds (distance) P-C4' energy: -23.887 flat angles C4'-P-C4' energy: -32.798 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -45.425 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -402.047037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.047037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.208175 (E_RNA) where: Base-Base interactions energy: -279.116 where: short stacking energy: -105.416 Base-Backbone interact. energy: -0.629 local terms energy: -122.463006 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -19.941 flat angles C4'-P-C4' energy: -30.642 flat angles P-C4'-P energy: -16.456 tors. eta vs tors. theta energy: -32.126 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: 8 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -333.738313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.738313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.821269 (E_RNA) where: Base-Base interactions energy: -225.991 where: short stacking energy: -94.383 Base-Backbone interact. energy: 1.434 local terms energy: -109.263870 where: bonds (distance) C4'-P energy: -23.686 bonds (distance) P-C4' energy: -32.321 flat angles C4'-P-C4' energy: -24.000 flat angles P-C4'-P energy: -12.405 tors. eta vs tors. theta energy: -16.852 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -366.639225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.639225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.714987 (E_RNA) where: Base-Base interactions energy: -247.652 where: short stacking energy: -111.581 Base-Backbone interact. energy: 2.130 local terms energy: -121.192595 where: bonds (distance) C4'-P energy: -24.118 bonds (distance) P-C4' energy: -27.220 flat angles C4'-P-C4' energy: -23.273 flat angles P-C4'-P energy: -16.188 tors. eta vs tors. theta energy: -30.394 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -329.417830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.417830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.436307 (E_RNA) where: Base-Base interactions energy: -218.025 where: short stacking energy: -94.003 Base-Backbone interact. energy: -0.049 local terms energy: -111.362372 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -22.217 flat angles C4'-P-C4' energy: -28.202 flat angles P-C4'-P energy: -13.993 tors. eta vs tors. theta energy: -25.080 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: 2 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -304.277110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.277110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.440451 (E_RNA) where: Base-Base interactions energy: -208.451 where: short stacking energy: -90.743 Base-Backbone interact. energy: 2.300 local terms energy: -98.288997 where: bonds (distance) C4'-P energy: -12.965 bonds (distance) P-C4' energy: -22.758 flat angles C4'-P-C4' energy: -24.737 flat angles P-C4'-P energy: -18.563 tors. eta vs tors. theta energy: -19.266 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: 5 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -492.113732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.113732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.200468 (E_RNA) where: Base-Base interactions energy: -337.098 where: short stacking energy: -154.137 Base-Backbone interact. energy: -0.032 local terms energy: -155.070137 where: bonds (distance) C4'-P energy: -27.850 bonds (distance) P-C4' energy: -23.590 flat angles C4'-P-C4' energy: -32.901 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -47.882 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: 176 Temperature: 0.950000 Total energy: -490.032329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.032329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.107064 (E_RNA) where: Base-Base interactions energy: -336.703 where: short stacking energy: -160.996 Base-Backbone interact. energy: -0.238 local terms energy: -153.165844 where: bonds (distance) C4'-P energy: -26.861 bonds (distance) P-C4' energy: -27.159 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -21.175 tors. eta vs tors. theta energy: -47.049 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: 176 Temperature: 1.000000 Total energy: -469.057143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.057143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.158454 (E_RNA) where: Base-Base interactions energy: -321.666 where: short stacking energy: -147.540 Base-Backbone interact. energy: -0.063 local terms energy: -147.428883 where: bonds (distance) C4'-P energy: -23.928 bonds (distance) P-C4' energy: -22.611 flat angles C4'-P-C4' energy: -30.430 flat angles P-C4'-P energy: -24.515 tors. eta vs tors. theta energy: -45.945 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -478.362653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.362653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.469530 (E_RNA) where: Base-Base interactions energy: -339.215 where: short stacking energy: -162.602 Base-Backbone interact. energy: -0.434 local terms energy: -138.820753 where: bonds (distance) C4'-P energy: -20.307 bonds (distance) P-C4' energy: -26.903 flat angles C4'-P-C4' energy: -24.408 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -45.713 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: 6 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -473.478386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.478386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.689681 (E_RNA) where: Base-Base interactions energy: -328.327 where: short stacking energy: -153.757 Base-Backbone interact. energy: -0.191 local terms energy: -145.171628 where: bonds (distance) C4'-P energy: -25.624 bonds (distance) P-C4' energy: -24.295 flat angles C4'-P-C4' energy: -29.582 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: -45.882 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: 176 Temperature: 1.150000 Total energy: -404.688085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.688085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.897842 (E_RNA) where: Base-Base interactions energy: -273.517 where: short stacking energy: -128.655 Base-Backbone interact. energy: -0.014 local terms energy: -131.367165 where: bonds (distance) C4'-P energy: -25.161 bonds (distance) P-C4' energy: -24.398 flat angles C4'-P-C4' energy: -22.019 flat angles P-C4'-P energy: -19.916 tors. eta vs tors. theta energy: -39.873 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -380.196397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.196397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.438712 (E_RNA) where: Base-Base interactions energy: -254.022 where: short stacking energy: -114.015 Base-Backbone interact. energy: -0.180 local terms energy: -126.236516 where: bonds (distance) C4'-P energy: -28.796 bonds (distance) P-C4' energy: -26.036 flat angles C4'-P-C4' energy: -28.064 flat angles P-C4'-P energy: -18.779 tors. eta vs tors. theta energy: -24.561 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -319.038565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.038565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.355354 (E_RNA) where: Base-Base interactions energy: -218.903 where: short stacking energy: -102.536 Base-Backbone interact. energy: 0.854 local terms energy: -101.306615 where: bonds (distance) C4'-P energy: -23.302 bonds (distance) P-C4' energy: -22.533 flat angles C4'-P-C4' energy: -17.703 flat angles P-C4'-P energy: -17.907 tors. eta vs tors. theta energy: -19.862 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -321.862613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.862613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.021002 (E_RNA) where: Base-Base interactions energy: -216.057 where: short stacking energy: -97.256 Base-Backbone interact. energy: 0.895 local terms energy: -106.859500 where: bonds (distance) C4'-P energy: -28.596 bonds (distance) P-C4' energy: -25.953 flat angles C4'-P-C4' energy: -21.935 flat angles P-C4'-P energy: -9.711 tors. eta vs tors. theta energy: -20.665 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: 2 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -325.802410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.802410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.920706 (E_RNA) where: Base-Base interactions energy: -232.587 where: short stacking energy: -107.253 Base-Backbone interact. energy: -0.048 local terms energy: -93.285285 where: bonds (distance) C4'-P energy: -24.593 bonds (distance) P-C4' energy: -14.815 flat angles C4'-P-C4' energy: -22.862 flat angles P-C4'-P energy: -9.721 tors. eta vs tors. theta energy: -21.294 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -496.658686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.658686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.658686 (E_RNA) where: Base-Base interactions energy: -338.565 where: short stacking energy: -153.991 Base-Backbone interact. energy: -1.344 local terms energy: -156.750364 where: bonds (distance) C4'-P energy: -27.525 bonds (distance) P-C4' energy: -30.057 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -22.539 tors. eta vs tors. theta energy: -46.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -473.386380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.386380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.448110 (E_RNA) where: Base-Base interactions energy: -324.093 where: short stacking energy: -141.047 Base-Backbone interact. energy: -0.914 local terms energy: -148.440860 where: bonds (distance) C4'-P energy: -24.279 bonds (distance) P-C4' energy: -30.052 flat angles C4'-P-C4' energy: -29.350 flat angles P-C4'-P energy: -24.575 tors. eta vs tors. theta energy: -40.185 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: 9 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -478.736659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.736659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.736659 (E_RNA) where: Base-Base interactions energy: -330.408 where: short stacking energy: -154.384 Base-Backbone interact. energy: -0.366 local terms energy: -147.962768 where: bonds (distance) C4'-P energy: -24.168 bonds (distance) P-C4' energy: -29.584 flat angles C4'-P-C4' energy: -30.847 flat angles P-C4'-P energy: -16.965 tors. eta vs tors. theta energy: -46.399 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: 4, replica: 7 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -458.250854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.250854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.250854 (E_RNA) where: Base-Base interactions energy: -314.626 where: short stacking energy: -144.753 Base-Backbone interact. energy: 2.867 local terms energy: -146.491407 where: bonds (distance) C4'-P energy: -29.517 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -29.219 flat angles P-C4'-P energy: -22.011 tors. eta vs tors. theta energy: -40.067 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: 5, replica: 6 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -403.429311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.429311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.464775 (E_RNA) where: Base-Base interactions energy: -280.219 where: short stacking energy: -121.119 Base-Backbone interact. energy: 0.337 local terms energy: -123.583247 where: bonds (distance) C4'-P energy: -27.393 bonds (distance) P-C4' energy: -20.165 flat angles C4'-P-C4' energy: -30.012 flat angles P-C4'-P energy: -14.845 tors. eta vs tors. theta energy: -31.168 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: 10 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -428.392020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.392020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.552516 (E_RNA) where: Base-Base interactions energy: -291.385 where: short stacking energy: -143.859 Base-Backbone interact. energy: -0.366 local terms energy: -136.801724 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -26.111 flat angles C4'-P-C4' energy: -25.705 flat angles P-C4'-P energy: -17.955 tors. eta vs tors. theta energy: -40.696 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: 177 Temperature: 1.200000 Total energy: -361.820590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.820590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.849445 (E_RNA) where: Base-Base interactions energy: -237.792 where: short stacking energy: -105.650 Base-Backbone interact. energy: 0.137 local terms energy: -124.194569 where: bonds (distance) C4'-P energy: -20.209 bonds (distance) P-C4' energy: -24.770 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -15.851 tors. eta vs tors. theta energy: -34.045 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: 4 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -342.669178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.669178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.861011 (E_RNA) where: Base-Base interactions energy: -226.940 where: short stacking energy: -111.077 Base-Backbone interact. energy: -1.468 local terms energy: -114.453116 where: bonds (distance) C4'-P energy: -23.053 bonds (distance) P-C4' energy: -24.843 flat angles C4'-P-C4' energy: -20.405 flat angles P-C4'-P energy: -21.496 tors. eta vs tors. theta energy: -24.655 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: 8 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -322.952005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.952005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.031234 (E_RNA) where: Base-Base interactions energy: -222.172 where: short stacking energy: -107.340 Base-Backbone interact. energy: -0.549 local terms energy: -100.310587 where: bonds (distance) C4'-P energy: -12.608 bonds (distance) P-C4' energy: -25.272 flat angles C4'-P-C4' energy: -27.098 flat angles P-C4'-P energy: -15.523 tors. eta vs tors. theta energy: -19.810 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -321.542145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.542145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.573066 (E_RNA) where: Base-Base interactions energy: -220.251 where: short stacking energy: -99.687 Base-Backbone interact. energy: -0.219 local terms energy: -101.102497 where: bonds (distance) C4'-P energy: -20.191 bonds (distance) P-C4' energy: -25.989 flat angles C4'-P-C4' energy: -26.031 flat angles P-C4'-P energy: -5.762 tors. eta vs tors. theta energy: -23.130 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -495.631700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.631700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.631700 (E_RNA) where: Base-Base interactions energy: -345.801 where: short stacking energy: -155.462 Base-Backbone interact. energy: -0.010 local terms energy: -149.820934 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -26.218 flat angles C4'-P-C4' energy: -29.221 flat angles P-C4'-P energy: -24.511 tors. eta vs tors. theta energy: -44.905 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: 2, replica: 5 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -483.809101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.809101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.983562 (E_RNA) where: Base-Base interactions energy: -331.456 where: short stacking energy: -149.527 Base-Backbone interact. energy: -0.062 local terms energy: -152.466092 where: bonds (distance) C4'-P energy: -25.144 bonds (distance) P-C4' energy: -31.158 flat angles C4'-P-C4' energy: -30.336 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -43.695 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -474.744880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.744880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.814083 (E_RNA) where: Base-Base interactions energy: -330.972 where: short stacking energy: -154.461 Base-Backbone interact. energy: -0.836 local terms energy: -143.005555 where: bonds (distance) C4'-P energy: -25.488 bonds (distance) P-C4' energy: -23.590 flat angles C4'-P-C4' energy: -26.623 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -45.371 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: 7 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -455.268310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.268310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.388000 (E_RNA) where: Base-Base interactions energy: -317.688 where: short stacking energy: -140.992 Base-Backbone interact. energy: -0.024 local terms energy: -137.676385 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -23.334 flat angles C4'-P-C4' energy: -28.417 flat angles P-C4'-P energy: -17.993 tors. eta vs tors. theta energy: -40.568 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: 178 Temperature: 1.100000 Total energy: -437.418948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.418948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.961288 (E_RNA) where: Base-Base interactions energy: -302.953 where: short stacking energy: -144.152 Base-Backbone interact. energy: -0.022 local terms energy: -134.986182 where: bonds (distance) C4'-P energy: -18.022 bonds (distance) P-C4' energy: -26.732 flat angles C4'-P-C4' energy: -28.053 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -43.052 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -406.081122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.081122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.099399 (E_RNA) where: Base-Base interactions energy: -274.745 where: short stacking energy: -128.132 Base-Backbone interact. energy: -0.330 local terms energy: -131.024444 where: bonds (distance) C4'-P energy: -21.000 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -25.705 flat angles P-C4'-P energy: -20.471 tors. eta vs tors. theta energy: -35.822 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -326.462091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.462091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.539259 (E_RNA) where: Base-Base interactions energy: -214.152 where: short stacking energy: -105.076 Base-Backbone interact. energy: -0.184 local terms energy: -112.203684 where: bonds (distance) C4'-P energy: -23.280 bonds (distance) P-C4' energy: -25.001 flat angles C4'-P-C4' energy: -22.705 flat angles P-C4'-P energy: -18.610 tors. eta vs tors. theta energy: -22.607 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -338.660714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.660714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.806196 (E_RNA) where: Base-Base interactions energy: -222.120 where: short stacking energy: -109.951 Base-Backbone interact. energy: -0.223 local terms energy: -116.462936 where: bonds (distance) C4'-P energy: -21.255 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -25.234 flat angles P-C4'-P energy: -15.964 tors. eta vs tors. theta energy: -28.165 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: 8 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -306.405608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.405608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.587429 (E_RNA) where: Base-Base interactions energy: -207.131 where: short stacking energy: -94.144 Base-Backbone interact. energy: -0.230 local terms energy: -99.226193 where: bonds (distance) C4'-P energy: -17.631 bonds (distance) P-C4' energy: -26.683 flat angles C4'-P-C4' energy: -18.923 flat angles P-C4'-P energy: -16.969 tors. eta vs tors. theta energy: -19.020 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: 10, replica: 2 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -303.514234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.514234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.074427 (E_RNA) where: Base-Base interactions energy: -200.812 where: short stacking energy: -94.354 Base-Backbone interact. energy: -0.523 local terms energy: -102.739156 where: bonds (distance) C4'-P energy: -20.945 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -25.380 flat angles P-C4'-P energy: -5.017 tors. eta vs tors. theta energy: -25.327 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: 1, replica: 3 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -495.168039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.168039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.235626 (E_RNA) where: Base-Base interactions energy: -345.425 where: short stacking energy: -158.342 Base-Backbone interact. energy: -0.329 local terms energy: -149.481535 where: bonds (distance) C4'-P energy: -26.626 bonds (distance) P-C4' energy: -19.508 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -47.874 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: 9 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -480.091190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.091190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.098873 (E_RNA) where: Base-Base interactions energy: -329.081 where: short stacking energy: -152.397 Base-Backbone interact. energy: -0.028 local terms energy: -150.990518 where: bonds (distance) C4'-P energy: -25.814 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: -43.037 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -475.762446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.762446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.809298 (E_RNA) where: Base-Base interactions energy: -321.895 where: short stacking energy: -136.700 Base-Backbone interact. energy: -0.001 local terms energy: -153.913856 where: bonds (distance) C4'-P energy: -29.843 bonds (distance) P-C4' energy: -26.590 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -20.135 tors. eta vs tors. theta energy: -46.123 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: 7 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -460.056644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.056644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.111823 (E_RNA) where: Base-Base interactions energy: -319.555 where: short stacking energy: -138.720 Base-Backbone interact. energy: -0.047 local terms energy: -140.510460 where: bonds (distance) C4'-P energy: -25.789 bonds (distance) P-C4' energy: -17.518 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -19.473 tors. eta vs tors. theta energy: -45.306 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: 179 Temperature: 1.100000 Total energy: -453.369215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.369215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.454992 (E_RNA) where: Base-Base interactions energy: -310.645 where: short stacking energy: -145.716 Base-Backbone interact. energy: -0.177 local terms energy: -142.632762 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -29.584 flat angles C4'-P-C4' energy: -27.407 flat angles P-C4'-P energy: -20.071 tors. eta vs tors. theta energy: -41.823 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: 6 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -421.370064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.370064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.421099 (E_RNA) where: Base-Base interactions energy: -289.379 where: short stacking energy: -134.653 Base-Backbone interact. energy: -1.260 local terms energy: -130.782480 where: bonds (distance) C4'-P energy: -26.816 bonds (distance) P-C4' energy: -22.180 flat angles C4'-P-C4' energy: -24.210 flat angles P-C4'-P energy: -19.266 tors. eta vs tors. theta energy: -38.310 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -339.311087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.311087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.334992 (E_RNA) where: Base-Base interactions energy: -225.545 where: short stacking energy: -98.672 Base-Backbone interact. energy: 0.452 local terms energy: -114.241627 where: bonds (distance) C4'-P energy: -26.170 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -25.032 flat angles P-C4'-P energy: -12.029 tors. eta vs tors. theta energy: -23.988 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -387.489343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.489343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.489343 (E_RNA) where: Base-Base interactions energy: -260.647 where: short stacking energy: -108.476 Base-Backbone interact. energy: -0.296 local terms energy: -126.545941 where: bonds (distance) C4'-P energy: -27.345 bonds (distance) P-C4' energy: -27.865 flat angles C4'-P-C4' energy: -23.371 flat angles P-C4'-P energy: -20.333 tors. eta vs tors. theta energy: -27.633 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: 9, replica: 8 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -308.645526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.645526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.771165 (E_RNA) where: Base-Base interactions energy: -207.092 where: short stacking energy: -91.449 Base-Backbone interact. energy: -1.226 local terms energy: -100.452883 where: bonds (distance) C4'-P energy: -21.166 bonds (distance) P-C4' energy: -20.449 flat angles C4'-P-C4' energy: -29.015 flat angles P-C4'-P energy: -12.271 tors. eta vs tors. theta energy: -17.552 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: 10, replica: 2 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -307.530394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.530394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.786426 (E_RNA) where: Base-Base interactions energy: -189.102 where: short stacking energy: -91.635 Base-Backbone interact. energy: -0.449 local terms energy: -118.234935 where: bonds (distance) C4'-P energy: -27.849 bonds (distance) P-C4' energy: -26.019 flat angles C4'-P-C4' energy: -25.054 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -18.820 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -481.903820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.903820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.126591 (E_RNA) where: Base-Base interactions energy: -328.252 where: short stacking energy: -147.693 Base-Backbone interact. energy: -0.207 local terms energy: -153.667597 where: bonds (distance) C4'-P energy: -26.477 bonds (distance) P-C4' energy: -29.536 flat angles C4'-P-C4' energy: -30.288 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -45.050 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: 3 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -488.481667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.481667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.636350 (E_RNA) where: Base-Base interactions energy: -336.992 where: short stacking energy: -156.592 Base-Backbone interact. energy: -0.044 local terms energy: -151.600797 where: bonds (distance) C4'-P energy: -23.760 bonds (distance) P-C4' energy: -31.437 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -20.149 tors. eta vs tors. theta energy: -45.167 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: 5 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -470.514722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.514722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.544461 (E_RNA) where: Base-Base interactions energy: -321.480 where: short stacking energy: -149.390 Base-Backbone interact. energy: -0.001 local terms energy: -149.063550 where: bonds (distance) C4'-P energy: -30.511 bonds (distance) P-C4' energy: -24.023 flat angles C4'-P-C4' energy: -28.058 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -44.250 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -461.324320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.324320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.324741 (E_RNA) where: Base-Base interactions energy: -319.336 where: short stacking energy: -144.083 Base-Backbone interact. energy: -0.025 local terms energy: -141.963455 where: bonds (distance) C4'-P energy: -25.621 bonds (distance) P-C4' energy: -23.322 flat angles C4'-P-C4' energy: -29.608 flat angles P-C4'-P energy: -19.893 tors. eta vs tors. theta energy: -43.520 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: 5, replica: 10 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -441.827327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.827327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.827950 (E_RNA) where: Base-Base interactions energy: -302.005 where: short stacking energy: -131.860 Base-Backbone interact. energy: -0.943 local terms energy: -138.879506 where: bonds (distance) C4'-P energy: -17.363 bonds (distance) P-C4' energy: -28.105 flat angles C4'-P-C4' energy: -33.536 flat angles P-C4'-P energy: -15.442 tors. eta vs tors. theta energy: -44.433 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -409.630937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.630937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.671453 (E_RNA) where: Base-Base interactions energy: -272.496 where: short stacking energy: -117.976 Base-Backbone interact. energy: 0.123 local terms energy: -137.298956 where: bonds (distance) C4'-P energy: -22.332 bonds (distance) P-C4' energy: -28.216 flat angles C4'-P-C4' energy: -28.387 flat angles P-C4'-P energy: -20.308 tors. eta vs tors. theta energy: -38.055 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -396.592660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.592660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.638746 (E_RNA) where: Base-Base interactions energy: -269.381 where: short stacking energy: -117.657 Base-Backbone interact. energy: -0.605 local terms energy: -126.652244 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -22.329 flat angles C4'-P-C4' energy: -26.554 flat angles P-C4'-P energy: -22.044 tors. eta vs tors. theta energy: -34.046 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -327.267533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.267533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.457618 (E_RNA) where: Base-Base interactions energy: -211.793 where: short stacking energy: -94.484 Base-Backbone interact. energy: -0.241 local terms energy: -115.423753 where: bonds (distance) C4'-P energy: -26.419 bonds (distance) P-C4' energy: -25.254 flat angles C4'-P-C4' energy: -23.669 flat angles P-C4'-P energy: -16.595 tors. eta vs tors. theta energy: -23.487 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: 2 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -289.732500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.732500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.831624 (E_RNA) where: Base-Base interactions energy: -194.279 where: short stacking energy: -87.256 Base-Backbone interact. energy: -0.619 local terms energy: -94.934017 where: bonds (distance) C4'-P energy: -17.575 bonds (distance) P-C4' energy: -25.081 flat angles C4'-P-C4' energy: -22.220 flat angles P-C4'-P energy: -10.194 tors. eta vs tors. theta energy: -19.864 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -275.128095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.128095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.209544 (E_RNA) where: Base-Base interactions energy: -187.699 where: short stacking energy: -86.377 Base-Backbone interact. energy: 0.748 local terms energy: -88.258783 where: bonds (distance) C4'-P energy: -13.329 bonds (distance) P-C4' energy: -22.927 flat angles C4'-P-C4' energy: -25.385 flat angles P-C4'-P energy: -13.566 tors. eta vs tors. theta energy: -13.051 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: 9 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -490.906932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.906932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.966946 (E_RNA) where: Base-Base interactions energy: -333.085 where: short stacking energy: -153.724 Base-Backbone interact. energy: -0.394 local terms energy: -157.487763 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -30.813 flat angles C4'-P-C4' energy: -32.854 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -44.900 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -480.296128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.296128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.303114 (E_RNA) where: Base-Base interactions energy: -332.082 where: short stacking energy: -152.315 Base-Backbone interact. energy: -0.235 local terms energy: -147.986773 where: bonds (distance) C4'-P energy: -21.572 bonds (distance) P-C4' energy: -25.967 flat angles C4'-P-C4' energy: -31.008 flat angles P-C4'-P energy: -21.340 tors. eta vs tors. theta energy: -48.099 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: 5 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -464.550332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.550332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.648798 (E_RNA) where: Base-Base interactions energy: -323.139 where: short stacking energy: -138.906 Base-Backbone interact. energy: -0.198 local terms energy: -141.311465 where: bonds (distance) C4'-P energy: -20.312 bonds (distance) P-C4' energy: -25.192 flat angles C4'-P-C4' energy: -30.678 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -42.138 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -460.053640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.053640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.093547 (E_RNA) where: Base-Base interactions energy: -310.300 where: short stacking energy: -146.966 Base-Backbone interact. energy: -0.008 local terms energy: -149.785820 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -28.812 flat angles C4'-P-C4' energy: -30.762 flat angles P-C4'-P energy: -18.494 tors. eta vs tors. theta energy: -43.815 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: 10 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -464.927915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.927915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.959672 (E_RNA) where: Base-Base interactions energy: -327.550 where: short stacking energy: -146.430 Base-Backbone interact. energy: -0.320 local terms energy: -137.089052 where: bonds (distance) C4'-P energy: -24.629 bonds (distance) P-C4' energy: -22.548 flat angles C4'-P-C4' energy: -32.091 flat angles P-C4'-P energy: -14.575 tors. eta vs tors. theta energy: -43.246 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: 4 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -426.890804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.890804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.945710 (E_RNA) where: Base-Base interactions energy: -293.321 where: short stacking energy: -137.400 Base-Backbone interact. energy: 0.099 local terms energy: -133.723815 where: bonds (distance) C4'-P energy: -23.057 bonds (distance) P-C4' energy: -24.111 flat angles C4'-P-C4' energy: -25.334 flat angles P-C4'-P energy: -19.129 tors. eta vs tors. theta energy: -42.093 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: 6 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -408.321500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.321500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.369636 (E_RNA) where: Base-Base interactions energy: -273.702 where: short stacking energy: -124.978 Base-Backbone interact. energy: -0.651 local terms energy: -134.016616 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -17.677 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: -38.346 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -296.034334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.034334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.235853 (E_RNA) where: Base-Base interactions energy: -190.171 where: short stacking energy: -91.810 Base-Backbone interact. energy: -0.016 local terms energy: -106.049456 where: bonds (distance) C4'-P energy: -22.744 bonds (distance) P-C4' energy: -21.684 flat angles C4'-P-C4' energy: -22.246 flat angles P-C4'-P energy: -20.504 tors. eta vs tors. theta energy: -18.871 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -301.913500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.913500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.159551 (E_RNA) where: Base-Base interactions energy: -197.493 where: short stacking energy: -90.441 Base-Backbone interact. energy: -0.227 local terms energy: -104.439151 where: bonds (distance) C4'-P energy: -24.125 bonds (distance) P-C4' energy: -19.622 flat angles C4'-P-C4' energy: -28.395 flat angles P-C4'-P energy: -10.972 tors. eta vs tors. theta energy: -21.326 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: 10, replica: 8 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -318.036299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.036299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.128520 (E_RNA) where: Base-Base interactions energy: -205.900 where: short stacking energy: -91.476 Base-Backbone interact. energy: 0.397 local terms energy: -112.625618 where: bonds (distance) C4'-P energy: -24.282 bonds (distance) P-C4' energy: -23.046 flat angles C4'-P-C4' energy: -27.168 flat angles P-C4'-P energy: -17.903 tors. eta vs tors. theta energy: -20.227 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -498.312657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.312657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.325078 (E_RNA) where: Base-Base interactions energy: -341.401 where: short stacking energy: -154.927 Base-Backbone interact. energy: -0.047 local terms energy: -156.877497 where: bonds (distance) C4'-P energy: -25.935 bonds (distance) P-C4' energy: -27.658 flat angles C4'-P-C4' energy: -31.644 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -48.038 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -472.741587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.741587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.776768 (E_RNA) where: Base-Base interactions energy: -326.298 where: short stacking energy: -147.673 Base-Backbone interact. energy: -0.427 local terms energy: -146.051791 where: bonds (distance) C4'-P energy: -31.494 bonds (distance) P-C4' energy: -21.924 flat angles C4'-P-C4' energy: -26.148 flat angles P-C4'-P energy: -25.128 tors. eta vs tors. theta energy: -41.357 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: 5 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -474.662562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.662562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.766573 (E_RNA) where: Base-Base interactions energy: -327.111 where: short stacking energy: -148.891 Base-Backbone interact. energy: -0.278 local terms energy: -147.377020 where: bonds (distance) C4'-P energy: -25.629 bonds (distance) P-C4' energy: -23.334 flat angles C4'-P-C4' energy: -31.409 flat angles P-C4'-P energy: -22.767 tors. eta vs tors. theta energy: -44.239 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: 182 Temperature: 1.050000 Total energy: -432.564298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.564298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.598301 (E_RNA) where: Base-Base interactions energy: -297.370 where: short stacking energy: -127.126 Base-Backbone interact. energy: -0.461 local terms energy: -134.767343 where: bonds (distance) C4'-P energy: -26.001 bonds (distance) P-C4' energy: -21.929 flat angles C4'-P-C4' energy: -30.693 flat angles P-C4'-P energy: -18.396 tors. eta vs tors. theta energy: -37.748 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: 182 Temperature: 1.100000 Total energy: -456.600535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.600535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.660168 (E_RNA) where: Base-Base interactions energy: -315.255 where: short stacking energy: -144.355 Base-Backbone interact. energy: -0.020 local terms energy: -141.385310 where: bonds (distance) C4'-P energy: -23.417 bonds (distance) P-C4' energy: -25.665 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -16.982 tors. eta vs tors. theta energy: -44.151 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: 4 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -404.614132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.614132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.966866 (E_RNA) where: Base-Base interactions energy: -278.293 where: short stacking energy: -126.774 Base-Backbone interact. energy: -1.083 local terms energy: -125.591535 where: bonds (distance) C4'-P energy: -21.872 bonds (distance) P-C4' energy: -23.647 flat angles C4'-P-C4' energy: -28.962 flat angles P-C4'-P energy: -16.801 tors. eta vs tors. theta energy: -34.309 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: 7, replica: 6 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -400.295731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.295731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.646110 (E_RNA) where: Base-Base interactions energy: -276.180 where: short stacking energy: -124.786 Base-Backbone interact. energy: 0.016 local terms energy: -124.482183 where: bonds (distance) C4'-P energy: -17.333 bonds (distance) P-C4' energy: -26.595 flat angles C4'-P-C4' energy: -27.713 flat angles P-C4'-P energy: -17.040 tors. eta vs tors. theta energy: -35.800 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -294.716924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.716924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.981246 (E_RNA) where: Base-Base interactions energy: -183.937 where: short stacking energy: -85.688 Base-Backbone interact. energy: 0.106 local terms energy: -111.150484 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -26.334 flat angles C4'-P-C4' energy: -27.225 flat angles P-C4'-P energy: -12.068 tors. eta vs tors. theta energy: -19.911 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: 8 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -338.195527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.195527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.246564 (E_RNA) where: Base-Base interactions energy: -221.576 where: short stacking energy: -105.175 Base-Backbone interact. energy: -0.337 local terms energy: -116.333548 where: bonds (distance) C4'-P energy: -25.194 bonds (distance) P-C4' energy: -20.280 flat angles C4'-P-C4' energy: -26.013 flat angles P-C4'-P energy: -15.730 tors. eta vs tors. theta energy: -29.118 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -267.277155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.277155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.691039 (E_RNA) where: Base-Base interactions energy: -175.542 where: short stacking energy: -82.420 Base-Backbone interact. energy: -0.454 local terms energy: -91.695042 where: bonds (distance) C4'-P energy: -25.902 bonds (distance) P-C4' energy: -12.232 flat angles C4'-P-C4' energy: -16.918 flat angles P-C4'-P energy: -16.651 tors. eta vs tors. theta energy: -19.992 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: 3 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -494.844399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.844399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.844399 (E_RNA) where: Base-Base interactions energy: -336.230 where: short stacking energy: -161.769 Base-Backbone interact. energy: -0.128 local terms energy: -158.486651 where: bonds (distance) C4'-P energy: -21.638 bonds (distance) P-C4' energy: -29.062 flat angles C4'-P-C4' energy: -33.386 flat angles P-C4'-P energy: -26.131 tors. eta vs tors. theta energy: -48.268 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: 9 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -474.893492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.893492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.942136 (E_RNA) where: Base-Base interactions energy: -318.476 where: short stacking energy: -148.114 Base-Backbone interact. energy: -0.006 local terms energy: -156.460045 where: bonds (distance) C4'-P energy: -31.822 bonds (distance) P-C4' energy: -30.980 flat angles C4'-P-C4' energy: -28.556 flat angles P-C4'-P energy: -22.824 tors. eta vs tors. theta energy: -42.278 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: 183 Temperature: 1.000000 Total energy: -467.096540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.096540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.161134 (E_RNA) where: Base-Base interactions energy: -320.248 where: short stacking energy: -150.111 Base-Backbone interact. energy: -0.132 local terms energy: -146.781143 where: bonds (distance) C4'-P energy: -27.952 bonds (distance) P-C4' energy: -30.097 flat angles C4'-P-C4' energy: -28.587 flat angles P-C4'-P energy: -18.471 tors. eta vs tors. theta energy: -41.675 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -461.425280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.425280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.564282 (E_RNA) where: Base-Base interactions energy: -318.394 where: short stacking energy: -144.651 Base-Backbone interact. energy: -0.008 local terms energy: -143.162686 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -28.013 flat angles C4'-P-C4' energy: -25.606 flat angles P-C4'-P energy: -19.106 tors. eta vs tors. theta energy: -43.425 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: 7 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -448.840439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.840439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.984300 (E_RNA) where: Base-Base interactions energy: -314.899 where: short stacking energy: -141.231 Base-Backbone interact. energy: 1.074 local terms energy: -135.158952 where: bonds (distance) C4'-P energy: -20.126 bonds (distance) P-C4' energy: -22.704 flat angles C4'-P-C4' energy: -28.418 flat angles P-C4'-P energy: -23.564 tors. eta vs tors. theta energy: -40.347 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -400.213236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.213236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.270648 (E_RNA) where: Base-Base interactions energy: -266.308 where: short stacking energy: -119.192 Base-Backbone interact. energy: -0.175 local terms energy: -133.787642 where: bonds (distance) C4'-P energy: -29.598 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -26.396 flat angles P-C4'-P energy: -19.730 tors. eta vs tors. theta energy: -33.485 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -394.535540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.535540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.549507 (E_RNA) where: Base-Base interactions energy: -268.579 where: short stacking energy: -122.519 Base-Backbone interact. energy: -0.556 local terms energy: -125.415292 where: bonds (distance) C4'-P energy: -23.098 bonds (distance) P-C4' energy: -24.236 flat angles C4'-P-C4' energy: -26.528 flat angles P-C4'-P energy: -17.017 tors. eta vs tors. theta energy: -34.537 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -325.598022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.598022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.837193 (E_RNA) where: Base-Base interactions energy: -212.004 where: short stacking energy: -97.570 Base-Backbone interact. energy: 0.213 local terms energy: -114.046133 where: bonds (distance) C4'-P energy: -24.585 bonds (distance) P-C4' energy: -27.631 flat angles C4'-P-C4' energy: -28.589 flat angles P-C4'-P energy: -10.400 tors. eta vs tors. theta energy: -22.841 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: 183 Temperature: 1.300000 Total energy: -304.508607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.508607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.671020 (E_RNA) where: Base-Base interactions energy: -197.309 where: short stacking energy: -93.571 Base-Backbone interact. energy: -0.381 local terms energy: -106.981011 where: bonds (distance) C4'-P energy: -17.668 bonds (distance) P-C4' energy: -17.788 flat angles C4'-P-C4' energy: -24.597 flat angles P-C4'-P energy: -20.160 tors. eta vs tors. theta energy: -26.768 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: 1 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -284.481986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.481986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.681684 (E_RNA) where: Base-Base interactions energy: -178.017 where: short stacking energy: -78.072 Base-Backbone interact. energy: 0.807 local terms energy: -107.471571 where: bonds (distance) C4'-P energy: -25.077 bonds (distance) P-C4' energy: -28.203 flat angles C4'-P-C4' energy: -22.743 flat angles P-C4'-P energy: -17.875 tors. eta vs tors. theta energy: -13.574 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: 9 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -488.309708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.309708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.326706 (E_RNA) where: Base-Base interactions energy: -337.233 where: short stacking energy: -148.324 Base-Backbone interact. energy: -0.016 local terms energy: -151.077790 where: bonds (distance) C4'-P energy: -28.149 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -29.106 flat angles P-C4'-P energy: -26.575 tors. eta vs tors. theta energy: -43.342 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: 184 Temperature: 0.950000 Total energy: -484.059079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.059079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.274698 (E_RNA) where: Base-Base interactions energy: -327.749 where: short stacking energy: -155.912 Base-Backbone interact. energy: -0.014 local terms energy: -156.511700 where: bonds (distance) C4'-P energy: -25.894 bonds (distance) P-C4' energy: -26.888 flat angles C4'-P-C4' energy: -31.001 flat angles P-C4'-P energy: -26.482 tors. eta vs tors. theta energy: -46.246 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: 184 Temperature: 1.000000 Total energy: -464.454353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.454353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.478442 (E_RNA) where: Base-Base interactions energy: -311.345 where: short stacking energy: -146.791 Base-Backbone interact. energy: -0.025 local terms energy: -153.107721 where: bonds (distance) C4'-P energy: -28.461 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -29.644 flat angles P-C4'-P energy: -20.520 tors. eta vs tors. theta energy: -45.195 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: 5 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -466.908280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.908280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.988235 (E_RNA) where: Base-Base interactions energy: -323.093 where: short stacking energy: -153.857 Base-Backbone interact. energy: 0.201 local terms energy: -144.096191 where: bonds (distance) C4'-P energy: -24.331 bonds (distance) P-C4' energy: -20.126 flat angles C4'-P-C4' energy: -32.184 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: -45.445 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -441.662866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.662866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.703070 (E_RNA) where: Base-Base interactions energy: -293.049 where: short stacking energy: -136.574 Base-Backbone interact. energy: -0.598 local terms energy: -148.056070 where: bonds (distance) C4'-P energy: -26.498 bonds (distance) P-C4' energy: -28.788 flat angles C4'-P-C4' energy: -27.269 flat angles P-C4'-P energy: -22.072 tors. eta vs tors. theta energy: -43.428 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: 184 Temperature: 1.150000 Total energy: -416.395762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.395762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.519095 (E_RNA) where: Base-Base interactions energy: -284.963 where: short stacking energy: -125.640 Base-Backbone interact. energy: -0.916 local terms energy: -130.640345 where: bonds (distance) C4'-P energy: -22.846 bonds (distance) P-C4' energy: -27.029 flat angles C4'-P-C4' energy: -20.086 flat angles P-C4'-P energy: -22.496 tors. eta vs tors. theta energy: -38.184 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: 184 Temperature: 1.200000 Total energy: -395.814738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.814738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.928643 (E_RNA) where: Base-Base interactions energy: -270.120 where: short stacking energy: -132.662 Base-Backbone interact. energy: -0.161 local terms energy: -125.647995 where: bonds (distance) C4'-P energy: -14.931 bonds (distance) P-C4' energy: -29.335 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -15.069 tors. eta vs tors. theta energy: -35.739 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: 8 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -331.571947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.571947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.621509 (E_RNA) where: Base-Base interactions energy: -229.771 where: short stacking energy: -106.992 Base-Backbone interact. energy: -0.996 local terms energy: -100.854212 where: bonds (distance) C4'-P energy: -21.700 bonds (distance) P-C4' energy: -16.910 flat angles C4'-P-C4' energy: -22.843 flat angles P-C4'-P energy: -15.665 tors. eta vs tors. theta energy: -23.737 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -299.398131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.398131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.415358 (E_RNA) where: Base-Base interactions energy: -204.660 where: short stacking energy: -93.574 Base-Backbone interact. energy: -0.253 local terms energy: -94.502470 where: bonds (distance) C4'-P energy: -16.147 bonds (distance) P-C4' energy: -22.089 flat angles C4'-P-C4' energy: -23.188 flat angles P-C4'-P energy: -13.739 tors. eta vs tors. theta energy: -19.340 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: 184 Temperature: 1.350000 Total energy: -274.200314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.200314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.322118 (E_RNA) where: Base-Base interactions energy: -174.948 where: short stacking energy: -76.246 Base-Backbone interact. energy: -0.224 local terms energy: -99.149765 where: bonds (distance) C4'-P energy: -16.744 bonds (distance) P-C4' energy: -25.241 flat angles C4'-P-C4' energy: -25.327 flat angles P-C4'-P energy: -12.693 tors. eta vs tors. theta energy: -19.144 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: 9 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -494.378895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.378895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.411224 (E_RNA) where: Base-Base interactions energy: -331.870 where: short stacking energy: -152.229 Base-Backbone interact. energy: 0.617 local terms energy: -163.158252 where: bonds (distance) C4'-P energy: -28.118 bonds (distance) P-C4' energy: -30.111 flat angles C4'-P-C4' energy: -35.635 flat angles P-C4'-P energy: -21.945 tors. eta vs tors. theta energy: -47.350 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -478.608712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.608712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.608712 (E_RNA) where: Base-Base interactions energy: -327.801 where: short stacking energy: -153.337 Base-Backbone interact. energy: -2.937 local terms energy: -147.870909 where: bonds (distance) C4'-P energy: -21.749 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -29.725 flat angles P-C4'-P energy: -20.415 tors. eta vs tors. theta energy: -48.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -478.190238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.190238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.307575 (E_RNA) where: Base-Base interactions energy: -325.891 where: short stacking energy: -145.363 Base-Backbone interact. energy: -0.302 local terms energy: -152.114753 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -26.797 flat angles C4'-P-C4' energy: -30.772 flat angles P-C4'-P energy: -21.345 tors. eta vs tors. theta energy: -45.742 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: 7 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -469.174771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.174771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.262391 (E_RNA) where: Base-Base interactions energy: -322.219 where: short stacking energy: -141.689 Base-Backbone interact. energy: -0.239 local terms energy: -146.804630 where: bonds (distance) C4'-P energy: -27.484 bonds (distance) P-C4' energy: -27.833 flat angles C4'-P-C4' energy: -29.597 flat angles P-C4'-P energy: -19.340 tors. eta vs tors. theta energy: -42.551 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -450.148707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.148707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.148707 (E_RNA) where: Base-Base interactions energy: -314.208 where: short stacking energy: -140.090 Base-Backbone interact. energy: -0.047 local terms energy: -135.894114 where: bonds (distance) C4'-P energy: -21.081 bonds (distance) P-C4' energy: -22.862 flat angles C4'-P-C4' energy: -31.935 flat angles P-C4'-P energy: -16.113 tors. eta vs tors. theta energy: -43.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -423.623354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.623354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.656877 (E_RNA) where: Base-Base interactions energy: -279.940 where: short stacking energy: -133.806 Base-Backbone interact. energy: 0.801 local terms energy: -144.517541 where: bonds (distance) C4'-P energy: -24.912 bonds (distance) P-C4' energy: -29.620 flat angles C4'-P-C4' energy: -26.720 flat angles P-C4'-P energy: -19.288 tors. eta vs tors. theta energy: -43.977 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: 6 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -389.634325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.634325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.717624 (E_RNA) where: Base-Base interactions energy: -265.174 where: short stacking energy: -118.204 Base-Backbone interact. energy: -0.594 local terms energy: -123.949861 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -27.583 flat angles C4'-P-C4' energy: -24.340 flat angles P-C4'-P energy: -13.814 tors. eta vs tors. theta energy: -34.259 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: 2 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -324.628880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.628880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.791228 (E_RNA) where: Base-Base interactions energy: -215.124 where: short stacking energy: -90.962 Base-Backbone interact. energy: 0.166 local terms energy: -109.833429 where: bonds (distance) C4'-P energy: -26.188 bonds (distance) P-C4' energy: -21.025 flat angles C4'-P-C4' energy: -25.466 flat angles P-C4'-P energy: -17.786 tors. eta vs tors. theta energy: -19.368 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: 8 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -321.847849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.847849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.981613 (E_RNA) where: Base-Base interactions energy: -201.748 where: short stacking energy: -90.996 Base-Backbone interact. energy: -0.358 local terms energy: -119.875481 where: bonds (distance) C4'-P energy: -28.874 bonds (distance) P-C4' energy: -27.470 flat angles C4'-P-C4' energy: -21.857 flat angles P-C4'-P energy: -21.806 tors. eta vs tors. theta energy: -19.868 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: 185 Temperature: 1.350000 Total energy: -283.220678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.220678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.494737 (E_RNA) where: Base-Base interactions energy: -184.483 where: short stacking energy: -86.101 Base-Backbone interact. energy: -0.453 local terms energy: -98.558376 where: bonds (distance) C4'-P energy: -21.712 bonds (distance) P-C4' energy: -18.472 flat angles C4'-P-C4' energy: -27.243 flat angles P-C4'-P energy: -7.907 tors. eta vs tors. theta energy: -23.225 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: 3 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -485.726202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.726202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.050917 (E_RNA) where: Base-Base interactions energy: -333.045 where: short stacking energy: -152.407 Base-Backbone interact. energy: -0.777 local terms energy: -152.229603 where: bonds (distance) C4'-P energy: -28.805 bonds (distance) P-C4' energy: -27.521 flat angles C4'-P-C4' energy: -32.921 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: -42.673 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -488.700525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.700525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.768062 (E_RNA) where: Base-Base interactions energy: -331.090 where: short stacking energy: -157.445 Base-Backbone interact. energy: -0.031 local terms energy: -157.647248 where: bonds (distance) C4'-P energy: -31.649 bonds (distance) P-C4' energy: -27.592 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -46.325 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: 10 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -485.732538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.732538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.877014 (E_RNA) where: Base-Base interactions energy: -335.763 where: short stacking energy: -156.263 Base-Backbone interact. energy: -0.284 local terms energy: -149.829381 where: bonds (distance) C4'-P energy: -25.045 bonds (distance) P-C4' energy: -28.707 flat angles C4'-P-C4' energy: -33.497 flat angles P-C4'-P energy: -14.869 tors. eta vs tors. theta energy: -47.712 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -462.489632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.489632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.532245 (E_RNA) where: Base-Base interactions energy: -315.931 where: short stacking energy: -149.884 Base-Backbone interact. energy: -0.338 local terms energy: -146.263598 where: bonds (distance) C4'-P energy: -18.889 bonds (distance) P-C4' energy: -28.567 flat angles C4'-P-C4' energy: -30.055 flat angles P-C4'-P energy: -22.780 tors. eta vs tors. theta energy: -45.973 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: 4 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -452.715839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.715839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.878899 (E_RNA) where: Base-Base interactions energy: -320.451 where: short stacking energy: -142.930 Base-Backbone interact. energy: -0.012 local terms energy: -132.416188 where: bonds (distance) C4'-P energy: -22.841 bonds (distance) P-C4' energy: -21.627 flat angles C4'-P-C4' energy: -27.312 flat angles P-C4'-P energy: -18.814 tors. eta vs tors. theta energy: -41.821 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: 6, replica: 5 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -407.380738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.380738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.533789 (E_RNA) where: Base-Base interactions energy: -272.814 where: short stacking energy: -121.720 Base-Backbone interact. energy: -0.134 local terms energy: -134.586201 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -26.348 flat angles C4'-P-C4' energy: -30.444 flat angles P-C4'-P energy: -18.321 tors. eta vs tors. theta energy: -34.854 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -397.114790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.114790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.325815 (E_RNA) where: Base-Base interactions energy: -265.844 where: short stacking energy: -118.133 Base-Backbone interact. energy: -0.867 local terms energy: -130.615679 where: bonds (distance) C4'-P energy: -24.150 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -29.428 flat angles P-C4'-P energy: -20.588 tors. eta vs tors. theta energy: -32.611 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -341.367225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.367225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.443183 (E_RNA) where: Base-Base interactions energy: -220.229 where: short stacking energy: -108.753 Base-Backbone interact. energy: 0.848 local terms energy: -122.062114 where: bonds (distance) C4'-P energy: -22.380 bonds (distance) P-C4' energy: -28.426 flat angles C4'-P-C4' energy: -25.768 flat angles P-C4'-P energy: -16.301 tors. eta vs tors. theta energy: -29.188 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: 1 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -302.824138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.824138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.950766 (E_RNA) where: Base-Base interactions energy: -203.698 where: short stacking energy: -76.576 Base-Backbone interact. energy: -1.012 local terms energy: -98.240482 where: bonds (distance) C4'-P energy: -16.513 bonds (distance) P-C4' energy: -28.881 flat angles C4'-P-C4' energy: -19.907 flat angles P-C4'-P energy: -13.297 tors. eta vs tors. theta energy: -19.642 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -309.081947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.081947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.349582 (E_RNA) where: Base-Base interactions energy: -200.748 where: short stacking energy: -89.814 Base-Backbone interact. energy: -0.419 local terms energy: -108.183177 where: bonds (distance) C4'-P energy: -16.471 bonds (distance) P-C4' energy: -26.808 flat angles C4'-P-C4' energy: -25.914 flat angles P-C4'-P energy: -17.576 tors. eta vs tors. theta energy: -21.414 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: 1, replica: 3 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -486.237042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.237042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.338821 (E_RNA) where: Base-Base interactions energy: -325.318 where: short stacking energy: -153.973 Base-Backbone interact. energy: -0.037 local terms energy: -160.983473 where: bonds (distance) C4'-P energy: -30.366 bonds (distance) P-C4' energy: -26.422 flat angles C4'-P-C4' energy: -34.322 flat angles P-C4'-P energy: -24.333 tors. eta vs tors. theta energy: -45.541 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: 9 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -488.484862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.484862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.546174 (E_RNA) where: Base-Base interactions energy: -334.607 where: short stacking energy: -149.486 Base-Backbone interact. energy: -0.118 local terms energy: -153.820934 where: bonds (distance) C4'-P energy: -25.438 bonds (distance) P-C4' energy: -27.031 flat angles C4'-P-C4' energy: -32.877 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: -46.318 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: 10 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -464.703098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.703098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.705492 (E_RNA) where: Base-Base interactions energy: -316.802 where: short stacking energy: -148.515 Base-Backbone interact. energy: -0.026 local terms energy: -147.877551 where: bonds (distance) C4'-P energy: -30.378 bonds (distance) P-C4' energy: -29.786 flat angles C4'-P-C4' energy: -28.347 flat angles P-C4'-P energy: -18.280 tors. eta vs tors. theta energy: -41.086 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -467.801869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.801869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.881893 (E_RNA) where: Base-Base interactions energy: -322.841 where: short stacking energy: -152.690 Base-Backbone interact. energy: -1.528 local terms energy: -143.513026 where: bonds (distance) C4'-P energy: -26.841 bonds (distance) P-C4' energy: -26.843 flat angles C4'-P-C4' energy: -32.986 flat angles P-C4'-P energy: -18.109 tors. eta vs tors. theta energy: -38.735 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -462.606823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.606823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.625236 (E_RNA) where: Base-Base interactions energy: -312.827 where: short stacking energy: -145.368 Base-Backbone interact. energy: -0.086 local terms energy: -149.711847 where: bonds (distance) C4'-P energy: -25.732 bonds (distance) P-C4' energy: -24.797 flat angles C4'-P-C4' energy: -29.735 flat angles P-C4'-P energy: -22.835 tors. eta vs tors. theta energy: -46.613 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: 5 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -405.095558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.095558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.105357 (E_RNA) where: Base-Base interactions energy: -268.625 where: short stacking energy: -123.303 Base-Backbone interact. energy: -0.576 local terms energy: -135.904524 where: bonds (distance) C4'-P energy: -30.618 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -25.877 flat angles P-C4'-P energy: -19.555 tors. eta vs tors. theta energy: -35.133 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -405.107690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.107690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.228777 (E_RNA) where: Base-Base interactions energy: -268.507 where: short stacking energy: -130.848 Base-Backbone interact. energy: -0.386 local terms energy: -136.336022 where: bonds (distance) C4'-P energy: -27.914 bonds (distance) P-C4' energy: -31.561 flat angles C4'-P-C4' energy: -26.911 flat angles P-C4'-P energy: -17.642 tors. eta vs tors. theta energy: -32.309 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: 2 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -307.059693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.059693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.189936 (E_RNA) where: Base-Base interactions energy: -196.823 where: short stacking energy: -85.491 Base-Backbone interact. energy: -0.713 local terms energy: -109.653294 where: bonds (distance) C4'-P energy: -31.338 bonds (distance) P-C4' energy: -22.659 flat angles C4'-P-C4' energy: -19.367 flat angles P-C4'-P energy: -14.910 tors. eta vs tors. theta energy: -21.379 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -292.280493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.280493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.894074 (E_RNA) where: Base-Base interactions energy: -186.863 where: short stacking energy: -87.807 Base-Backbone interact. energy: -0.831 local terms energy: -105.200616 where: bonds (distance) C4'-P energy: -13.677 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -27.350 flat angles P-C4'-P energy: -14.615 tors. eta vs tors. theta energy: -22.581 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -286.929565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.929565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.066127 (E_RNA) where: Base-Base interactions energy: -199.485 where: short stacking energy: -91.776 Base-Backbone interact. energy: -0.369 local terms energy: -87.211855 where: bonds (distance) C4'-P energy: -18.439 bonds (distance) P-C4' energy: -20.384 flat angles C4'-P-C4' energy: -15.963 flat angles P-C4'-P energy: -16.807 tors. eta vs tors. theta energy: -15.619 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -484.134823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.134823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.273421 (E_RNA) where: Base-Base interactions energy: -323.971 where: short stacking energy: -152.182 Base-Backbone interact. energy: -1.131 local terms energy: -159.172035 where: bonds (distance) C4'-P energy: -31.406 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -31.835 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -45.495 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -484.079509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.079509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.090440 (E_RNA) where: Base-Base interactions energy: -328.601 where: short stacking energy: -152.987 Base-Backbone interact. energy: -1.778 local terms energy: -153.711597 where: bonds (distance) C4'-P energy: -27.149 bonds (distance) P-C4' energy: -27.251 flat angles C4'-P-C4' energy: -28.921 flat angles P-C4'-P energy: -27.447 tors. eta vs tors. theta energy: -42.944 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: 4 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -475.652222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.652222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.652222 (E_RNA) where: Base-Base interactions energy: -325.346 where: short stacking energy: -146.513 Base-Backbone interact. energy: -0.020 local terms energy: -150.285577 where: bonds (distance) C4'-P energy: -23.198 bonds (distance) P-C4' energy: -29.822 flat angles C4'-P-C4' energy: -33.127 flat angles P-C4'-P energy: -18.229 tors. eta vs tors. theta energy: -45.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -453.474890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.474890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.489759 (E_RNA) where: Base-Base interactions energy: -309.167 where: short stacking energy: -139.042 Base-Backbone interact. energy: -0.199 local terms energy: -144.123204 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -29.443 flat angles P-C4'-P energy: -23.892 tors. eta vs tors. theta energy: -40.270 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -441.281571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.281571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.363537 (E_RNA) where: Base-Base interactions energy: -299.937 where: short stacking energy: -131.487 Base-Backbone interact. energy: -0.082 local terms energy: -141.344573 where: bonds (distance) C4'-P energy: -28.734 bonds (distance) P-C4' energy: -24.206 flat angles C4'-P-C4' energy: -33.688 flat angles P-C4'-P energy: -16.823 tors. eta vs tors. theta energy: -37.893 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: 188 Temperature: 1.150000 Total energy: -404.386608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.386608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.453406 (E_RNA) where: Base-Base interactions energy: -276.939 where: short stacking energy: -128.363 Base-Backbone interact. energy: 3.226 local terms energy: -130.740720 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -32.788 flat angles P-C4'-P energy: -10.743 tors. eta vs tors. theta energy: -39.280 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: 6 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -400.808523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.808523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.877178 (E_RNA) where: Base-Base interactions energy: -270.275 where: short stacking energy: -117.489 Base-Backbone interact. energy: -0.302 local terms energy: -130.300477 where: bonds (distance) C4'-P energy: -23.805 bonds (distance) P-C4' energy: -29.182 flat angles C4'-P-C4' energy: -28.383 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: -29.066 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -325.171049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.171049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.246624 (E_RNA) where: Base-Base interactions energy: -202.846 where: short stacking energy: -92.243 Base-Backbone interact. energy: 0.084 local terms energy: -122.484512 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -26.437 flat angles C4'-P-C4' energy: -22.692 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -23.943 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: 188 Temperature: 1.300000 Total energy: -281.735143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.735143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.840066 (E_RNA) where: Base-Base interactions energy: -179.831 where: short stacking energy: -85.942 Base-Backbone interact. energy: -0.323 local terms energy: -101.685810 where: bonds (distance) C4'-P energy: -21.422 bonds (distance) P-C4' energy: -26.296 flat angles C4'-P-C4' energy: -29.491 flat angles P-C4'-P energy: -11.705 tors. eta vs tors. theta energy: -12.772 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -274.013726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.013726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.097851 (E_RNA) where: Base-Base interactions energy: -170.858 where: short stacking energy: -68.805 Base-Backbone interact. energy: -0.329 local terms energy: -102.910963 where: bonds (distance) C4'-P energy: -21.852 bonds (distance) P-C4' energy: -29.389 flat angles C4'-P-C4' energy: -25.561 flat angles P-C4'-P energy: -16.161 tors. eta vs tors. theta energy: -9.947 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -485.812393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.812393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.858101 (E_RNA) where: Base-Base interactions energy: -336.222 where: short stacking energy: -157.633 Base-Backbone interact. energy: -0.269 local terms energy: -149.367778 where: bonds (distance) C4'-P energy: -27.004 bonds (distance) P-C4' energy: -30.031 flat angles C4'-P-C4' energy: -26.724 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -43.305 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: 189 Temperature: 0.950000 Total energy: -490.152424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.152424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.152424 (E_RNA) where: Base-Base interactions energy: -328.725 where: short stacking energy: -149.062 Base-Backbone interact. energy: -0.009 local terms energy: -161.419108 where: bonds (distance) C4'-P energy: -28.638 bonds (distance) P-C4' energy: -31.856 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -22.303 tors. eta vs tors. theta energy: -46.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -465.925302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.925302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.002004 (E_RNA) where: Base-Base interactions energy: -325.784 where: short stacking energy: -147.129 Base-Backbone interact. energy: -0.392 local terms energy: -139.826496 where: bonds (distance) C4'-P energy: -18.419 bonds (distance) P-C4' energy: -30.841 flat angles C4'-P-C4' energy: -30.911 flat angles P-C4'-P energy: -19.143 tors. eta vs tors. theta energy: -40.512 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -462.013158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.013158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.036212 (E_RNA) where: Base-Base interactions energy: -314.786 where: short stacking energy: -145.510 Base-Backbone interact. energy: 0.712 local terms energy: -147.962618 where: bonds (distance) C4'-P energy: -25.922 bonds (distance) P-C4' energy: -27.049 flat angles C4'-P-C4' energy: -31.693 flat angles P-C4'-P energy: -20.982 tors. eta vs tors. theta energy: -42.316 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -459.622440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.622440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.912059 (E_RNA) where: Base-Base interactions energy: -320.448 where: short stacking energy: -144.456 Base-Backbone interact. energy: -0.491 local terms energy: -138.973767 where: bonds (distance) C4'-P energy: -23.795 bonds (distance) P-C4' energy: -22.882 flat angles C4'-P-C4' energy: -28.761 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -41.020 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: 5 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -400.971926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.971926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.052074 (E_RNA) where: Base-Base interactions energy: -282.234 where: short stacking energy: -125.447 Base-Backbone interact. energy: -0.199 local terms energy: -118.618156 where: bonds (distance) C4'-P energy: -15.785 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -28.527 flat angles P-C4'-P energy: -19.907 tors. eta vs tors. theta energy: -30.596 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: 6 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -409.959190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.959190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.179992 (E_RNA) where: Base-Base interactions energy: -273.506 where: short stacking energy: -135.396 Base-Backbone interact. energy: -1.228 local terms energy: -135.446141 where: bonds (distance) C4'-P energy: -21.820 bonds (distance) P-C4' energy: -29.710 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -16.247 tors. eta vs tors. theta energy: -37.254 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -347.310470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.310470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.353847 (E_RNA) where: Base-Base interactions energy: -228.011 where: short stacking energy: -104.478 Base-Backbone interact. energy: -0.173 local terms energy: -119.169710 where: bonds (distance) C4'-P energy: -17.770 bonds (distance) P-C4' energy: -28.885 flat angles C4'-P-C4' energy: -27.811 flat angles P-C4'-P energy: -17.963 tors. eta vs tors. theta energy: -26.741 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: 8 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -276.340799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.340799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.597385 (E_RNA) where: Base-Base interactions energy: -184.800 where: short stacking energy: -76.049 Base-Backbone interact. energy: -0.727 local terms energy: -91.070741 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -22.016 flat angles C4'-P-C4' energy: -22.236 flat angles P-C4'-P energy: -14.745 tors. eta vs tors. theta energy: -7.487 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: 10, replica: 1 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -283.075672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.075672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.186499 (E_RNA) where: Base-Base interactions energy: -183.527 where: short stacking energy: -76.573 Base-Backbone interact. energy: -0.584 local terms energy: -99.076272 where: bonds (distance) C4'-P energy: -17.780 bonds (distance) P-C4' energy: -24.620 flat angles C4'-P-C4' energy: -22.674 flat angles P-C4'-P energy: -15.809 tors. eta vs tors. theta energy: -18.195 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: 190 Temperature: 0.900000 Total energy: -483.610286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.610286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.659665 (E_RNA) where: Base-Base interactions energy: -330.298 where: short stacking energy: -155.123 Base-Backbone interact. energy: -0.124 local terms energy: -153.238495 where: bonds (distance) C4'-P energy: -27.744 bonds (distance) P-C4' energy: -25.740 flat angles C4'-P-C4' energy: -31.956 flat angles P-C4'-P energy: -24.151 tors. eta vs tors. theta energy: -43.648 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: 9 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -486.247646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.247646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.300329 (E_RNA) where: Base-Base interactions energy: -337.032 where: short stacking energy: -155.592 Base-Backbone interact. energy: -0.423 local terms energy: -148.845583 where: bonds (distance) C4'-P energy: -25.032 bonds (distance) P-C4' energy: -26.748 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -44.365 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: 3 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -481.907308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.907308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.918238 (E_RNA) where: Base-Base interactions energy: -330.477 where: short stacking energy: -151.696 Base-Backbone interact. energy: -0.076 local terms energy: -151.365668 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -27.506 flat angles C4'-P-C4' energy: -34.238 flat angles P-C4'-P energy: -16.603 tors. eta vs tors. theta energy: -49.034 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: 190 Temperature: 1.050000 Total energy: -459.861302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.861302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.861302 (E_RNA) where: Base-Base interactions energy: -318.821 where: short stacking energy: -144.129 Base-Backbone interact. energy: -0.064 local terms energy: -140.976065 where: bonds (distance) C4'-P energy: -26.833 bonds (distance) P-C4' energy: -24.536 flat angles C4'-P-C4' energy: -25.660 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -43.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -458.244736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.244736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.576788 (E_RNA) where: Base-Base interactions energy: -313.527 where: short stacking energy: -144.061 Base-Backbone interact. energy: -0.422 local terms energy: -144.627664 where: bonds (distance) C4'-P energy: -26.970 bonds (distance) P-C4' energy: -25.633 flat angles C4'-P-C4' energy: -29.521 flat angles P-C4'-P energy: -19.321 tors. eta vs tors. theta energy: -43.182 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: 5 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -388.877870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.877870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.182148 (E_RNA) where: Base-Base interactions energy: -252.075 where: short stacking energy: -113.160 Base-Backbone interact. energy: -0.151 local terms energy: -136.956381 where: bonds (distance) C4'-P energy: -22.095 bonds (distance) P-C4' energy: -28.264 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -21.624 tors. eta vs tors. theta energy: -34.442 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -358.077372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.077372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.169067 (E_RNA) where: Base-Base interactions energy: -228.887 where: short stacking energy: -103.469 Base-Backbone interact. energy: -0.406 local terms energy: -128.875924 where: bonds (distance) C4'-P energy: -18.717 bonds (distance) P-C4' energy: -32.462 flat angles C4'-P-C4' energy: -28.902 flat angles P-C4'-P energy: -17.303 tors. eta vs tors. theta energy: -31.491 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -309.357688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.357688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.358836 (E_RNA) where: Base-Base interactions energy: -211.698 where: short stacking energy: -98.862 Base-Backbone interact. energy: -0.395 local terms energy: -97.266137 where: bonds (distance) C4'-P energy: -24.439 bonds (distance) P-C4' energy: -16.762 flat angles C4'-P-C4' energy: -19.445 flat angles P-C4'-P energy: -17.717 tors. eta vs tors. theta energy: -18.903 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -336.708663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.708663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.813003 (E_RNA) where: Base-Base interactions energy: -233.776 where: short stacking energy: -102.641 Base-Backbone interact. energy: -0.725 local terms energy: -102.312435 where: bonds (distance) C4'-P energy: -25.707 bonds (distance) P-C4' energy: -21.429 flat angles C4'-P-C4' energy: -21.566 flat angles P-C4'-P energy: -13.052 tors. eta vs tors. theta energy: -20.558 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -283.566596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.566596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.586735 (E_RNA) where: Base-Base interactions energy: -176.875 where: short stacking energy: -81.516 Base-Backbone interact. energy: -0.857 local terms energy: -105.855400 where: bonds (distance) C4'-P energy: -16.450 bonds (distance) P-C4' energy: -28.667 flat angles C4'-P-C4' energy: -26.774 flat angles P-C4'-P energy: -13.873 tors. eta vs tors. theta energy: -20.092 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: 191 Temperature: 0.900000 Total energy: -486.340057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.340057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.372426 (E_RNA) where: Base-Base interactions energy: -332.608 where: short stacking energy: -149.765 Base-Backbone interact. energy: -0.004 local terms energy: -153.760802 where: bonds (distance) C4'-P energy: -30.915 bonds (distance) P-C4' energy: -27.911 flat angles C4'-P-C4' energy: -28.802 flat angles P-C4'-P energy: -21.359 tors. eta vs tors. theta energy: -44.775 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -470.951574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.951574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.964453 (E_RNA) where: Base-Base interactions energy: -320.544 where: short stacking energy: -142.603 Base-Backbone interact. energy: -0.183 local terms energy: -150.237951 where: bonds (distance) C4'-P energy: -24.979 bonds (distance) P-C4' energy: -29.361 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: -42.746 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: 191 Temperature: 1.000000 Total energy: -477.973656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.973656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.065294 (E_RNA) where: Base-Base interactions energy: -325.090 where: short stacking energy: -151.113 Base-Backbone interact. energy: -0.579 local terms energy: -152.396181 where: bonds (distance) C4'-P energy: -25.475 bonds (distance) P-C4' energy: -28.866 flat angles C4'-P-C4' energy: -31.408 flat angles P-C4'-P energy: -21.678 tors. eta vs tors. theta energy: -44.970 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: 10 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -472.447600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.447600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.500231 (E_RNA) where: Base-Base interactions energy: -325.355 where: short stacking energy: -151.204 Base-Backbone interact. energy: -0.026 local terms energy: -147.119684 where: bonds (distance) C4'-P energy: -20.683 bonds (distance) P-C4' energy: -29.154 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -23.950 tors. eta vs tors. theta energy: -44.190 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -409.750622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.750622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.818848 (E_RNA) where: Base-Base interactions energy: -286.152 where: short stacking energy: -129.351 Base-Backbone interact. energy: -0.007 local terms energy: -123.659462 where: bonds (distance) C4'-P energy: -24.607 bonds (distance) P-C4' energy: -21.262 flat angles C4'-P-C4' energy: -23.240 flat angles P-C4'-P energy: -17.112 tors. eta vs tors. theta energy: -37.439 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: 5 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -407.962412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.962412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.208567 (E_RNA) where: Base-Base interactions energy: -273.718 where: short stacking energy: -128.191 Base-Backbone interact. energy: -0.513 local terms energy: -133.978010 where: bonds (distance) C4'-P energy: -30.310 bonds (distance) P-C4' energy: -22.398 flat angles C4'-P-C4' energy: -23.536 flat angles P-C4'-P energy: -19.136 tors. eta vs tors. theta energy: -38.598 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: 6 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -372.571927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.571927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.604655 (E_RNA) where: Base-Base interactions energy: -247.976 where: short stacking energy: -105.853 Base-Backbone interact. energy: -0.392 local terms energy: -124.237218 where: bonds (distance) C4'-P energy: -21.857 bonds (distance) P-C4' energy: -29.264 flat angles C4'-P-C4' energy: -26.084 flat angles P-C4'-P energy: -14.749 tors. eta vs tors. theta energy: -32.283 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -334.294501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.294501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.294501 (E_RNA) where: Base-Base interactions energy: -225.387 where: short stacking energy: -95.913 Base-Backbone interact. energy: -0.248 local terms energy: -108.659033 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -20.069 flat angles C4'-P-C4' energy: -29.861 flat angles P-C4'-P energy: -13.602 tors. eta vs tors. theta energy: -23.028 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: 9, replica: 2 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -286.340341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.340341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.451819 (E_RNA) where: Base-Base interactions energy: -192.419 where: short stacking energy: -95.408 Base-Backbone interact. energy: -0.341 local terms energy: -93.691881 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -18.087 flat angles C4'-P-C4' energy: -23.106 flat angles P-C4'-P energy: -11.515 tors. eta vs tors. theta energy: -18.125 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -291.579945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.579945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.679938 (E_RNA) where: Base-Base interactions energy: -195.825 where: short stacking energy: -88.320 Base-Backbone interact. energy: -0.334 local terms energy: -95.521725 where: bonds (distance) C4'-P energy: -19.582 bonds (distance) P-C4' energy: -21.415 flat angles C4'-P-C4' energy: -28.227 flat angles P-C4'-P energy: -6.655 tors. eta vs tors. theta energy: -19.643 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -488.879097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.879097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.879097 (E_RNA) where: Base-Base interactions energy: -331.023 where: short stacking energy: -148.024 Base-Backbone interact. energy: -0.078 local terms energy: -157.778176 where: bonds (distance) C4'-P energy: -32.572 bonds (distance) P-C4' energy: -30.819 flat angles C4'-P-C4' energy: -32.247 flat angles P-C4'-P energy: -18.269 tors. eta vs tors. theta energy: -43.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -478.418763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.418763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.619419 (E_RNA) where: Base-Base interactions energy: -328.886 where: short stacking energy: -161.054 Base-Backbone interact. energy: -0.026 local terms energy: -149.707227 where: bonds (distance) C4'-P energy: -30.456 bonds (distance) P-C4' energy: -22.267 flat angles C4'-P-C4' energy: -29.062 flat angles P-C4'-P energy: -23.336 tors. eta vs tors. theta energy: -44.586 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: 9 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -467.479583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.479583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.649389 (E_RNA) where: Base-Base interactions energy: -320.785 where: short stacking energy: -158.004 Base-Backbone interact. energy: -0.019 local terms energy: -146.844866 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -25.517 flat angles C4'-P-C4' energy: -28.099 flat angles P-C4'-P energy: -23.866 tors. eta vs tors. theta energy: -48.118 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: 10 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -464.951001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.951001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.017121 (E_RNA) where: Base-Base interactions energy: -315.895 where: short stacking energy: -143.750 Base-Backbone interact. energy: -1.497 local terms energy: -147.625083 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -25.755 flat angles C4'-P-C4' energy: -28.632 flat angles P-C4'-P energy: -23.050 tors. eta vs tors. theta energy: -43.636 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: 192 Temperature: 1.100000 Total energy: -423.171182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.171182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.212808 (E_RNA) where: Base-Base interactions energy: -283.970 where: short stacking energy: -123.649 Base-Backbone interact. energy: -0.391 local terms energy: -138.851726 where: bonds (distance) C4'-P energy: -30.799 bonds (distance) P-C4' energy: -24.958 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -34.529 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -443.663267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.663267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.955777 (E_RNA) where: Base-Base interactions energy: -299.962 where: short stacking energy: -132.803 Base-Backbone interact. energy: -0.554 local terms energy: -143.439519 where: bonds (distance) C4'-P energy: -25.102 bonds (distance) P-C4' energy: -25.703 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -20.009 tors. eta vs tors. theta energy: -41.807 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: 7, replica: 6 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -363.699966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.699966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.426720 (E_RNA) where: Base-Base interactions energy: -252.897 where: short stacking energy: -112.654 Base-Backbone interact. energy: -1.102 local terms energy: -110.427671 where: bonds (distance) C4'-P energy: -24.143 bonds (distance) P-C4' energy: -22.715 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -9.501 tors. eta vs tors. theta energy: -23.580 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: 8, replica: 8 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -318.666769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.666769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.813173 (E_RNA) where: Base-Base interactions energy: -213.919 where: short stacking energy: -89.093 Base-Backbone interact. energy: -0.021 local terms energy: -104.872767 where: bonds (distance) C4'-P energy: -20.468 bonds (distance) P-C4' energy: -20.932 flat angles C4'-P-C4' energy: -24.407 flat angles P-C4'-P energy: -14.743 tors. eta vs tors. theta energy: -24.323 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -280.098547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.098547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.168992 (E_RNA) where: Base-Base interactions energy: -183.105 where: short stacking energy: -84.889 Base-Backbone interact. energy: -0.317 local terms energy: -96.746975 where: bonds (distance) C4'-P energy: -19.210 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -23.210 flat angles P-C4'-P energy: -15.622 tors. eta vs tors. theta energy: -14.796 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: 1 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -304.508400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.508400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.581476 (E_RNA) where: Base-Base interactions energy: -198.806 where: short stacking energy: -85.154 Base-Backbone interact. energy: -0.196 local terms energy: -105.578967 where: bonds (distance) C4'-P energy: -16.743 bonds (distance) P-C4' energy: -24.622 flat angles C4'-P-C4' energy: -29.391 flat angles P-C4'-P energy: -18.051 tors. eta vs tors. theta energy: -16.772 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: 3 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -483.662620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.662620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.774552 (E_RNA) where: Base-Base interactions energy: -327.056 where: short stacking energy: -157.340 Base-Backbone interact. energy: -0.106 local terms energy: -156.611655 where: bonds (distance) C4'-P energy: -31.221 bonds (distance) P-C4' energy: -24.041 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -23.030 tors. eta vs tors. theta energy: -47.533 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: 4 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -478.497167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.497167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.539561 (E_RNA) where: Base-Base interactions energy: -329.160 where: short stacking energy: -150.342 Base-Backbone interact. energy: -0.069 local terms energy: -149.310285 where: bonds (distance) C4'-P energy: -27.608 bonds (distance) P-C4' energy: -30.752 flat angles C4'-P-C4' energy: -29.932 flat angles P-C4'-P energy: -19.284 tors. eta vs tors. theta energy: -41.735 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: 9 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -473.858640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.858640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.916155 (E_RNA) where: Base-Base interactions energy: -323.161 where: short stacking energy: -148.152 Base-Backbone interact. energy: -0.003 local terms energy: -150.752916 where: bonds (distance) C4'-P energy: -21.281 bonds (distance) P-C4' energy: -29.685 flat angles C4'-P-C4' energy: -31.942 flat angles P-C4'-P energy: -22.854 tors. eta vs tors. theta energy: -44.992 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: 10 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -466.840254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.840254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.996842 (E_RNA) where: Base-Base interactions energy: -320.404 where: short stacking energy: -144.554 Base-Backbone interact. energy: -0.104 local terms energy: -146.489439 where: bonds (distance) C4'-P energy: -28.427 bonds (distance) P-C4' energy: -24.260 flat angles C4'-P-C4' energy: -27.575 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -44.070 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: 5, replica: 5 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -428.878637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.878637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.979875 (E_RNA) where: Base-Base interactions energy: -291.102 where: short stacking energy: -132.124 Base-Backbone interact. energy: -0.023 local terms energy: -137.855189 where: bonds (distance) C4'-P energy: -23.139 bonds (distance) P-C4' energy: -21.814 flat angles C4'-P-C4' energy: -31.853 flat angles P-C4'-P energy: -19.600 tors. eta vs tors. theta energy: -41.450 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -446.222295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.222295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.368128 (E_RNA) where: Base-Base interactions energy: -302.079 where: short stacking energy: -142.494 Base-Backbone interact. energy: -0.005 local terms energy: -144.284148 where: bonds (distance) C4'-P energy: -20.922 bonds (distance) P-C4' energy: -27.201 flat angles C4'-P-C4' energy: -31.612 flat angles P-C4'-P energy: -18.888 tors. eta vs tors. theta energy: -45.662 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -352.524070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.524070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.637984 (E_RNA) where: Base-Base interactions energy: -244.870 where: short stacking energy: -115.306 Base-Backbone interact. energy: 0.604 local terms energy: -108.371805 where: bonds (distance) C4'-P energy: -22.371 bonds (distance) P-C4' energy: -16.915 flat angles C4'-P-C4' energy: -25.224 flat angles P-C4'-P energy: -17.498 tors. eta vs tors. theta energy: -26.364 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -299.913073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.913073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.382121 (E_RNA) where: Base-Base interactions energy: -196.607 where: short stacking energy: -88.549 Base-Backbone interact. energy: 0.978 local terms energy: -104.753161 where: bonds (distance) C4'-P energy: -16.040 bonds (distance) P-C4' energy: -25.568 flat angles C4'-P-C4' energy: -27.960 flat angles P-C4'-P energy: -15.905 tors. eta vs tors. theta energy: -19.281 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: 9, replica: 2 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -311.338099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.338099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.338099 (E_RNA) where: Base-Base interactions energy: -207.727 where: short stacking energy: -93.670 Base-Backbone interact. energy: -1.392 local terms energy: -102.218561 where: bonds (distance) C4'-P energy: -15.790 bonds (distance) P-C4' energy: -22.193 flat angles C4'-P-C4' energy: -29.020 flat angles P-C4'-P energy: -18.642 tors. eta vs tors. theta energy: -16.574 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: 10, replica: 1 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -284.862138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.862138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.255306 (E_RNA) where: Base-Base interactions energy: -173.148 where: short stacking energy: -81.468 Base-Backbone interact. energy: -0.620 local terms energy: -111.487209 where: bonds (distance) C4'-P energy: -25.765 bonds (distance) P-C4' energy: -21.728 flat angles C4'-P-C4' energy: -29.459 flat angles P-C4'-P energy: -18.380 tors. eta vs tors. theta energy: -16.155 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: 194 Temperature: 0.900000 Total energy: -486.789063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.789063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.794134 (E_RNA) where: Base-Base interactions energy: -333.207 where: short stacking energy: -150.305 Base-Backbone interact. energy: -0.210 local terms energy: -153.377103 where: bonds (distance) C4'-P energy: -28.077 bonds (distance) P-C4' energy: -27.850 flat angles C4'-P-C4' energy: -30.599 flat angles P-C4'-P energy: -24.390 tors. eta vs tors. theta energy: -42.461 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: 194 Temperature: 0.950000 Total energy: -476.455641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.455641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.588495 (E_RNA) where: Base-Base interactions energy: -324.462 where: short stacking energy: -151.231 Base-Backbone interact. energy: -0.722 local terms energy: -151.405004 where: bonds (distance) C4'-P energy: -27.645 bonds (distance) P-C4' energy: -29.971 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -40.493 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -481.900753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.900753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.900753 (E_RNA) where: Base-Base interactions energy: -336.105 where: short stacking energy: -147.653 Base-Backbone interact. energy: -0.596 local terms energy: -145.199845 where: bonds (distance) C4'-P energy: -18.895 bonds (distance) P-C4' energy: -25.043 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -47.645 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: 4, replica: 9 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -469.680953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.680953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.710553 (E_RNA) where: Base-Base interactions energy: -326.776 where: short stacking energy: -153.357 Base-Backbone interact. energy: -0.713 local terms energy: -142.220828 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -22.606 flat angles C4'-P-C4' energy: -29.512 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: -44.284 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -428.938369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.938369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.938369 (E_RNA) where: Base-Base interactions energy: -298.458 where: short stacking energy: -130.343 Base-Backbone interact. energy: -0.250 local terms energy: -130.230139 where: bonds (distance) C4'-P energy: -25.276 bonds (distance) P-C4' energy: -25.295 flat angles C4'-P-C4' energy: -24.921 flat angles P-C4'-P energy: -18.959 tors. eta vs tors. theta energy: -35.778 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: 6, replica: 5 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -399.190063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.190063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.405090 (E_RNA) where: Base-Base interactions energy: -268.289 where: short stacking energy: -116.227 Base-Backbone interact. energy: 0.784 local terms energy: -131.900012 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -24.894 flat angles C4'-P-C4' energy: -30.574 flat angles P-C4'-P energy: -22.206 tors. eta vs tors. theta energy: -29.346 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: 194 Temperature: 1.200000 Total energy: -337.680589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.680589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.846418 (E_RNA) where: Base-Base interactions energy: -223.675 where: short stacking energy: -92.028 Base-Backbone interact. energy: 0.118 local terms energy: -114.289151 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -29.659 flat angles C4'-P-C4' energy: -27.607 flat angles P-C4'-P energy: -10.473 tors. eta vs tors. theta energy: -22.494 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: 8, replica: 8 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -304.731968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.731968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.841694 (E_RNA) where: Base-Base interactions energy: -203.572 where: short stacking energy: -95.614 Base-Backbone interact. energy: -2.237 local terms energy: -99.032404 where: bonds (distance) C4'-P energy: -19.757 bonds (distance) P-C4' energy: -18.221 flat angles C4'-P-C4' energy: -22.988 flat angles P-C4'-P energy: -19.295 tors. eta vs tors. theta energy: -18.772 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -284.631951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.631951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.032902 (E_RNA) where: Base-Base interactions energy: -177.817 where: short stacking energy: -87.388 Base-Backbone interact. energy: -0.029 local terms energy: -107.187579 where: bonds (distance) C4'-P energy: -27.065 bonds (distance) P-C4' energy: -26.857 flat angles C4'-P-C4' energy: -22.380 flat angles P-C4'-P energy: -15.180 tors. eta vs tors. theta energy: -15.706 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: 2 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -307.687550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.687550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.697237 (E_RNA) where: Base-Base interactions energy: -200.023 where: short stacking energy: -85.810 Base-Backbone interact. energy: -0.915 local terms energy: -106.759212 where: bonds (distance) C4'-P energy: -23.658 bonds (distance) P-C4' energy: -17.357 flat angles C4'-P-C4' energy: -23.632 flat angles P-C4'-P energy: -19.090 tors. eta vs tors. theta energy: -23.023 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -491.595475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.595475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.651572 (E_RNA) where: Base-Base interactions energy: -335.106 where: short stacking energy: -153.077 Base-Backbone interact. energy: -0.179 local terms energy: -156.366534 where: bonds (distance) C4'-P energy: -26.105 bonds (distance) P-C4' energy: -28.901 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -23.042 tors. eta vs tors. theta energy: -46.967 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: 195 Temperature: 0.950000 Total energy: -492.317205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.317205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.358715 (E_RNA) where: Base-Base interactions energy: -340.072 where: short stacking energy: -155.113 Base-Backbone interact. energy: -0.053 local terms energy: -152.233634 where: bonds (distance) C4'-P energy: -30.214 bonds (distance) P-C4' energy: -24.356 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -21.569 tors. eta vs tors. theta energy: -45.052 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -470.307981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.307981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.307981 (E_RNA) where: Base-Base interactions energy: -322.403 where: short stacking energy: -152.972 Base-Backbone interact. energy: -0.009 local terms energy: -147.895822 where: bonds (distance) C4'-P energy: -25.289 bonds (distance) P-C4' energy: -28.848 flat angles C4'-P-C4' energy: -28.181 flat angles P-C4'-P energy: -20.818 tors. eta vs tors. theta energy: -44.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -475.834508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.834508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.941061 (E_RNA) where: Base-Base interactions energy: -334.908 where: short stacking energy: -151.139 Base-Backbone interact. energy: -0.029 local terms energy: -141.003388 where: bonds (distance) C4'-P energy: -23.786 bonds (distance) P-C4' energy: -20.550 flat angles C4'-P-C4' energy: -29.467 flat angles P-C4'-P energy: -21.755 tors. eta vs tors. theta energy: -45.445 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -434.345997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.345997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.368454 (E_RNA) where: Base-Base interactions energy: -299.947 where: short stacking energy: -128.246 Base-Backbone interact. energy: -0.257 local terms energy: -134.164311 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -26.669 flat angles P-C4'-P energy: -19.669 tors. eta vs tors. theta energy: -36.505 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -398.005942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.005942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.005942 (E_RNA) where: Base-Base interactions energy: -272.459 where: short stacking energy: -119.422 Base-Backbone interact. energy: -1.189 local terms energy: -124.358333 where: bonds (distance) C4'-P energy: -20.007 bonds (distance) P-C4' energy: -26.420 flat angles C4'-P-C4' energy: -29.403 flat angles P-C4'-P energy: -11.927 tors. eta vs tors. theta energy: -36.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -350.964190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.964190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.158554 (E_RNA) where: Base-Base interactions energy: -230.547 where: short stacking energy: -117.090 Base-Backbone interact. energy: -0.130 local terms energy: -120.481133 where: bonds (distance) C4'-P energy: -21.131 bonds (distance) P-C4' energy: -21.930 flat angles C4'-P-C4' energy: -25.130 flat angles P-C4'-P energy: -16.959 tors. eta vs tors. theta energy: -35.331 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: 1 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -316.989480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.989480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.198281 (E_RNA) where: Base-Base interactions energy: -205.236 where: short stacking energy: -96.604 Base-Backbone interact. energy: -0.262 local terms energy: -111.700428 where: bonds (distance) C4'-P energy: -29.541 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -23.750 flat angles P-C4'-P energy: -13.154 tors. eta vs tors. theta energy: -20.394 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: 9, replica: 8 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -283.093265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.093265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.133228 (E_RNA) where: Base-Base interactions energy: -188.773 where: short stacking energy: -88.849 Base-Backbone interact. energy: -0.189 local terms energy: -94.170862 where: bonds (distance) C4'-P energy: -17.376 bonds (distance) P-C4' energy: -22.514 flat angles C4'-P-C4' energy: -22.059 flat angles P-C4'-P energy: -16.219 tors. eta vs tors. theta energy: -16.002 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: 2 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -268.534811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.534811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.634565 (E_RNA) where: Base-Base interactions energy: -169.947 where: short stacking energy: -72.434 Base-Backbone interact. energy: -0.278 local terms energy: -98.409510 where: bonds (distance) C4'-P energy: -26.809 bonds (distance) P-C4' energy: -21.490 flat angles C4'-P-C4' energy: -27.501 flat angles P-C4'-P energy: -12.630 tors. eta vs tors. theta energy: -9.979 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -483.758997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.758997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.789520 (E_RNA) where: Base-Base interactions energy: -333.901 where: short stacking energy: -142.010 Base-Backbone interact. energy: -0.082 local terms energy: -149.806585 where: bonds (distance) C4'-P energy: -27.922 bonds (distance) P-C4' energy: -25.685 flat angles C4'-P-C4' energy: -33.606 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: -42.374 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -480.453601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.453601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.482766 (E_RNA) where: Base-Base interactions energy: -315.644 where: short stacking energy: -148.449 Base-Backbone interact. energy: -0.782 local terms energy: -164.056812 where: bonds (distance) C4'-P energy: -27.085 bonds (distance) P-C4' energy: -29.967 flat angles C4'-P-C4' energy: -34.977 flat angles P-C4'-P energy: -25.410 tors. eta vs tors. theta energy: -46.617 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -474.762922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.762922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.833576 (E_RNA) where: Base-Base interactions energy: -322.716 where: short stacking energy: -144.470 Base-Backbone interact. energy: -0.430 local terms energy: -151.687472 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -26.455 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -25.679 tors. eta vs tors. theta energy: -43.811 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: 3 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -461.369274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.369274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.486499 (E_RNA) where: Base-Base interactions energy: -321.610 where: short stacking energy: -137.030 Base-Backbone interact. energy: -0.111 local terms energy: -139.765471 where: bonds (distance) C4'-P energy: -26.816 bonds (distance) P-C4' energy: -24.068 flat angles C4'-P-C4' energy: -27.120 flat angles P-C4'-P energy: -19.166 tors. eta vs tors. theta energy: -42.595 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: 7 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -452.187522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.187522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.306556 (E_RNA) where: Base-Base interactions energy: -312.994 where: short stacking energy: -144.125 Base-Backbone interact. energy: -0.232 local terms energy: -139.081092 where: bonds (distance) C4'-P energy: -20.152 bonds (distance) P-C4' energy: -28.544 flat angles C4'-P-C4' energy: -28.544 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: -44.010 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: 5 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -424.416274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.416274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.575497 (E_RNA) where: Base-Base interactions energy: -293.997 where: short stacking energy: -127.697 Base-Backbone interact. energy: 0.568 local terms energy: -131.145942 where: bonds (distance) C4'-P energy: -22.339 bonds (distance) P-C4' energy: -27.423 flat angles C4'-P-C4' energy: -25.025 flat angles P-C4'-P energy: -20.471 tors. eta vs tors. theta energy: -35.887 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -364.543887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.543887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.601333 (E_RNA) where: Base-Base interactions energy: -238.545 where: short stacking energy: -114.494 Base-Backbone interact. energy: -0.306 local terms energy: -125.750283 where: bonds (distance) C4'-P energy: -18.030 bonds (distance) P-C4' energy: -30.225 flat angles C4'-P-C4' energy: -22.280 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -33.611 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: 1 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -291.666111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.666111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.032180 (E_RNA) where: Base-Base interactions energy: -177.732 where: short stacking energy: -81.573 Base-Backbone interact. energy: -0.468 local terms energy: -113.832457 where: bonds (distance) C4'-P energy: -26.630 bonds (distance) P-C4' energy: -23.850 flat angles C4'-P-C4' energy: -27.132 flat angles P-C4'-P energy: -20.827 tors. eta vs tors. theta energy: -15.393 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -318.800416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.800416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.922070 (E_RNA) where: Base-Base interactions energy: -208.440 where: short stacking energy: -97.655 Base-Backbone interact. energy: -0.150 local terms energy: -110.332385 where: bonds (distance) C4'-P energy: -19.845 bonds (distance) P-C4' energy: -27.534 flat angles C4'-P-C4' energy: -25.267 flat angles P-C4'-P energy: -14.593 tors. eta vs tors. theta energy: -23.092 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -316.505550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.505550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.740660 (E_RNA) where: Base-Base interactions energy: -213.392 where: short stacking energy: -101.647 Base-Backbone interact. energy: 0.165 local terms energy: -103.513499 where: bonds (distance) C4'-P energy: -16.569 bonds (distance) P-C4' energy: -23.403 flat angles C4'-P-C4' energy: -29.528 flat angles P-C4'-P energy: -15.129 tors. eta vs tors. theta energy: -18.883 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -488.934936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.934936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.031657 (E_RNA) where: Base-Base interactions energy: -329.195 where: short stacking energy: -155.738 Base-Backbone interact. energy: -0.007 local terms energy: -159.829408 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -30.255 flat angles C4'-P-C4' energy: -34.249 flat angles P-C4'-P energy: -24.144 tors. eta vs tors. theta energy: -44.739 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: 10 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -487.152752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.152752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.297114 (E_RNA) where: Base-Base interactions energy: -331.682 where: short stacking energy: -155.412 Base-Backbone interact. energy: -0.075 local terms energy: -155.539643 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -29.093 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -25.481 tors. eta vs tors. theta energy: -44.725 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: 197 Temperature: 1.000000 Total energy: -471.321551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.321551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.341913 (E_RNA) where: Base-Base interactions energy: -322.740 where: short stacking energy: -158.287 Base-Backbone interact. energy: -0.075 local terms energy: -148.526234 where: bonds (distance) C4'-P energy: -30.253 bonds (distance) P-C4' energy: -30.139 flat angles C4'-P-C4' energy: -23.784 flat angles P-C4'-P energy: -18.490 tors. eta vs tors. theta energy: -45.860 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -465.348693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.348693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.437089 (E_RNA) where: Base-Base interactions energy: -320.719 where: short stacking energy: -148.681 Base-Backbone interact. energy: -0.251 local terms energy: -144.467333 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -31.038 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -43.439 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: 7 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -436.644773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.644773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.675591 (E_RNA) where: Base-Base interactions energy: -300.558 where: short stacking energy: -134.756 Base-Backbone interact. energy: -0.787 local terms energy: -135.330664 where: bonds (distance) C4'-P energy: -23.414 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -31.205 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -37.496 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: 197 Temperature: 1.150000 Total energy: -452.576491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.576491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.968478 (E_RNA) where: Base-Base interactions energy: -313.531 where: short stacking energy: -146.020 Base-Backbone interact. energy: -0.977 local terms energy: -138.460540 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -25.695 flat angles C4'-P-C4' energy: -26.606 flat angles P-C4'-P energy: -16.261 tors. eta vs tors. theta energy: -42.020 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: 7, replica: 6 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -370.088533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.088533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.136055 (E_RNA) where: Base-Base interactions energy: -244.991 where: short stacking energy: -116.003 Base-Backbone interact. energy: -0.417 local terms energy: -124.728733 where: bonds (distance) C4'-P energy: -27.980 bonds (distance) P-C4' energy: -18.461 flat angles C4'-P-C4' energy: -28.068 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -28.052 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -320.535788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.535788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.794864 (E_RNA) where: Base-Base interactions energy: -201.709 where: short stacking energy: -102.577 Base-Backbone interact. energy: -0.840 local terms energy: -118.245558 where: bonds (distance) C4'-P energy: -28.418 bonds (distance) P-C4' energy: -21.710 flat angles C4'-P-C4' energy: -23.283 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -24.996 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: 9, replica: 2 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -296.947293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.947293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.098735 (E_RNA) where: Base-Base interactions energy: -197.026 where: short stacking energy: -86.924 Base-Backbone interact. energy: -0.552 local terms energy: -99.520577 where: bonds (distance) C4'-P energy: -20.868 bonds (distance) P-C4' energy: -21.434 flat angles C4'-P-C4' energy: -21.506 flat angles P-C4'-P energy: -13.098 tors. eta vs tors. theta energy: -22.614 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: 8 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -326.660343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.660343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.272190 (E_RNA) where: Base-Base interactions energy: -220.006 where: short stacking energy: -94.443 Base-Backbone interact. energy: -1.240 local terms energy: -106.026627 where: bonds (distance) C4'-P energy: -22.633 bonds (distance) P-C4' energy: -22.786 flat angles C4'-P-C4' energy: -23.442 flat angles P-C4'-P energy: -15.688 tors. eta vs tors. theta energy: -21.477 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: 1, replica: 10 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -488.597064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.597064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.601134 (E_RNA) where: Base-Base interactions energy: -333.537 where: short stacking energy: -159.150 Base-Backbone interact. energy: -0.039 local terms energy: -155.025148 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -27.107 flat angles C4'-P-C4' energy: -31.901 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: -45.618 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -484.792769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.792769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.817574 (E_RNA) where: Base-Base interactions energy: -336.819 where: short stacking energy: -156.977 Base-Backbone interact. energy: -0.057 local terms energy: -147.941611 where: bonds (distance) C4'-P energy: -20.340 bonds (distance) P-C4' energy: -29.725 flat angles C4'-P-C4' energy: -30.567 flat angles P-C4'-P energy: -21.382 tors. eta vs tors. theta energy: -45.928 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -475.012998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.012998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.155852 (E_RNA) where: Base-Base interactions energy: -324.732 where: short stacking energy: -143.850 Base-Backbone interact. energy: -0.080 local terms energy: -150.344386 where: bonds (distance) C4'-P energy: -26.488 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -29.120 flat angles P-C4'-P energy: -25.972 tors. eta vs tors. theta energy: -41.515 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: 9 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -464.025717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.025717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.031431 (E_RNA) where: Base-Base interactions energy: -327.828 where: short stacking energy: -149.234 Base-Backbone interact. energy: -0.001 local terms energy: -136.201875 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -24.132 flat angles C4'-P-C4' energy: -22.365 flat angles P-C4'-P energy: -21.832 tors. eta vs tors. theta energy: -44.655 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -457.737532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.737532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.737532 (E_RNA) where: Base-Base interactions energy: -314.343 where: short stacking energy: -139.278 Base-Backbone interact. energy: 0.747 local terms energy: -144.141021 where: bonds (distance) C4'-P energy: -24.763 bonds (distance) P-C4' energy: -24.765 flat angles C4'-P-C4' energy: -29.388 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -43.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -451.016055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.016055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.107874 (E_RNA) where: Base-Base interactions energy: -315.304 where: short stacking energy: -142.360 Base-Backbone interact. energy: -0.028 local terms energy: -135.776477 where: bonds (distance) C4'-P energy: -22.652 bonds (distance) P-C4' energy: -24.200 flat angles C4'-P-C4' energy: -24.704 flat angles P-C4'-P energy: -23.249 tors. eta vs tors. theta energy: -40.972 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: 6 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -379.911902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.911902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.011572 (E_RNA) where: Base-Base interactions energy: -255.405 where: short stacking energy: -109.703 Base-Backbone interact. energy: -0.048 local terms energy: -124.558400 where: bonds (distance) C4'-P energy: -18.350 bonds (distance) P-C4' energy: -30.692 flat angles C4'-P-C4' energy: -28.805 flat angles P-C4'-P energy: -18.467 tors. eta vs tors. theta energy: -28.244 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: 198 Temperature: 1.250000 Total energy: -320.726995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.726995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.836319 (E_RNA) where: Base-Base interactions energy: -201.327 where: short stacking energy: -90.933 Base-Backbone interact. energy: -1.248 local terms energy: -118.261358 where: bonds (distance) C4'-P energy: -23.429 bonds (distance) P-C4' energy: -25.670 flat angles C4'-P-C4' energy: -26.179 flat angles P-C4'-P energy: -19.764 tors. eta vs tors. theta energy: -23.219 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: 8 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -333.490997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.490997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.592365 (E_RNA) where: Base-Base interactions energy: -229.270 where: short stacking energy: -97.389 Base-Backbone interact. energy: 0.218 local terms energy: -104.540598 where: bonds (distance) C4'-P energy: -17.634 bonds (distance) P-C4' energy: -21.871 flat angles C4'-P-C4' energy: -23.440 flat angles P-C4'-P energy: -13.270 tors. eta vs tors. theta energy: -28.326 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -275.781983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.781983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.815702 (E_RNA) where: Base-Base interactions energy: -186.403 where: short stacking energy: -88.273 Base-Backbone interact. energy: 0.499 local terms energy: -89.911414 where: bonds (distance) C4'-P energy: -23.385 bonds (distance) P-C4' energy: -22.637 flat angles C4'-P-C4' energy: -16.208 flat angles P-C4'-P energy: -11.954 tors. eta vs tors. theta energy: -15.727 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: 199 Temperature: 0.900000 Total energy: -495.943092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.943092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.965441 (E_RNA) where: Base-Base interactions energy: -345.263 where: short stacking energy: -158.431 Base-Backbone interact. energy: -0.048 local terms energy: -150.653969 where: bonds (distance) C4'-P energy: -27.396 bonds (distance) P-C4' energy: -26.830 flat angles C4'-P-C4' energy: -30.154 flat angles P-C4'-P energy: -19.547 tors. eta vs tors. theta energy: -46.727 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: 199 Temperature: 0.950000 Total energy: -477.777464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.777464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.813440 (E_RNA) where: Base-Base interactions energy: -336.670 where: short stacking energy: -148.353 Base-Backbone interact. energy: -0.001 local terms energy: -141.142706 where: bonds (distance) C4'-P energy: -24.826 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -28.797 flat angles P-C4'-P energy: -19.442 tors. eta vs tors. theta energy: -42.394 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: 4 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -475.744914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.744914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.841541 (E_RNA) where: Base-Base interactions energy: -324.743 where: short stacking energy: -142.851 Base-Backbone interact. energy: 0.215 local terms energy: -151.314275 where: bonds (distance) C4'-P energy: -27.998 bonds (distance) P-C4' energy: -23.228 flat angles C4'-P-C4' energy: -30.859 flat angles P-C4'-P energy: -24.829 tors. eta vs tors. theta energy: -44.401 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: 9 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -462.120459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.120459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.284406 (E_RNA) where: Base-Base interactions energy: -312.429 where: short stacking energy: -150.527 Base-Backbone interact. energy: -0.057 local terms energy: -149.797943 where: bonds (distance) C4'-P energy: -24.428 bonds (distance) P-C4' energy: -24.709 flat angles C4'-P-C4' energy: -31.310 flat angles P-C4'-P energy: -25.317 tors. eta vs tors. theta energy: -44.034 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -396.699697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.699697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.699697 (E_RNA) where: Base-Base interactions energy: -266.055 where: short stacking energy: -116.164 Base-Backbone interact. energy: -0.253 local terms energy: -130.391264 where: bonds (distance) C4'-P energy: -26.134 bonds (distance) P-C4' energy: -25.327 flat angles C4'-P-C4' energy: -23.849 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -31.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -448.889630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.889630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.914478 (E_RNA) where: Base-Base interactions energy: -306.920 where: short stacking energy: -142.248 Base-Backbone interact. energy: -1.067 local terms energy: -140.927585 where: bonds (distance) C4'-P energy: -22.093 bonds (distance) P-C4' energy: -27.242 flat angles C4'-P-C4' energy: -29.531 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -39.750 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -369.580789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.580789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.698899 (E_RNA) where: Base-Base interactions energy: -258.918 where: short stacking energy: -114.248 Base-Backbone interact. energy: 0.405 local terms energy: -111.186090 where: bonds (distance) C4'-P energy: -22.030 bonds (distance) P-C4' energy: -17.134 flat angles C4'-P-C4' energy: -21.909 flat angles P-C4'-P energy: -18.266 tors. eta vs tors. theta energy: -31.847 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -367.405491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.405491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.409697 (E_RNA) where: Base-Base interactions energy: -247.703 where: short stacking energy: -105.868 Base-Backbone interact. energy: -1.007 local terms energy: -118.699274 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -20.062 flat angles C4'-P-C4' energy: -29.447 flat angles P-C4'-P energy: -19.093 tors. eta vs tors. theta energy: -28.007 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -289.234640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.234640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.283110 (E_RNA) where: Base-Base interactions energy: -183.793 where: short stacking energy: -83.548 Base-Backbone interact. energy: 0.785 local terms energy: -106.275152 where: bonds (distance) C4'-P energy: -24.328 bonds (distance) P-C4' energy: -27.971 flat angles C4'-P-C4' energy: -20.539 flat angles P-C4'-P energy: -18.777 tors. eta vs tors. theta energy: -14.660 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: 2 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -274.203124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.203124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.257335 (E_RNA) where: Base-Base interactions energy: -184.841 where: short stacking energy: -83.478 Base-Backbone interact. energy: -0.843 local terms energy: -88.572852 where: bonds (distance) C4'-P energy: -12.909 bonds (distance) P-C4' energy: -23.623 flat angles C4'-P-C4' energy: -22.253 flat angles P-C4'-P energy: -13.693 tors. eta vs tors. theta energy: -16.095 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -494.390190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.390190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.390190 (E_RNA) where: Base-Base interactions energy: -338.523 where: short stacking energy: -157.722 Base-Backbone interact. energy: -1.340 local terms energy: -154.527346 where: bonds (distance) C4'-P energy: -28.860 bonds (distance) P-C4' energy: -24.513 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -23.980 tors. eta vs tors. theta energy: -45.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -482.981583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.981583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.031551 (E_RNA) where: Base-Base interactions energy: -338.555 where: short stacking energy: -156.439 Base-Backbone interact. energy: -0.003 local terms energy: -144.473590 where: bonds (distance) C4'-P energy: -26.466 bonds (distance) P-C4' energy: -21.837 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -18.182 tors. eta vs tors. theta energy: -48.007 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: 200 Temperature: 1.000000 Total energy: -470.779350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.779350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.992663 (E_RNA) where: Base-Base interactions energy: -322.181 where: short stacking energy: -152.002 Base-Backbone interact. energy: -0.006 local terms energy: -148.804894 where: bonds (distance) C4'-P energy: -25.894 bonds (distance) P-C4' energy: -29.658 flat angles C4'-P-C4' energy: -30.801 flat angles P-C4'-P energy: -19.360 tors. eta vs tors. theta energy: -43.092 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -467.228516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.228516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.286993 (E_RNA) where: Base-Base interactions energy: -328.492 where: short stacking energy: -149.190 Base-Backbone interact. energy: -0.053 local terms energy: -138.741503 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -25.178 flat angles C4'-P-C4' energy: -27.636 flat angles P-C4'-P energy: -17.517 tors. eta vs tors. theta energy: -43.318 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: 7 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -440.116180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.116180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.273342 (E_RNA) where: Base-Base interactions energy: -303.407 where: short stacking energy: -131.745 Base-Backbone interact. energy: -0.240 local terms energy: -136.626207 where: bonds (distance) C4'-P energy: -23.731 bonds (distance) P-C4' energy: -28.356 flat angles C4'-P-C4' energy: -26.470 flat angles P-C4'-P energy: -17.574 tors. eta vs tors. theta energy: -40.494 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: 5 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -402.498300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.498300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.501082 (E_RNA) where: Base-Base interactions energy: -267.037 where: short stacking energy: -118.739 Base-Backbone interact. energy: -1.257 local terms energy: -134.206642 where: bonds (distance) C4'-P energy: -27.473 bonds (distance) P-C4' energy: -22.120 flat angles C4'-P-C4' energy: -34.678 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -30.490 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -386.418530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.418530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.616453 (E_RNA) where: Base-Base interactions energy: -272.543 where: short stacking energy: -119.442 Base-Backbone interact. energy: 0.464 local terms energy: -114.537603 where: bonds (distance) C4'-P energy: -21.989 bonds (distance) P-C4' energy: -20.951 flat angles C4'-P-C4' energy: -26.270 flat angles P-C4'-P energy: -16.862 tors. eta vs tors. theta energy: -28.466 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: 8 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -336.709679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.709679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.709679 (E_RNA) where: Base-Base interactions energy: -229.993 where: short stacking energy: -106.229 Base-Backbone interact. energy: -0.282 local terms energy: -106.435524 where: bonds (distance) C4'-P energy: -17.780 bonds (distance) P-C4' energy: -16.091 flat angles C4'-P-C4' energy: -26.942 flat angles P-C4'-P energy: -17.619 tors. eta vs tors. theta energy: -28.004 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -302.112289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.112289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.177152 (E_RNA) where: Base-Base interactions energy: -198.972 where: short stacking energy: -95.046 Base-Backbone interact. energy: -0.222 local terms energy: -102.982815 where: bonds (distance) C4'-P energy: -18.325 bonds (distance) P-C4' energy: -21.917 flat angles C4'-P-C4' energy: -21.907 flat angles P-C4'-P energy: -15.365 tors. eta vs tors. theta energy: -25.470 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: 1 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -313.125700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.125700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.442864 (E_RNA) where: Base-Base interactions energy: -216.036 where: short stacking energy: -88.295 Base-Backbone interact. energy: -2.537 local terms energy: -94.870324 where: bonds (distance) C4'-P energy: -23.791 bonds (distance) P-C4' energy: -11.654 flat angles C4'-P-C4' energy: -28.649 flat angles P-C4'-P energy: -16.534 tors. eta vs tors. theta energy: -14.242 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -493.117933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.117933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.227703 (E_RNA) where: Base-Base interactions energy: -331.190 where: short stacking energy: -152.010 Base-Backbone interact. energy: -0.002 local terms energy: -162.036243 where: bonds (distance) C4'-P energy: -29.810 bonds (distance) P-C4' energy: -32.159 flat angles C4'-P-C4' energy: -32.605 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -45.388 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: 3 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -470.340836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.340836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.340836 (E_RNA) where: Base-Base interactions energy: -326.587 where: short stacking energy: -143.918 Base-Backbone interact. energy: -0.044 local terms energy: -143.710189 where: bonds (distance) C4'-P energy: -25.807 bonds (distance) P-C4' energy: -23.333 flat angles C4'-P-C4' energy: -29.888 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -41.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -472.891688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.891688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.902881 (E_RNA) where: Base-Base interactions energy: -338.083 where: short stacking energy: -149.657 Base-Backbone interact. energy: -0.070 local terms energy: -134.750773 where: bonds (distance) C4'-P energy: -21.630 bonds (distance) P-C4' energy: -23.909 flat angles C4'-P-C4' energy: -27.474 flat angles P-C4'-P energy: -17.395 tors. eta vs tors. theta energy: -44.343 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: 4, replica: 7 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -462.074435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.074435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.108701 (E_RNA) where: Base-Base interactions energy: -316.498 where: short stacking energy: -143.361 Base-Backbone interact. energy: -0.092 local terms energy: -145.519337 where: bonds (distance) C4'-P energy: -26.940 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -29.395 flat angles P-C4'-P energy: -21.158 tors. eta vs tors. theta energy: -40.912 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -458.049411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.049411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.116477 (E_RNA) where: Base-Base interactions energy: -316.428 where: short stacking energy: -147.241 Base-Backbone interact. energy: -0.496 local terms energy: -141.192631 where: bonds (distance) C4'-P energy: -24.038 bonds (distance) P-C4' energy: -29.778 flat angles C4'-P-C4' energy: -29.644 flat angles P-C4'-P energy: -17.685 tors. eta vs tors. theta energy: -40.048 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: 5 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -404.431867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.431867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.573224 (E_RNA) where: Base-Base interactions energy: -280.935 where: short stacking energy: -126.376 Base-Backbone interact. energy: -0.807 local terms energy: -122.831256 where: bonds (distance) C4'-P energy: -23.145 bonds (distance) P-C4' energy: -18.114 flat angles C4'-P-C4' energy: -27.496 flat angles P-C4'-P energy: -15.265 tors. eta vs tors. theta energy: -38.812 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -357.839677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.839677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.068208 (E_RNA) where: Base-Base interactions energy: -241.036 where: short stacking energy: -113.482 Base-Backbone interact. energy: -0.010 local terms energy: -117.021885 where: bonds (distance) C4'-P energy: -19.769 bonds (distance) P-C4' energy: -22.559 flat angles C4'-P-C4' energy: -25.142 flat angles P-C4'-P energy: -20.406 tors. eta vs tors. theta energy: -29.146 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: 8, replica: 8 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -323.916217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.916217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.967193 (E_RNA) where: Base-Base interactions energy: -222.979 where: short stacking energy: -100.518 Base-Backbone interact. energy: -0.757 local terms energy: -100.231584 where: bonds (distance) C4'-P energy: -18.558 bonds (distance) P-C4' energy: -19.465 flat angles C4'-P-C4' energy: -20.926 flat angles P-C4'-P energy: -19.017 tors. eta vs tors. theta energy: -22.266 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: 2 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -292.478206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.478206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.541642 (E_RNA) where: Base-Base interactions energy: -197.097 where: short stacking energy: -84.935 Base-Backbone interact. energy: 0.035 local terms energy: -95.479250 where: bonds (distance) C4'-P energy: -23.202 bonds (distance) P-C4' energy: -20.195 flat angles C4'-P-C4' energy: -27.034 flat angles P-C4'-P energy: -5.683 tors. eta vs tors. theta energy: -19.365 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -297.327315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.327315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.461881 (E_RNA) where: Base-Base interactions energy: -193.893 where: short stacking energy: -81.379 Base-Backbone interact. energy: 0.068 local terms energy: -103.637142 where: bonds (distance) C4'-P energy: -25.591 bonds (distance) P-C4' energy: -22.833 flat angles C4'-P-C4' energy: -20.944 flat angles P-C4'-P energy: -14.801 tors. eta vs tors. theta energy: -19.468 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: 10 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -487.568287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.568287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.703791 (E_RNA) where: Base-Base interactions energy: -340.192 where: short stacking energy: -155.810 Base-Backbone interact. energy: -0.716 local terms energy: -146.795431 where: bonds (distance) C4'-P energy: -27.317 bonds (distance) P-C4' energy: -24.891 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -20.548 tors. eta vs tors. theta energy: -43.749 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -479.821041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.821041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.827630 (E_RNA) where: Base-Base interactions energy: -325.496 where: short stacking energy: -143.481 Base-Backbone interact. energy: -0.499 local terms energy: -153.832737 where: bonds (distance) C4'-P energy: -23.107 bonds (distance) P-C4' energy: -28.036 flat angles C4'-P-C4' energy: -33.170 flat angles P-C4'-P energy: -25.865 tors. eta vs tors. theta energy: -43.655 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -476.983764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.983764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.075652 (E_RNA) where: Base-Base interactions energy: -328.408 where: short stacking energy: -146.657 Base-Backbone interact. energy: -0.365 local terms energy: -148.303366 where: bonds (distance) C4'-P energy: -26.733 bonds (distance) P-C4' energy: -26.157 flat angles C4'-P-C4' energy: -31.037 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: -44.828 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: 7 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -462.438860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.438860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.459660 (E_RNA) where: Base-Base interactions energy: -327.309 where: short stacking energy: -149.335 Base-Backbone interact. energy: -0.055 local terms energy: -135.096025 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -24.601 flat angles C4'-P-C4' energy: -29.622 flat angles P-C4'-P energy: -16.709 tors. eta vs tors. theta energy: -43.174 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -407.603834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.603834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.659120 (E_RNA) where: Base-Base interactions energy: -277.951 where: short stacking energy: -133.447 Base-Backbone interact. energy: -0.089 local terms energy: -129.619911 where: bonds (distance) C4'-P energy: -21.274 bonds (distance) P-C4' energy: -26.554 flat angles C4'-P-C4' energy: -24.688 flat angles P-C4'-P energy: -20.363 tors. eta vs tors. theta energy: -36.741 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -440.717301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.717301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.958060 (E_RNA) where: Base-Base interactions energy: -306.784 where: short stacking energy: -134.522 Base-Backbone interact. energy: -0.000 local terms energy: -134.173593 where: bonds (distance) C4'-P energy: -26.176 bonds (distance) P-C4' energy: -20.083 flat angles C4'-P-C4' energy: -28.171 flat angles P-C4'-P energy: -18.782 tors. eta vs tors. theta energy: -40.961 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: 6 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -400.593609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.593609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.684491 (E_RNA) where: Base-Base interactions energy: -281.230 where: short stacking energy: -124.132 Base-Backbone interact. energy: -1.210 local terms energy: -118.244166 where: bonds (distance) C4'-P energy: -22.606 bonds (distance) P-C4' energy: -28.713 flat angles C4'-P-C4' energy: -21.404 flat angles P-C4'-P energy: -15.723 tors. eta vs tors. theta energy: -29.797 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: 8 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -319.502284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.502284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.502284 (E_RNA) where: Base-Base interactions energy: -208.005 where: short stacking energy: -93.152 Base-Backbone interact. energy: -0.554 local terms energy: -110.943430 where: bonds (distance) C4'-P energy: -26.018 bonds (distance) P-C4' energy: -23.858 flat angles C4'-P-C4' energy: -25.278 flat angles P-C4'-P energy: -15.418 tors. eta vs tors. theta energy: -20.373 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -303.009564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.009564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.316665 (E_RNA) where: Base-Base interactions energy: -200.213 where: short stacking energy: -75.124 Base-Backbone interact. energy: -0.164 local terms energy: -102.939374 where: bonds (distance) C4'-P energy: -21.998 bonds (distance) P-C4' energy: -26.879 flat angles C4'-P-C4' energy: -18.350 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -12.639 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: 10, replica: 1 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -281.732729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.732729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.750027 (E_RNA) where: Base-Base interactions energy: -175.619 where: short stacking energy: -74.379 Base-Backbone interact. energy: -0.412 local terms energy: -105.719735 where: bonds (distance) C4'-P energy: -21.979 bonds (distance) P-C4' energy: -27.132 flat angles C4'-P-C4' energy: -26.020 flat angles P-C4'-P energy: -10.096 tors. eta vs tors. theta energy: -20.493 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -489.436418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.436418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.457042 (E_RNA) where: Base-Base interactions energy: -338.980 where: short stacking energy: -154.989 Base-Backbone interact. energy: -0.007 local terms energy: -150.469940 where: bonds (distance) C4'-P energy: -24.030 bonds (distance) P-C4' energy: -29.489 flat angles C4'-P-C4' energy: -28.683 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -44.805 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: 9 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -487.096762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.096762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.159546 (E_RNA) where: Base-Base interactions energy: -330.947 where: short stacking energy: -143.889 Base-Backbone interact. energy: -0.904 local terms energy: -155.309438 where: bonds (distance) C4'-P energy: -30.074 bonds (distance) P-C4' energy: -28.325 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -19.146 tors. eta vs tors. theta energy: -46.718 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: 203 Temperature: 1.000000 Total energy: -467.212200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.212200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.336514 (E_RNA) where: Base-Base interactions energy: -319.983 where: short stacking energy: -142.811 Base-Backbone interact. energy: -0.001 local terms energy: -147.352927 where: bonds (distance) C4'-P energy: -27.823 bonds (distance) P-C4' energy: -24.897 flat angles C4'-P-C4' energy: -26.992 flat angles P-C4'-P energy: -23.648 tors. eta vs tors. theta energy: -43.993 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: 203 Temperature: 1.050000 Total energy: -460.790579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.790579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.914988 (E_RNA) where: Base-Base interactions energy: -323.243 where: short stacking energy: -147.563 Base-Backbone interact. energy: 0.292 local terms energy: -137.963932 where: bonds (distance) C4'-P energy: -21.547 bonds (distance) P-C4' energy: -25.301 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -38.941 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -411.939761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.939761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.966786 (E_RNA) where: Base-Base interactions energy: -281.981 where: short stacking energy: -129.199 Base-Backbone interact. energy: -0.258 local terms energy: -129.728248 where: bonds (distance) C4'-P energy: -18.637 bonds (distance) P-C4' energy: -30.536 flat angles C4'-P-C4' energy: -32.663 flat angles P-C4'-P energy: -14.866 tors. eta vs tors. theta energy: -33.027 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: 6 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -433.024854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.024854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.049879 (E_RNA) where: Base-Base interactions energy: -300.758 where: short stacking energy: -133.037 Base-Backbone interact. energy: -0.005 local terms energy: -132.287321 where: bonds (distance) C4'-P energy: -21.011 bonds (distance) P-C4' energy: -21.131 flat angles C4'-P-C4' energy: -29.238 flat angles P-C4'-P energy: -21.248 tors. eta vs tors. theta energy: -39.659 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -397.486117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.486117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.510682 (E_RNA) where: Base-Base interactions energy: -266.376 where: short stacking energy: -121.903 Base-Backbone interact. energy: -0.233 local terms energy: -130.901707 where: bonds (distance) C4'-P energy: -23.587 bonds (distance) P-C4' energy: -21.842 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -18.570 tors. eta vs tors. theta energy: -36.436 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: 8 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -333.995067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.995067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.003126 (E_RNA) where: Base-Base interactions energy: -231.031 where: short stacking energy: -102.904 Base-Backbone interact. energy: -0.571 local terms energy: -102.400902 where: bonds (distance) C4'-P energy: -30.760 bonds (distance) P-C4' energy: -24.679 flat angles C4'-P-C4' energy: -13.562 flat angles P-C4'-P energy: -13.613 tors. eta vs tors. theta energy: -19.788 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: 2 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -292.907090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.907090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.968409 (E_RNA) where: Base-Base interactions energy: -199.211 where: short stacking energy: -79.473 Base-Backbone interact. energy: 0.196 local terms energy: -93.953690 where: bonds (distance) C4'-P energy: -21.820 bonds (distance) P-C4' energy: -21.773 flat angles C4'-P-C4' energy: -20.708 flat angles P-C4'-P energy: -14.196 tors. eta vs tors. theta energy: -15.456 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: 1 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -270.252311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.252311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.456427 (E_RNA) where: Base-Base interactions energy: -174.908 where: short stacking energy: -77.331 Base-Backbone interact. energy: -0.445 local terms energy: -95.103896 where: bonds (distance) C4'-P energy: -18.048 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -20.671 flat angles P-C4'-P energy: -16.412 tors. eta vs tors. theta energy: -15.878 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: 10 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -491.413178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.413178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.485318 (E_RNA) where: Base-Base interactions energy: -334.118 where: short stacking energy: -157.853 Base-Backbone interact. energy: -0.064 local terms energy: -157.303939 where: bonds (distance) C4'-P energy: -28.544 bonds (distance) P-C4' energy: -29.933 flat angles C4'-P-C4' energy: -29.650 flat angles P-C4'-P energy: -22.781 tors. eta vs tors. theta energy: -46.396 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -486.147587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.147587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.566295 (E_RNA) where: Base-Base interactions energy: -330.649 where: short stacking energy: -161.427 Base-Backbone interact. energy: -0.249 local terms energy: -155.668584 where: bonds (distance) C4'-P energy: -25.165 bonds (distance) P-C4' energy: -26.564 flat angles C4'-P-C4' energy: -31.690 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -48.587 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -471.838455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.838455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.979112 (E_RNA) where: Base-Base interactions energy: -320.689 where: short stacking energy: -147.172 Base-Backbone interact. energy: -0.632 local terms energy: -150.658481 where: bonds (distance) C4'-P energy: -29.332 bonds (distance) P-C4' energy: -27.552 flat angles C4'-P-C4' energy: -29.348 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: -43.177 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: 7 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -455.769755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.769755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.785366 (E_RNA) where: Base-Base interactions energy: -314.875 where: short stacking energy: -151.754 Base-Backbone interact. energy: -0.053 local terms energy: -140.856887 where: bonds (distance) C4'-P energy: -28.948 bonds (distance) P-C4' energy: -19.574 flat angles C4'-P-C4' energy: -30.037 flat angles P-C4'-P energy: -18.151 tors. eta vs tors. theta energy: -44.146 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -445.187488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.187488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.199527 (E_RNA) where: Base-Base interactions energy: -312.062 where: short stacking energy: -137.865 Base-Backbone interact. energy: 0.127 local terms energy: -133.264512 where: bonds (distance) C4'-P energy: -23.860 bonds (distance) P-C4' energy: -24.287 flat angles C4'-P-C4' energy: -25.476 flat angles P-C4'-P energy: -19.793 tors. eta vs tors. theta energy: -39.849 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -410.075294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.075294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.155593 (E_RNA) where: Base-Base interactions energy: -278.481 where: short stacking energy: -126.174 Base-Backbone interact. energy: -0.186 local terms energy: -131.488043 where: bonds (distance) C4'-P energy: -23.733 bonds (distance) P-C4' energy: -24.656 flat angles C4'-P-C4' energy: -30.995 flat angles P-C4'-P energy: -20.186 tors. eta vs tors. theta energy: -31.918 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: 204 Temperature: 1.200000 Total energy: -417.605058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.605058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.609944 (E_RNA) where: Base-Base interactions energy: -279.773 where: short stacking energy: -132.549 Base-Backbone interact. energy: -0.160 local terms energy: -137.676948 where: bonds (distance) C4'-P energy: -21.464 bonds (distance) P-C4' energy: -28.135 flat angles C4'-P-C4' energy: -28.437 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -38.126 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: 204 Temperature: 1.250000 Total energy: -346.006809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.006809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.320670 (E_RNA) where: Base-Base interactions energy: -229.344 where: short stacking energy: -117.041 Base-Backbone interact. energy: -0.331 local terms energy: -116.645850 where: bonds (distance) C4'-P energy: -28.104 bonds (distance) P-C4' energy: -21.517 flat angles C4'-P-C4' energy: -24.918 flat angles P-C4'-P energy: -13.063 tors. eta vs tors. theta energy: -29.043 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: 9, replica: 1 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -303.299011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.299011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.382693 (E_RNA) where: Base-Base interactions energy: -207.967 where: short stacking energy: -80.608 Base-Backbone interact. energy: 0.185 local terms energy: -95.600153 where: bonds (distance) C4'-P energy: -19.953 bonds (distance) P-C4' energy: -22.446 flat angles C4'-P-C4' energy: -24.944 flat angles P-C4'-P energy: -15.464 tors. eta vs tors. theta energy: -12.793 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: 10, replica: 2 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -305.177164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.177164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.180392 (E_RNA) where: Base-Base interactions energy: -190.281 where: short stacking energy: -77.063 Base-Backbone interact. energy: -0.418 local terms energy: -114.480965 where: bonds (distance) C4'-P energy: -28.523 bonds (distance) P-C4' energy: -29.844 flat angles C4'-P-C4' energy: -21.700 flat angles P-C4'-P energy: -19.746 tors. eta vs tors. theta energy: -14.668 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -489.214188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.214188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.372179 (E_RNA) where: Base-Base interactions energy: -326.678 where: short stacking energy: -151.902 Base-Backbone interact. energy: -0.019 local terms energy: -162.675368 where: bonds (distance) C4'-P energy: -28.569 bonds (distance) P-C4' energy: -30.621 flat angles C4'-P-C4' energy: -32.778 flat angles P-C4'-P energy: -22.144 tors. eta vs tors. theta energy: -48.563 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: 9 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -490.734304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.734304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.774532 (E_RNA) where: Base-Base interactions energy: -327.313 where: short stacking energy: -147.588 Base-Backbone interact. energy: -0.030 local terms energy: -163.431487 where: bonds (distance) C4'-P energy: -32.910 bonds (distance) P-C4' energy: -28.014 flat angles C4'-P-C4' energy: -32.545 flat angles P-C4'-P energy: -23.317 tors. eta vs tors. theta energy: -46.647 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: 3 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -458.449784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.449784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.902811 (E_RNA) where: Base-Base interactions energy: -310.295 where: short stacking energy: -139.047 Base-Backbone interact. energy: -0.787 local terms energy: -147.820706 where: bonds (distance) C4'-P energy: -22.787 bonds (distance) P-C4' energy: -32.048 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -22.795 tors. eta vs tors. theta energy: -39.198 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: 6 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -461.402146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.402146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.704564 (E_RNA) where: Base-Base interactions energy: -319.851 where: short stacking energy: -144.334 Base-Backbone interact. energy: -0.004 local terms energy: -141.849599 where: bonds (distance) C4'-P energy: -22.809 bonds (distance) P-C4' energy: -29.672 flat angles C4'-P-C4' energy: -26.945 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -40.153 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: 5, replica: 7 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -424.412288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.412288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.508625 (E_RNA) where: Base-Base interactions energy: -294.213 where: short stacking energy: -130.317 Base-Backbone interact. energy: -0.397 local terms energy: -129.898587 where: bonds (distance) C4'-P energy: -22.804 bonds (distance) P-C4' energy: -27.920 flat angles C4'-P-C4' energy: -26.887 flat angles P-C4'-P energy: -17.936 tors. eta vs tors. theta energy: -34.351 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -444.107030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.107030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.155694 (E_RNA) where: Base-Base interactions energy: -312.792 where: short stacking energy: -135.853 Base-Backbone interact. energy: -0.970 local terms energy: -130.392991 where: bonds (distance) C4'-P energy: -19.901 bonds (distance) P-C4' energy: -24.819 flat angles C4'-P-C4' energy: -24.128 flat angles P-C4'-P energy: -20.326 tors. eta vs tors. theta energy: -41.218 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: 5 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -404.149054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.149054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.474617 (E_RNA) where: Base-Base interactions energy: -268.058 where: short stacking energy: -122.323 Base-Backbone interact. energy: -0.301 local terms energy: -136.115467 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -26.187 flat angles C4'-P-C4' energy: -27.448 flat angles P-C4'-P energy: -18.602 tors. eta vs tors. theta energy: -38.026 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: 8, replica: 8 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -344.669854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.669854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.750121 (E_RNA) where: Base-Base interactions energy: -234.428 where: short stacking energy: -103.818 Base-Backbone interact. energy: -0.255 local terms energy: -110.066851 where: bonds (distance) C4'-P energy: -22.708 bonds (distance) P-C4' energy: -24.620 flat angles C4'-P-C4' energy: -22.626 flat angles P-C4'-P energy: -14.726 tors. eta vs tors. theta energy: -25.386 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: 1 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -308.714197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.714197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.770535 (E_RNA) where: Base-Base interactions energy: -200.185 where: short stacking energy: -94.626 Base-Backbone interact. energy: -0.390 local terms energy: -108.194646 where: bonds (distance) C4'-P energy: -23.339 bonds (distance) P-C4' energy: -15.596 flat angles C4'-P-C4' energy: -25.288 flat angles P-C4'-P energy: -19.303 tors. eta vs tors. theta energy: -24.668 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -268.077367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.077367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.169731 (E_RNA) where: Base-Base interactions energy: -166.929 where: short stacking energy: -77.191 Base-Backbone interact. energy: -1.236 local terms energy: -100.004486 where: bonds (distance) C4'-P energy: -24.072 bonds (distance) P-C4' energy: -23.569 flat angles C4'-P-C4' energy: -27.609 flat angles P-C4'-P energy: -13.282 tors. eta vs tors. theta energy: -11.473 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -481.228616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.228616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.302290 (E_RNA) where: Base-Base interactions energy: -325.357 where: short stacking energy: -145.754 Base-Backbone interact. energy: -0.056 local terms energy: -155.889105 where: bonds (distance) C4'-P energy: -28.440 bonds (distance) P-C4' energy: -28.999 flat angles C4'-P-C4' energy: -32.349 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: -44.078 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: 9 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -479.304283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.304283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.336937 (E_RNA) where: Base-Base interactions energy: -330.919 where: short stacking energy: -151.032 Base-Backbone interact. energy: -0.066 local terms energy: -148.352095 where: bonds (distance) C4'-P energy: -27.267 bonds (distance) P-C4' energy: -23.494 flat angles C4'-P-C4' energy: -29.554 flat angles P-C4'-P energy: -23.786 tors. eta vs tors. theta energy: -44.251 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: 206 Temperature: 1.000000 Total energy: -478.247101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.247101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.381003 (E_RNA) where: Base-Base interactions energy: -327.894 where: short stacking energy: -156.098 Base-Backbone interact. energy: -0.147 local terms energy: -150.340004 where: bonds (distance) C4'-P energy: -29.753 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -31.788 flat angles P-C4'-P energy: -19.670 tors. eta vs tors. theta energy: -43.891 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: 4, replica: 3 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -441.888726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.888726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.895025 (E_RNA) where: Base-Base interactions energy: -300.446 where: short stacking energy: -137.622 Base-Backbone interact. energy: -0.393 local terms energy: -141.055735 where: bonds (distance) C4'-P energy: -28.350 bonds (distance) P-C4' energy: -22.955 flat angles C4'-P-C4' energy: -27.808 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: -40.951 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -457.903232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.903232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.910805 (E_RNA) where: Base-Base interactions energy: -304.251 where: short stacking energy: -139.566 Base-Backbone interact. energy: -1.259 local terms energy: -152.400336 where: bonds (distance) C4'-P energy: -30.170 bonds (distance) P-C4' energy: -30.679 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -22.016 tors. eta vs tors. theta energy: -40.230 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: 206 Temperature: 1.150000 Total energy: -415.864691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.864691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.140898 (E_RNA) where: Base-Base interactions energy: -279.764 where: short stacking energy: -121.429 Base-Backbone interact. energy: -0.953 local terms energy: -135.424679 where: bonds (distance) C4'-P energy: -19.850 bonds (distance) P-C4' energy: -24.622 flat angles C4'-P-C4' energy: -33.026 flat angles P-C4'-P energy: -21.417 tors. eta vs tors. theta energy: -36.510 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -404.051610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.051610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.086849 (E_RNA) where: Base-Base interactions energy: -265.160 where: short stacking energy: -125.102 Base-Backbone interact. energy: -0.133 local terms energy: -138.793642 where: bonds (distance) C4'-P energy: -32.864 bonds (distance) P-C4' energy: -26.095 flat angles C4'-P-C4' energy: -29.600 flat angles P-C4'-P energy: -13.921 tors. eta vs tors. theta energy: -36.314 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: 8 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -353.504337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.504337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.638860 (E_RNA) where: Base-Base interactions energy: -242.830 where: short stacking energy: -113.793 Base-Backbone interact. energy: 0.162 local terms energy: -110.970611 where: bonds (distance) C4'-P energy: -27.263 bonds (distance) P-C4' energy: -15.818 flat angles C4'-P-C4' energy: -18.651 flat angles P-C4'-P energy: -19.212 tors. eta vs tors. theta energy: -30.027 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -295.115203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.115203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.203562 (E_RNA) where: Base-Base interactions energy: -190.694 where: short stacking energy: -82.024 Base-Backbone interact. energy: -0.275 local terms energy: -104.234247 where: bonds (distance) C4'-P energy: -21.442 bonds (distance) P-C4' energy: -23.751 flat angles C4'-P-C4' energy: -21.322 flat angles P-C4'-P energy: -18.748 tors. eta vs tors. theta energy: -18.972 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: 2 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -289.456373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.456373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.720537 (E_RNA) where: Base-Base interactions energy: -189.871 where: short stacking energy: -86.431 Base-Backbone interact. energy: 3.703 local terms energy: -103.552652 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -19.900 flat angles C4'-P-C4' energy: -22.263 flat angles P-C4'-P energy: -17.247 tors. eta vs tors. theta energy: -19.216 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: 1, replica: 10 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -493.302375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.302375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.406300 (E_RNA) where: Base-Base interactions energy: -340.783 where: short stacking energy: -158.762 Base-Backbone interact. energy: -0.249 local terms energy: -152.374487 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -26.873 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -21.279 tors. eta vs tors. theta energy: -46.463 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: 9 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -487.890730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.890730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.960378 (E_RNA) where: Base-Base interactions energy: -334.227 where: short stacking energy: -159.846 Base-Backbone interact. energy: -0.358 local terms energy: -153.375327 where: bonds (distance) C4'-P energy: -24.130 bonds (distance) P-C4' energy: -25.823 flat angles C4'-P-C4' energy: -29.316 flat angles P-C4'-P energy: -25.051 tors. eta vs tors. theta energy: -49.056 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: 6 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -477.536107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.536107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.579162 (E_RNA) where: Base-Base interactions energy: -328.329 where: short stacking energy: -150.687 Base-Backbone interact. energy: -0.120 local terms energy: -149.129882 where: bonds (distance) C4'-P energy: -26.576 bonds (distance) P-C4' energy: -27.779 flat angles C4'-P-C4' energy: -31.187 flat angles P-C4'-P energy: -17.958 tors. eta vs tors. theta energy: -45.629 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: 4 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -462.617998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.617998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.617998 (E_RNA) where: Base-Base interactions energy: -320.234 where: short stacking energy: -148.958 Base-Backbone interact. energy: 0.131 local terms energy: -142.514742 where: bonds (distance) C4'-P energy: -24.634 bonds (distance) P-C4' energy: -25.014 flat angles C4'-P-C4' energy: -28.748 flat angles P-C4'-P energy: -21.758 tors. eta vs tors. theta energy: -42.361 Dist. restrs. and SS energy: 0.000 (S_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: 207 Temperature: 1.100000 Total energy: -421.942412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.942412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.051704 (E_RNA) where: Base-Base interactions energy: -279.583 where: short stacking energy: -133.075 Base-Backbone interact. energy: -0.002 local terms energy: -142.466264 where: bonds (distance) C4'-P energy: -27.931 bonds (distance) P-C4' energy: -29.553 flat angles C4'-P-C4' energy: -24.722 flat angles P-C4'-P energy: -22.892 tors. eta vs tors. theta energy: -37.368 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: 5 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -441.502284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.502284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.543861 (E_RNA) where: Base-Base interactions energy: -307.153 where: short stacking energy: -130.761 Base-Backbone interact. energy: -1.189 local terms energy: -133.201850 where: bonds (distance) C4'-P energy: -21.663 bonds (distance) P-C4' energy: -18.782 flat angles C4'-P-C4' energy: -31.518 flat angles P-C4'-P energy: -20.534 tors. eta vs tors. theta energy: -40.705 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: 7 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -391.028158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.028158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.332666 (E_RNA) where: Base-Base interactions energy: -263.140 where: short stacking energy: -118.966 Base-Backbone interact. energy: -0.572 local terms energy: -127.620057 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -27.231 flat angles C4'-P-C4' energy: -26.708 flat angles P-C4'-P energy: -20.315 tors. eta vs tors. theta energy: -32.521 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: 8, replica: 8 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -310.469369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.469369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.522577 (E_RNA) where: Base-Base interactions energy: -206.582 where: short stacking energy: -96.736 Base-Backbone interact. energy: -1.114 local terms energy: -102.827260 where: bonds (distance) C4'-P energy: -18.219 bonds (distance) P-C4' energy: -25.271 flat angles C4'-P-C4' energy: -17.109 flat angles P-C4'-P energy: -17.369 tors. eta vs tors. theta energy: -24.859 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -308.237349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.237349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.237349 (E_RNA) where: Base-Base interactions energy: -201.155 where: short stacking energy: -90.697 Base-Backbone interact. energy: 0.589 local terms energy: -107.671560 where: bonds (distance) C4'-P energy: -20.089 bonds (distance) P-C4' energy: -24.127 flat angles C4'-P-C4' energy: -24.068 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -17.599 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -307.648807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.648807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.796227 (E_RNA) where: Base-Base interactions energy: -197.803 where: short stacking energy: -91.862 Base-Backbone interact. energy: -0.120 local terms energy: -109.872532 where: bonds (distance) C4'-P energy: -19.330 bonds (distance) P-C4' energy: -23.129 flat angles C4'-P-C4' energy: -24.118 flat angles P-C4'-P energy: -22.928 tors. eta vs tors. theta energy: -20.367 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -488.158334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.158334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.349066 (E_RNA) where: Base-Base interactions energy: -328.611 where: short stacking energy: -158.434 Base-Backbone interact. energy: -0.205 local terms energy: -159.533066 where: bonds (distance) C4'-P energy: -30.843 bonds (distance) P-C4' energy: -29.873 flat angles C4'-P-C4' energy: -32.013 flat angles P-C4'-P energy: -21.727 tors. eta vs tors. theta energy: -45.077 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -485.556825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.556825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.588670 (E_RNA) where: Base-Base interactions energy: -332.724 where: short stacking energy: -159.287 Base-Backbone interact. energy: -0.338 local terms energy: -152.526357 where: bonds (distance) C4'-P energy: -29.947 bonds (distance) P-C4' energy: -23.795 flat angles C4'-P-C4' energy: -33.388 flat angles P-C4'-P energy: -20.292 tors. eta vs tors. theta energy: -45.104 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -477.725941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.725941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.819777 (E_RNA) where: Base-Base interactions energy: -328.656 where: short stacking energy: -148.376 Base-Backbone interact. energy: -0.167 local terms energy: -148.996515 where: bonds (distance) C4'-P energy: -26.451 bonds (distance) P-C4' energy: -22.671 flat angles C4'-P-C4' energy: -32.073 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -45.765 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: 4 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -466.276070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.276070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.366136 (E_RNA) where: Base-Base interactions energy: -320.890 where: short stacking energy: -147.581 Base-Backbone interact. energy: -0.003 local terms energy: -145.473837 where: bonds (distance) C4'-P energy: -25.078 bonds (distance) P-C4' energy: -20.826 flat angles C4'-P-C4' energy: -31.183 flat angles P-C4'-P energy: -21.739 tors. eta vs tors. theta energy: -46.647 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -448.955128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.955128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.997012 (E_RNA) where: Base-Base interactions energy: -301.903 where: short stacking energy: -133.770 Base-Backbone interact. energy: -0.002 local terms energy: -147.091655 where: bonds (distance) C4'-P energy: -28.307 bonds (distance) P-C4' energy: -26.059 flat angles C4'-P-C4' energy: -28.295 flat angles P-C4'-P energy: -24.996 tors. eta vs tors. theta energy: -39.434 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: 6, replica: 3 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -416.227211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.227211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.291133 (E_RNA) where: Base-Base interactions energy: -281.020 where: short stacking energy: -130.858 Base-Backbone interact. energy: -0.297 local terms energy: -134.974258 where: bonds (distance) C4'-P energy: -19.575 bonds (distance) P-C4' energy: -30.706 flat angles C4'-P-C4' energy: -27.694 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -36.535 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: 8 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -348.133325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.133325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.156528 (E_RNA) where: Base-Base interactions energy: -238.035 where: short stacking energy: -112.615 Base-Backbone interact. energy: -0.142 local terms energy: -109.980214 where: bonds (distance) C4'-P energy: -25.116 bonds (distance) P-C4' energy: -25.049 flat angles C4'-P-C4' energy: -22.734 flat angles P-C4'-P energy: -13.085 tors. eta vs tors. theta energy: -23.996 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -377.606009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.606009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.711930 (E_RNA) where: Base-Base interactions energy: -264.918 where: short stacking energy: -126.702 Base-Backbone interact. energy: -0.916 local terms energy: -111.877970 where: bonds (distance) C4'-P energy: -23.500 bonds (distance) P-C4' energy: -17.330 flat angles C4'-P-C4' energy: -26.080 flat angles P-C4'-P energy: -9.988 tors. eta vs tors. theta energy: -34.979 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -299.119830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.119830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.293805 (E_RNA) where: Base-Base interactions energy: -202.823 where: short stacking energy: -94.713 Base-Backbone interact. energy: -0.298 local terms energy: -96.172388 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -25.070 flat angles C4'-P-C4' energy: -15.624 flat angles P-C4'-P energy: -14.458 tors. eta vs tors. theta energy: -19.804 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: 208 Temperature: 1.350000 Total energy: -312.096830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.096830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.142450 (E_RNA) where: Base-Base interactions energy: -195.475 where: short stacking energy: -78.437 Base-Backbone interact. energy: -1.176 local terms energy: -115.491813 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -24.082 flat angles C4'-P-C4' energy: -29.191 flat angles P-C4'-P energy: -20.459 tors. eta vs tors. theta energy: -16.987 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: 9 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -478.735413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.735413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.743065 (E_RNA) where: Base-Base interactions energy: -333.403 where: short stacking energy: -146.284 Base-Backbone interact. energy: -0.306 local terms energy: -145.034294 where: bonds (distance) C4'-P energy: -26.913 bonds (distance) P-C4' energy: -24.765 flat angles C4'-P-C4' energy: -26.260 flat angles P-C4'-P energy: -24.809 tors. eta vs tors. theta energy: -42.287 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: 6 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -486.970118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.970118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.975153 (E_RNA) where: Base-Base interactions energy: -331.262 where: short stacking energy: -146.987 Base-Backbone interact. energy: -0.291 local terms energy: -155.422655 where: bonds (distance) C4'-P energy: -27.748 bonds (distance) P-C4' energy: -28.624 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: -45.722 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -474.858064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.858064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.908240 (E_RNA) where: Base-Base interactions energy: -328.859 where: short stacking energy: -142.754 Base-Backbone interact. energy: -0.079 local terms energy: -145.970743 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -25.333 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -19.371 tors. eta vs tors. theta energy: -45.037 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: 4 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -455.207134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.207134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.404345 (E_RNA) where: Base-Base interactions energy: -310.933 where: short stacking energy: -139.692 Base-Backbone interact. energy: -0.279 local terms energy: -144.191606 where: bonds (distance) C4'-P energy: -24.344 bonds (distance) P-C4' energy: -26.849 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -21.200 tors. eta vs tors. theta energy: -41.286 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -449.180765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.180765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.268983 (E_RNA) where: Base-Base interactions energy: -310.551 where: short stacking energy: -143.509 Base-Backbone interact. energy: -0.008 local terms energy: -138.710556 where: bonds (distance) C4'-P energy: -26.628 bonds (distance) P-C4' energy: -20.187 flat angles C4'-P-C4' energy: -30.882 flat angles P-C4'-P energy: -18.263 tors. eta vs tors. theta energy: -42.751 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -411.272532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.272532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.313923 (E_RNA) where: Base-Base interactions energy: -285.732 where: short stacking energy: -125.306 Base-Backbone interact. energy: -0.389 local terms energy: -125.193122 where: bonds (distance) C4'-P energy: -30.113 bonds (distance) P-C4' energy: -21.542 flat angles C4'-P-C4' energy: -26.266 flat angles P-C4'-P energy: -9.851 tors. eta vs tors. theta energy: -37.420 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -406.770487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.770487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.826527 (E_RNA) where: Base-Base interactions energy: -286.046 where: short stacking energy: -128.755 Base-Backbone interact. energy: -0.247 local terms energy: -120.533082 where: bonds (distance) C4'-P energy: -20.408 bonds (distance) P-C4' energy: -18.134 flat angles C4'-P-C4' energy: -29.351 flat angles P-C4'-P energy: -17.639 tors. eta vs tors. theta energy: -35.001 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: 209 Temperature: 1.250000 Total energy: -375.799094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.799094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.194079 (E_RNA) where: Base-Base interactions energy: -251.980 where: short stacking energy: -108.659 Base-Backbone interact. energy: -0.338 local terms energy: -123.875246 where: bonds (distance) C4'-P energy: -25.408 bonds (distance) P-C4' energy: -20.627 flat angles C4'-P-C4' energy: -27.494 flat angles P-C4'-P energy: -22.021 tors. eta vs tors. theta energy: -28.325 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: 9, replica: 2 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -322.439334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.439334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.483354 (E_RNA) where: Base-Base interactions energy: -200.795 where: short stacking energy: -83.557 Base-Backbone interact. energy: -1.266 local terms energy: -120.422732 where: bonds (distance) C4'-P energy: -30.886 bonds (distance) P-C4' energy: -24.887 flat angles C4'-P-C4' energy: -20.919 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -21.959 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: 1 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -275.802918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.802918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.907201 (E_RNA) where: Base-Base interactions energy: -191.850 where: short stacking energy: -90.039 Base-Backbone interact. energy: -1.104 local terms energy: -82.953341 where: bonds (distance) C4'-P energy: -10.568 bonds (distance) P-C4' energy: -17.303 flat angles C4'-P-C4' energy: -28.127 flat angles P-C4'-P energy: -6.573 tors. eta vs tors. theta energy: -20.382 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: 6 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -494.460042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.460042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.585720 (E_RNA) where: Base-Base interactions energy: -329.996 where: short stacking energy: -155.110 Base-Backbone interact. energy: -0.938 local terms energy: -163.652178 where: bonds (distance) C4'-P energy: -31.631 bonds (distance) P-C4' energy: -32.562 flat angles C4'-P-C4' energy: -31.309 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -44.060 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: 9 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -479.576987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.576987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.727104 (E_RNA) where: Base-Base interactions energy: -332.791 where: short stacking energy: -153.721 Base-Backbone interact. energy: -0.001 local terms energy: -146.934820 where: bonds (distance) C4'-P energy: -21.900 bonds (distance) P-C4' energy: -29.846 flat angles C4'-P-C4' energy: -28.403 flat angles P-C4'-P energy: -24.037 tors. eta vs tors. theta energy: -42.749 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: 4 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -480.646166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.646166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.831937 (E_RNA) where: Base-Base interactions energy: -329.363 where: short stacking energy: -159.421 Base-Backbone interact. energy: -0.070 local terms energy: -151.399058 where: bonds (distance) C4'-P energy: -27.695 bonds (distance) P-C4' energy: -23.761 flat angles C4'-P-C4' energy: -31.682 flat angles P-C4'-P energy: -21.401 tors. eta vs tors. theta energy: -46.860 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: 10 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -456.589041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.589041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.589041 (E_RNA) where: Base-Base interactions energy: -310.912 where: short stacking energy: -137.682 Base-Backbone interact. energy: -0.685 local terms energy: -144.992617 where: bonds (distance) C4'-P energy: -21.037 bonds (distance) P-C4' energy: -26.810 flat angles C4'-P-C4' energy: -31.215 flat angles P-C4'-P energy: -24.494 tors. eta vs tors. theta energy: -41.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -435.752162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.752162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.795731 (E_RNA) where: Base-Base interactions energy: -300.272 where: short stacking energy: -130.764 Base-Backbone interact. energy: -0.088 local terms energy: -135.436040 where: bonds (distance) C4'-P energy: -19.858 bonds (distance) P-C4' energy: -28.068 flat angles C4'-P-C4' energy: -31.531 flat angles P-C4'-P energy: -17.970 tors. eta vs tors. theta energy: -38.010 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -465.288896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.288896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.340070 (E_RNA) where: Base-Base interactions energy: -327.078 where: short stacking energy: -149.178 Base-Backbone interact. energy: 1.275 local terms energy: -139.537536 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -23.277 flat angles C4'-P-C4' energy: -29.654 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -38.973 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -372.759963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.759963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.925461 (E_RNA) where: Base-Base interactions energy: -256.238 where: short stacking energy: -120.686 Base-Backbone interact. energy: -0.235 local terms energy: -116.452444 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -17.475 flat angles C4'-P-C4' energy: -27.473 flat angles P-C4'-P energy: -16.716 tors. eta vs tors. theta energy: -32.442 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -439.874728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.874728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.946583 (E_RNA) where: Base-Base interactions energy: -305.200 where: short stacking energy: -135.595 Base-Backbone interact. energy: -0.081 local terms energy: -134.665856 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -17.330 flat angles C4'-P-C4' energy: -27.606 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -39.597 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: 2 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -301.489313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.489313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.816747 (E_RNA) where: Base-Base interactions energy: -191.642 where: short stacking energy: -95.247 Base-Backbone interact. energy: -0.657 local terms energy: -109.517959 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -17.696 flat angles C4'-P-C4' energy: -21.853 flat angles P-C4'-P energy: -19.456 tors. eta vs tors. theta energy: -26.730 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -277.815752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.815752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.992456 (E_RNA) where: Base-Base interactions energy: -177.622 where: short stacking energy: -86.342 Base-Backbone interact. energy: -0.314 local terms energy: -100.055874 where: bonds (distance) C4'-P energy: -22.059 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -24.517 flat angles P-C4'-P energy: -10.797 tors. eta vs tors. theta energy: -16.732 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -484.396816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.396816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.396816 (E_RNA) where: Base-Base interactions energy: -335.862 where: short stacking energy: -149.129 Base-Backbone interact. energy: 0.087 local terms energy: -148.621758 where: bonds (distance) C4'-P energy: -28.100 bonds (distance) P-C4' energy: -29.225 flat angles C4'-P-C4' energy: -27.493 flat angles P-C4'-P energy: -21.083 tors. eta vs tors. theta energy: -42.721 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -478.846662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.846662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.007341 (E_RNA) where: Base-Base interactions energy: -325.249 where: short stacking energy: -149.489 Base-Backbone interact. energy: -0.655 local terms energy: -153.103066 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -29.005 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -26.304 tors. eta vs tors. theta energy: -44.031 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: 4 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -459.912244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.912244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.966242 (E_RNA) where: Base-Base interactions energy: -312.312 where: short stacking energy: -149.285 Base-Backbone interact. energy: -0.004 local terms energy: -147.650293 where: bonds (distance) C4'-P energy: -30.655 bonds (distance) P-C4' energy: -28.446 flat angles C4'-P-C4' energy: -28.512 flat angles P-C4'-P energy: -15.799 tors. eta vs tors. theta energy: -44.239 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: 211 Temperature: 1.050000 Total energy: -450.211585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.211585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.231222 (E_RNA) where: Base-Base interactions energy: -316.863 where: short stacking energy: -141.325 Base-Backbone interact. energy: -0.188 local terms energy: -133.180886 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -23.137 flat angles C4'-P-C4' energy: -27.006 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: -40.057 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: 10 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -461.152675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.152675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.173936 (E_RNA) where: Base-Base interactions energy: -313.611 where: short stacking energy: -145.538 Base-Backbone interact. energy: -0.541 local terms energy: -147.021905 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -22.414 flat angles C4'-P-C4' energy: -28.544 flat angles P-C4'-P energy: -23.908 tors. eta vs tors. theta energy: -43.487 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -441.361571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.361571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.415547 (E_RNA) where: Base-Base interactions energy: -311.611 where: short stacking energy: -136.294 Base-Backbone interact. energy: -0.476 local terms energy: -129.329038 where: bonds (distance) C4'-P energy: -20.529 bonds (distance) P-C4' energy: -24.331 flat angles C4'-P-C4' energy: -29.941 flat angles P-C4'-P energy: -15.939 tors. eta vs tors. theta energy: -38.589 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: 211 Temperature: 1.200000 Total energy: -395.382229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.382229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.404952 (E_RNA) where: Base-Base interactions energy: -256.891 where: short stacking energy: -114.664 Base-Backbone interact. energy: 1.770 local terms energy: -140.284377 where: bonds (distance) C4'-P energy: -26.755 bonds (distance) P-C4' energy: -27.571 flat angles C4'-P-C4' energy: -32.058 flat angles P-C4'-P energy: -18.980 tors. eta vs tors. theta energy: -34.920 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: 8 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -376.108688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.108688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.491763 (E_RNA) where: Base-Base interactions energy: -253.624 where: short stacking energy: -110.155 Base-Backbone interact. energy: 0.339 local terms energy: -123.206957 where: bonds (distance) C4'-P energy: -20.843 bonds (distance) P-C4' energy: -28.024 flat angles C4'-P-C4' energy: -29.747 flat angles P-C4'-P energy: -16.721 tors. eta vs tors. theta energy: -27.872 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: 9, replica: 2 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -322.450263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.450263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.513864 (E_RNA) where: Base-Base interactions energy: -206.415 where: short stacking energy: -87.958 Base-Backbone interact. energy: -0.301 local terms energy: -115.798299 where: bonds (distance) C4'-P energy: -24.424 bonds (distance) P-C4' energy: -27.279 flat angles C4'-P-C4' energy: -26.732 flat angles P-C4'-P energy: -15.098 tors. eta vs tors. theta energy: -22.265 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: 1 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -277.447420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.447420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.578437 (E_RNA) where: Base-Base interactions energy: -182.690 where: short stacking energy: -86.607 Base-Backbone interact. energy: -0.180 local terms energy: -94.707959 where: bonds (distance) C4'-P energy: -22.660 bonds (distance) P-C4' energy: -29.750 flat angles C4'-P-C4' energy: -20.723 flat angles P-C4'-P energy: -8.341 tors. eta vs tors. theta energy: -13.234 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -498.820063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.820063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.047887 (E_RNA) where: Base-Base interactions energy: -339.103 where: short stacking energy: -155.392 Base-Backbone interact. energy: -0.073 local terms energy: -159.871987 where: bonds (distance) C4'-P energy: -28.324 bonds (distance) P-C4' energy: -32.026 flat angles C4'-P-C4' energy: -32.032 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -47.532 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -474.839881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.839881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.899430 (E_RNA) where: Base-Base interactions energy: -321.627 where: short stacking energy: -147.778 Base-Backbone interact. energy: -0.413 local terms energy: -152.859258 where: bonds (distance) C4'-P energy: -27.291 bonds (distance) P-C4' energy: -29.941 flat angles C4'-P-C4' energy: -31.487 flat angles P-C4'-P energy: -23.259 tors. eta vs tors. theta energy: -40.882 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: 212 Temperature: 1.000000 Total energy: -449.340028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.340028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.681455 (E_RNA) where: Base-Base interactions energy: -309.145 where: short stacking energy: -132.933 Base-Backbone interact. energy: -0.243 local terms energy: -140.293350 where: bonds (distance) C4'-P energy: -26.952 bonds (distance) P-C4' energy: -25.557 flat angles C4'-P-C4' energy: -28.102 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -38.516 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -469.876910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.876910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.876910 (E_RNA) where: Base-Base interactions energy: -328.272 where: short stacking energy: -148.060 Base-Backbone interact. energy: -0.791 local terms energy: -140.813866 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -28.792 flat angles P-C4'-P energy: -16.432 tors. eta vs tors. theta energy: -41.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -456.311640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.311640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.375598 (E_RNA) where: Base-Base interactions energy: -320.879 where: short stacking energy: -145.258 Base-Backbone interact. energy: -0.049 local terms energy: -135.447124 where: bonds (distance) C4'-P energy: -20.368 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -28.686 flat angles P-C4'-P energy: -18.125 tors. eta vs tors. theta energy: -41.483 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: 5 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -446.492374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.492374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.494862 (E_RNA) where: Base-Base interactions energy: -306.662 where: short stacking energy: -138.276 Base-Backbone interact. energy: -0.019 local terms energy: -139.813040 where: bonds (distance) C4'-P energy: -21.235 bonds (distance) P-C4' energy: -26.036 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -18.718 tors. eta vs tors. theta energy: -42.632 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: 212 Temperature: 1.200000 Total energy: -340.141989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.141989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.236531 (E_RNA) where: Base-Base interactions energy: -233.021 where: short stacking energy: -110.279 Base-Backbone interact. energy: -0.042 local terms energy: -107.173576 where: bonds (distance) C4'-P energy: -19.438 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -22.286 flat angles P-C4'-P energy: -12.072 tors. eta vs tors. theta energy: -28.115 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: 7 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -387.691657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.691657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.709134 (E_RNA) where: Base-Base interactions energy: -248.505 where: short stacking energy: -118.444 Base-Backbone interact. energy: -0.279 local terms energy: -138.925958 where: bonds (distance) C4'-P energy: -26.477 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -26.720 flat angles P-C4'-P energy: -19.108 tors. eta vs tors. theta energy: -39.762 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: 2 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -333.360593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.360593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.562283 (E_RNA) where: Base-Base interactions energy: -221.030 where: short stacking energy: -98.414 Base-Backbone interact. energy: -0.088 local terms energy: -112.444412 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -26.573 flat angles C4'-P-C4' energy: -20.495 flat angles P-C4'-P energy: -17.648 tors. eta vs tors. theta energy: -23.784 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: 1 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -276.183864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.183864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.192581 (E_RNA) where: Base-Base interactions energy: -194.911 where: short stacking energy: -85.622 Base-Backbone interact. energy: -0.081 local terms energy: -81.201269 where: bonds (distance) C4'-P energy: -22.908 bonds (distance) P-C4' energy: -14.700 flat angles C4'-P-C4' energy: -18.515 flat angles P-C4'-P energy: -17.774 tors. eta vs tors. theta energy: -7.306 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -482.003544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.003544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.033030 (E_RNA) where: Base-Base interactions energy: -330.660 where: short stacking energy: -147.354 Base-Backbone interact. energy: 0.073 local terms energy: -151.446586 where: bonds (distance) C4'-P energy: -21.150 bonds (distance) P-C4' energy: -28.788 flat angles C4'-P-C4' energy: -32.240 flat angles P-C4'-P energy: -26.094 tors. eta vs tors. theta energy: -43.175 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: 9 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -479.722716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.722716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.735148 (E_RNA) where: Base-Base interactions energy: -326.214 where: short stacking energy: -151.143 Base-Backbone interact. energy: -0.217 local terms energy: -153.304359 where: bonds (distance) C4'-P energy: -28.648 bonds (distance) P-C4' energy: -21.144 flat angles C4'-P-C4' energy: -32.018 flat angles P-C4'-P energy: -26.221 tors. eta vs tors. theta energy: -45.273 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -484.764419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.764419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.779423 (E_RNA) where: Base-Base interactions energy: -328.097 where: short stacking energy: -151.371 Base-Backbone interact. energy: -0.006 local terms energy: -156.676328 where: bonds (distance) C4'-P energy: -26.519 bonds (distance) P-C4' energy: -28.483 flat angles C4'-P-C4' energy: -32.498 flat angles P-C4'-P energy: -20.075 tors. eta vs tors. theta energy: -49.101 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -460.752447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.752447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.834946 (E_RNA) where: Base-Base interactions energy: -319.943 where: short stacking energy: -134.839 Base-Backbone interact. energy: -0.091 local terms energy: -140.800918 where: bonds (distance) C4'-P energy: -26.149 bonds (distance) P-C4' energy: -31.705 flat angles C4'-P-C4' energy: -27.181 flat angles P-C4'-P energy: -16.691 tors. eta vs tors. theta energy: -39.075 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: 4 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -463.936902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.936902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.093337 (E_RNA) where: Base-Base interactions energy: -312.400 where: short stacking energy: -140.643 Base-Backbone interact. energy: -0.015 local terms energy: -151.677570 where: bonds (distance) C4'-P energy: -28.881 bonds (distance) P-C4' energy: -30.073 flat angles C4'-P-C4' energy: -27.356 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -43.961 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: 5 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -452.612092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.612092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.682257 (E_RNA) where: Base-Base interactions energy: -314.460 where: short stacking energy: -139.644 Base-Backbone interact. energy: -0.040 local terms energy: -138.182287 where: bonds (distance) C4'-P energy: -19.250 bonds (distance) P-C4' energy: -31.725 flat angles C4'-P-C4' energy: -25.393 flat angles P-C4'-P energy: -18.928 tors. eta vs tors. theta energy: -42.887 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: 8 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -339.072042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.072042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.203428 (E_RNA) where: Base-Base interactions energy: -224.036 where: short stacking energy: -112.391 Base-Backbone interact. energy: -0.165 local terms energy: -115.002845 where: bonds (distance) C4'-P energy: -25.777 bonds (distance) P-C4' energy: -17.934 flat angles C4'-P-C4' energy: -29.603 flat angles P-C4'-P energy: -15.154 tors. eta vs tors. theta energy: -26.536 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: 213 Temperature: 1.250000 Total energy: -384.884857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.884857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.885847 (E_RNA) where: Base-Base interactions energy: -262.753 where: short stacking energy: -119.743 Base-Backbone interact. energy: -0.130 local terms energy: -122.003740 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -26.680 flat angles C4'-P-C4' energy: -24.673 flat angles P-C4'-P energy: -19.164 tors. eta vs tors. theta energy: -29.943 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -305.052055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.052055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.118480 (E_RNA) where: Base-Base interactions energy: -202.611 where: short stacking energy: -85.725 Base-Backbone interact. energy: 1.481 local terms energy: -103.988566 where: bonds (distance) C4'-P energy: -24.333 bonds (distance) P-C4' energy: -25.390 flat angles C4'-P-C4' energy: -21.800 flat angles P-C4'-P energy: -16.101 tors. eta vs tors. theta energy: -16.365 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: 1 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -278.805239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.805239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.017665 (E_RNA) where: Base-Base interactions energy: -191.073 where: short stacking energy: -83.537 Base-Backbone interact. energy: 0.633 local terms energy: -88.577730 where: bonds (distance) C4'-P energy: -15.946 bonds (distance) P-C4' energy: -21.355 flat angles C4'-P-C4' energy: -22.741 flat angles P-C4'-P energy: -11.681 tors. eta vs tors. theta energy: -16.855 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -478.587133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.587133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.834653 (E_RNA) where: Base-Base interactions energy: -327.147 where: short stacking energy: -151.001 Base-Backbone interact. energy: 0.966 local terms energy: -152.654306 where: bonds (distance) C4'-P energy: -27.231 bonds (distance) P-C4' energy: -25.073 flat angles C4'-P-C4' energy: -27.435 flat angles P-C4'-P energy: -27.115 tors. eta vs tors. theta energy: -45.801 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: 2, replica: 6 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -477.512122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.512122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.543380 (E_RNA) where: Base-Base interactions energy: -325.159 where: short stacking energy: -147.903 Base-Backbone interact. energy: -0.010 local terms energy: -152.374051 where: bonds (distance) C4'-P energy: -25.136 bonds (distance) P-C4' energy: -30.453 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -21.399 tors. eta vs tors. theta energy: -44.528 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: 10 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -472.998538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.998538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.023462 (E_RNA) where: Base-Base interactions energy: -331.564 where: short stacking energy: -145.512 Base-Backbone interact. energy: 0.625 local terms energy: -142.084707 where: bonds (distance) C4'-P energy: -24.295 bonds (distance) P-C4' energy: -21.583 flat angles C4'-P-C4' energy: -31.994 flat angles P-C4'-P energy: -18.363 tors. eta vs tors. theta energy: -45.851 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: 214 Temperature: 1.050000 Total energy: -469.911845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.911845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.917061 (E_RNA) where: Base-Base interactions energy: -323.398 where: short stacking energy: -144.848 Base-Backbone interact. energy: -0.030 local terms energy: -146.488781 where: bonds (distance) C4'-P energy: -22.809 bonds (distance) P-C4' energy: -26.072 flat angles C4'-P-C4' energy: -33.212 flat angles P-C4'-P energy: -17.658 tors. eta vs tors. theta energy: -46.738 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: 214 Temperature: 1.100000 Total energy: -462.080212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.080212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.129239 (E_RNA) where: Base-Base interactions energy: -320.742 where: short stacking energy: -144.432 Base-Backbone interact. energy: 0.629 local terms energy: -142.015648 where: bonds (distance) C4'-P energy: -21.516 bonds (distance) P-C4' energy: -23.098 flat angles C4'-P-C4' energy: -32.569 flat angles P-C4'-P energy: -20.469 tors. eta vs tors. theta energy: -44.363 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: 4 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -437.246459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.246459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.264146 (E_RNA) where: Base-Base interactions energy: -302.857 where: short stacking energy: -132.548 Base-Backbone interact. energy: -0.156 local terms energy: -134.251120 where: bonds (distance) C4'-P energy: -24.772 bonds (distance) P-C4' energy: -30.382 flat angles C4'-P-C4' energy: -22.923 flat angles P-C4'-P energy: -21.768 tors. eta vs tors. theta energy: -34.407 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -394.231730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.231730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.272694 (E_RNA) where: Base-Base interactions energy: -272.047 where: short stacking energy: -121.598 Base-Backbone interact. energy: -0.038 local terms energy: -122.187533 where: bonds (distance) C4'-P energy: -23.870 bonds (distance) P-C4' energy: -20.501 flat angles C4'-P-C4' energy: -27.396 flat angles P-C4'-P energy: -19.088 tors. eta vs tors. theta energy: -31.332 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: 214 Temperature: 1.250000 Total energy: -331.648244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.648244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.705796 (E_RNA) where: Base-Base interactions energy: -219.256 where: short stacking energy: -106.589 Base-Backbone interact. energy: -0.112 local terms energy: -112.337655 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -22.520 flat angles C4'-P-C4' energy: -27.743 flat angles P-C4'-P energy: -14.727 tors. eta vs tors. theta energy: -26.289 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: 1 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -275.150456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.150456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.326618 (E_RNA) where: Base-Base interactions energy: -171.493 where: short stacking energy: -67.700 Base-Backbone interact. energy: -0.648 local terms energy: -103.185886 where: bonds (distance) C4'-P energy: -27.065 bonds (distance) P-C4' energy: -25.180 flat angles C4'-P-C4' energy: -22.078 flat angles P-C4'-P energy: -15.578 tors. eta vs tors. theta energy: -13.285 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -290.751105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.751105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.812014 (E_RNA) where: Base-Base interactions energy: -192.591 where: short stacking energy: -96.127 Base-Backbone interact. energy: -0.746 local terms energy: -97.475652 where: bonds (distance) C4'-P energy: -15.906 bonds (distance) P-C4' energy: -20.665 flat angles C4'-P-C4' energy: -23.216 flat angles P-C4'-P energy: -14.251 tors. eta vs tors. theta energy: -23.437 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -490.734946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.734946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.845328 (E_RNA) where: Base-Base interactions energy: -333.549 where: short stacking energy: -158.642 Base-Backbone interact. energy: -0.001 local terms energy: -157.295361 where: bonds (distance) C4'-P energy: -32.765 bonds (distance) P-C4' energy: -25.973 flat angles C4'-P-C4' energy: -29.763 flat angles P-C4'-P energy: -21.468 tors. eta vs tors. theta energy: -47.325 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: 6 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -491.483419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.483419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.608891 (E_RNA) where: Base-Base interactions energy: -327.493 where: short stacking energy: -151.301 Base-Backbone interact. energy: -0.274 local terms energy: -163.841353 where: bonds (distance) C4'-P energy: -28.279 bonds (distance) P-C4' energy: -31.361 flat angles C4'-P-C4' energy: -32.812 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -48.634 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: 10 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -465.259515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.259515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.269651 (E_RNA) where: Base-Base interactions energy: -323.520 where: short stacking energy: -147.676 Base-Backbone interact. energy: -0.073 local terms energy: -141.676818 where: bonds (distance) C4'-P energy: -21.907 bonds (distance) P-C4' energy: -28.075 flat angles C4'-P-C4' energy: -31.985 flat angles P-C4'-P energy: -18.071 tors. eta vs tors. theta energy: -41.638 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -420.999842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.999842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.044472 (E_RNA) where: Base-Base interactions energy: -281.835 where: short stacking energy: -131.143 Base-Backbone interact. energy: -0.852 local terms energy: -138.357003 where: bonds (distance) C4'-P energy: -27.099 bonds (distance) P-C4' energy: -22.659 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -34.983 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: 3 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -448.838849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.838849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.901772 (E_RNA) where: Base-Base interactions energy: -302.618 where: short stacking energy: -132.585 Base-Backbone interact. energy: -1.000 local terms energy: -145.283586 where: bonds (distance) C4'-P energy: -22.357 bonds (distance) P-C4' energy: -31.582 flat angles C4'-P-C4' energy: -28.614 flat angles P-C4'-P energy: -21.011 tors. eta vs tors. theta energy: -41.720 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: 215 Temperature: 1.150000 Total energy: -449.144198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.144198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.171328 (E_RNA) where: Base-Base interactions energy: -309.321 where: short stacking energy: -136.237 Base-Backbone interact. energy: -0.497 local terms energy: -139.353666 where: bonds (distance) C4'-P energy: -22.296 bonds (distance) P-C4' energy: -24.419 flat angles C4'-P-C4' energy: -26.670 flat angles P-C4'-P energy: -22.889 tors. eta vs tors. theta energy: -43.080 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: 7 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -388.792149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.792149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.136567 (E_RNA) where: Base-Base interactions energy: -267.040 where: short stacking energy: -121.208 Base-Backbone interact. energy: -0.256 local terms energy: -121.840697 where: bonds (distance) C4'-P energy: -26.212 bonds (distance) P-C4' energy: -14.826 flat angles C4'-P-C4' energy: -26.705 flat angles P-C4'-P energy: -20.238 tors. eta vs tors. theta energy: -33.860 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: 8, replica: 8 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -304.410597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.410597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.514571 (E_RNA) where: Base-Base interactions energy: -190.502 where: short stacking energy: -89.562 Base-Backbone interact. energy: -0.248 local terms energy: -113.764243 where: bonds (distance) C4'-P energy: -28.271 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -21.556 flat angles P-C4'-P energy: -18.367 tors. eta vs tors. theta energy: -20.807 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -276.386923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.386923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.413678 (E_RNA) where: Base-Base interactions energy: -179.577 where: short stacking energy: -82.594 Base-Backbone interact. energy: 0.105 local terms energy: -96.941101 where: bonds (distance) C4'-P energy: -22.672 bonds (distance) P-C4' energy: -28.330 flat angles C4'-P-C4' energy: -18.267 flat angles P-C4'-P energy: -15.103 tors. eta vs tors. theta energy: -12.569 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: 215 Temperature: 1.350000 Total energy: -267.387325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.387325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.717320 (E_RNA) where: Base-Base interactions energy: -187.787 where: short stacking energy: -88.217 Base-Backbone interact. energy: -0.444 local terms energy: -79.485823 where: bonds (distance) C4'-P energy: -15.887 bonds (distance) P-C4' energy: -21.524 flat angles C4'-P-C4' energy: -19.721 flat angles P-C4'-P energy: -13.752 tors. eta vs tors. theta energy: -8.601 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: 1, replica: 6 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -495.444645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.444645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.496023 (E_RNA) where: Base-Base interactions energy: -336.411 where: short stacking energy: -155.222 Base-Backbone interact. energy: -0.292 local terms energy: -158.793405 where: bonds (distance) C4'-P energy: -28.333 bonds (distance) P-C4' energy: -32.078 flat angles C4'-P-C4' energy: -27.774 flat angles P-C4'-P energy: -24.786 tors. eta vs tors. theta energy: -45.821 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: 216 Temperature: 0.950000 Total energy: -487.054073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.054073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.081008 (E_RNA) where: Base-Base interactions energy: -328.555 where: short stacking energy: -152.218 Base-Backbone interact. energy: -0.002 local terms energy: -158.523340 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -32.547 flat angles C4'-P-C4' energy: -31.607 flat angles P-C4'-P energy: -21.032 tors. eta vs tors. theta energy: -46.858 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: 3, replica: 10 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -480.765102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.765102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.794367 (E_RNA) where: Base-Base interactions energy: -337.776 where: short stacking energy: -158.739 Base-Backbone interact. energy: 0.286 local terms energy: -143.304107 where: bonds (distance) C4'-P energy: -22.050 bonds (distance) P-C4' energy: -24.835 flat angles C4'-P-C4' energy: -30.935 flat angles P-C4'-P energy: -23.793 tors. eta vs tors. theta energy: -41.690 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: 216 Temperature: 1.050000 Total energy: -413.512277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.512277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.657092 (E_RNA) where: Base-Base interactions energy: -275.293 where: short stacking energy: -127.205 Base-Backbone interact. energy: -0.706 local terms energy: -137.657974 where: bonds (distance) C4'-P energy: -27.193 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -28.897 flat angles P-C4'-P energy: -21.430 tors. eta vs tors. theta energy: -31.155 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: 4 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -463.082609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.082609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.159928 (E_RNA) where: Base-Base interactions energy: -319.045 where: short stacking energy: -147.111 Base-Backbone interact. energy: -0.041 local terms energy: -144.073970 where: bonds (distance) C4'-P energy: -26.423 bonds (distance) P-C4' energy: -22.893 flat angles C4'-P-C4' energy: -30.587 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: -42.400 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: 216 Temperature: 1.150000 Total energy: -459.796103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.796103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.936045 (E_RNA) where: Base-Base interactions energy: -308.746 where: short stacking energy: -140.004 Base-Backbone interact. energy: -0.436 local terms energy: -150.754716 where: bonds (distance) C4'-P energy: -32.252 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -26.045 flat angles P-C4'-P energy: -20.657 tors. eta vs tors. theta energy: -45.282 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: 216 Temperature: 1.200000 Total energy: -404.294909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.294909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.347255 (E_RNA) where: Base-Base interactions energy: -281.752 where: short stacking energy: -132.092 Base-Backbone interact. energy: -0.243 local terms energy: -122.352424 where: bonds (distance) C4'-P energy: -19.965 bonds (distance) P-C4' energy: -22.049 flat angles C4'-P-C4' energy: -24.742 flat angles P-C4'-P energy: -20.056 tors. eta vs tors. theta energy: -35.541 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -316.548923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.548923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.623664 (E_RNA) where: Base-Base interactions energy: -201.571 where: short stacking energy: -98.160 Base-Backbone interact. energy: -0.113 local terms energy: -114.940326 where: bonds (distance) C4'-P energy: -21.456 bonds (distance) P-C4' energy: -23.412 flat angles C4'-P-C4' energy: -26.676 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: -24.020 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: 2 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -282.863136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.863136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.110358 (E_RNA) where: Base-Base interactions energy: -172.672 where: short stacking energy: -88.690 Base-Backbone interact. energy: 0.774 local terms energy: -111.212270 where: bonds (distance) C4'-P energy: -22.010 bonds (distance) P-C4' energy: -22.943 flat angles C4'-P-C4' energy: -24.192 flat angles P-C4'-P energy: -18.544 tors. eta vs tors. theta energy: -23.523 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -267.686012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.686012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.935247 (E_RNA) where: Base-Base interactions energy: -164.242 where: short stacking energy: -68.445 Base-Backbone interact. energy: -0.217 local terms energy: -103.476592 where: bonds (distance) C4'-P energy: -22.656 bonds (distance) P-C4' energy: -27.517 flat angles C4'-P-C4' energy: -22.676 flat angles P-C4'-P energy: -14.897 tors. eta vs tors. theta energy: -15.731 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: 1, replica: 6 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -493.359856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.359856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.407922 (E_RNA) where: Base-Base interactions energy: -340.148 where: short stacking energy: -160.866 Base-Backbone interact. energy: -0.007 local terms energy: -153.253088 where: bonds (distance) C4'-P energy: -27.860 bonds (distance) P-C4' energy: -26.068 flat angles C4'-P-C4' energy: -32.947 flat angles P-C4'-P energy: -17.613 tors. eta vs tors. theta energy: -48.765 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -482.022529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.022529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.168280 (E_RNA) where: Base-Base interactions energy: -335.083 where: short stacking energy: -146.678 Base-Backbone interact. energy: -0.052 local terms energy: -147.034058 where: bonds (distance) C4'-P energy: -26.635 bonds (distance) P-C4' energy: -28.720 flat angles C4'-P-C4' energy: -25.730 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -44.993 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: 3, replica: 9 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -466.874055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.874055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.989254 (E_RNA) where: Base-Base interactions energy: -316.733 where: short stacking energy: -148.357 Base-Backbone interact. energy: -0.020 local terms energy: -150.236183 where: bonds (distance) C4'-P energy: -27.703 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -31.711 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -44.440 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: 217 Temperature: 1.050000 Total energy: -451.933345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.933345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.939915 (E_RNA) where: Base-Base interactions energy: -306.517 where: short stacking energy: -140.258 Base-Backbone interact. energy: 3.116 local terms energy: -148.538763 where: bonds (distance) C4'-P energy: -23.123 bonds (distance) P-C4' energy: -29.714 flat angles C4'-P-C4' energy: -30.469 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -43.738 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: 5 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -420.520591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.520591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.669670 (E_RNA) where: Base-Base interactions energy: -282.163 where: short stacking energy: -135.172 Base-Backbone interact. energy: -0.412 local terms energy: -138.095343 where: bonds (distance) C4'-P energy: -18.270 bonds (distance) P-C4' energy: -22.422 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: -43.958 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: 3 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -454.400887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.400887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.411797 (E_RNA) where: Base-Base interactions energy: -306.602 where: short stacking energy: -131.309 Base-Backbone interact. energy: -0.392 local terms energy: -147.417220 where: bonds (distance) C4'-P energy: -21.534 bonds (distance) P-C4' energy: -28.672 flat angles C4'-P-C4' energy: -28.560 flat angles P-C4'-P energy: -25.506 tors. eta vs tors. theta energy: -43.146 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -399.383105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.383105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.612172 (E_RNA) where: Base-Base interactions energy: -274.140 where: short stacking energy: -133.838 Base-Backbone interact. energy: -0.471 local terms energy: -125.000940 where: bonds (distance) C4'-P energy: -23.214 bonds (distance) P-C4' energy: -18.409 flat angles C4'-P-C4' energy: -27.798 flat angles P-C4'-P energy: -20.054 tors. eta vs tors. theta energy: -35.525 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: 8, replica: 2 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -297.477080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.477080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.644816 (E_RNA) where: Base-Base interactions energy: -197.843 where: short stacking energy: -93.825 Base-Backbone interact. energy: -0.708 local terms energy: -99.093804 where: bonds (distance) C4'-P energy: -23.719 bonds (distance) P-C4' energy: -18.932 flat angles C4'-P-C4' energy: -24.339 flat angles P-C4'-P energy: -11.126 tors. eta vs tors. theta energy: -20.978 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: 8 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -314.416192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.416192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.664330 (E_RNA) where: Base-Base interactions energy: -214.168 where: short stacking energy: -98.105 Base-Backbone interact. energy: -0.272 local terms energy: -100.224181 where: bonds (distance) C4'-P energy: -18.499 bonds (distance) P-C4' energy: -21.524 flat angles C4'-P-C4' energy: -25.029 flat angles P-C4'-P energy: -16.988 tors. eta vs tors. theta energy: -18.184 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -280.249602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.249602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.442862 (E_RNA) where: Base-Base interactions energy: -172.415 where: short stacking energy: -81.480 Base-Backbone interact. energy: 2.554 local terms energy: -110.581860 where: bonds (distance) C4'-P energy: -26.108 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -26.709 flat angles P-C4'-P energy: -14.550 tors. eta vs tors. theta energy: -18.389 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -486.195325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.195325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.369718 (E_RNA) where: Base-Base interactions energy: -331.767 where: short stacking energy: -157.664 Base-Backbone interact. energy: -0.019 local terms energy: -154.583872 where: bonds (distance) C4'-P energy: -30.640 bonds (distance) P-C4' energy: -20.544 flat angles C4'-P-C4' energy: -32.964 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -47.179 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: 10 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -482.592417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.592417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.679627 (E_RNA) where: Base-Base interactions energy: -332.962 where: short stacking energy: -153.643 Base-Backbone interact. energy: -0.282 local terms energy: -149.435973 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -29.041 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -21.214 tors. eta vs tors. theta energy: -41.037 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: 218 Temperature: 1.000000 Total energy: -458.609189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.609189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.712665 (E_RNA) where: Base-Base interactions energy: -321.678 where: short stacking energy: -155.237 Base-Backbone interact. energy: -0.277 local terms energy: -136.757456 where: bonds (distance) C4'-P energy: -24.432 bonds (distance) P-C4' energy: -20.118 flat angles C4'-P-C4' energy: -29.456 flat angles P-C4'-P energy: -18.726 tors. eta vs tors. theta energy: -44.025 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: 4 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -473.788217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.788217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.848584 (E_RNA) where: Base-Base interactions energy: -329.431 where: short stacking energy: -151.094 Base-Backbone interact. energy: -0.192 local terms energy: -144.225788 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -27.259 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -20.266 tors. eta vs tors. theta energy: -43.463 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -464.701354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.701354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.779069 (E_RNA) where: Base-Base interactions energy: -325.770 where: short stacking energy: -152.098 Base-Backbone interact. energy: -0.010 local terms energy: -138.998929 where: bonds (distance) C4'-P energy: -24.502 bonds (distance) P-C4' energy: -26.211 flat angles C4'-P-C4' energy: -27.137 flat angles P-C4'-P energy: -16.240 tors. eta vs tors. theta energy: -44.908 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: 5 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -394.906597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.906597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.008710 (E_RNA) where: Base-Base interactions energy: -264.811 where: short stacking energy: -116.708 Base-Backbone interact. energy: -0.131 local terms energy: -130.066779 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -27.914 flat angles C4'-P-C4' energy: -25.467 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -32.566 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: 218 Temperature: 1.200000 Total energy: -396.334245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.334245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.388613 (E_RNA) where: Base-Base interactions energy: -268.870 where: short stacking energy: -120.704 Base-Backbone interact. energy: -0.004 local terms energy: -127.514972 where: bonds (distance) C4'-P energy: -23.512 bonds (distance) P-C4' energy: -23.278 flat angles C4'-P-C4' energy: -25.472 flat angles P-C4'-P energy: -18.008 tors. eta vs tors. theta energy: -37.245 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -287.699400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.699400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.737774 (E_RNA) where: Base-Base interactions energy: -184.243 where: short stacking energy: -88.538 Base-Backbone interact. energy: -1.370 local terms energy: -102.124464 where: bonds (distance) C4'-P energy: -20.410 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -19.293 flat angles P-C4'-P energy: -11.715 tors. eta vs tors. theta energy: -22.462 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -277.543866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.543866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.767793 (E_RNA) where: Base-Base interactions energy: -173.428 where: short stacking energy: -82.210 Base-Backbone interact. energy: -0.301 local terms energy: -104.038699 where: bonds (distance) C4'-P energy: -22.883 bonds (distance) P-C4' energy: -26.223 flat angles C4'-P-C4' energy: -13.217 flat angles P-C4'-P energy: -21.275 tors. eta vs tors. theta energy: -20.441 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -280.936979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.936979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.936979 (E_RNA) where: Base-Base interactions energy: -184.070 where: short stacking energy: -77.826 Base-Backbone interact. energy: -0.333 local terms energy: -96.533769 where: bonds (distance) C4'-P energy: -17.825 bonds (distance) P-C4' energy: -28.270 flat angles C4'-P-C4' energy: -18.925 flat angles P-C4'-P energy: -16.884 tors. eta vs tors. theta energy: -14.628 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -489.864066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.864066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.052915 (E_RNA) where: Base-Base interactions energy: -340.436 where: short stacking energy: -154.931 Base-Backbone interact. energy: -0.367 local terms energy: -149.250214 where: bonds (distance) C4'-P energy: -24.059 bonds (distance) P-C4' energy: -24.551 flat angles C4'-P-C4' energy: -34.607 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -43.939 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -459.742090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.742090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.778786 (E_RNA) where: Base-Base interactions energy: -316.353 where: short stacking energy: -142.539 Base-Backbone interact. energy: -0.043 local terms energy: -143.382069 where: bonds (distance) C4'-P energy: -27.417 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -27.297 flat angles P-C4'-P energy: -19.103 tors. eta vs tors. theta energy: -41.442 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: 10 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -470.666847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.666847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.719401 (E_RNA) where: Base-Base interactions energy: -324.629 where: short stacking energy: -151.420 Base-Backbone interact. energy: -0.275 local terms energy: -145.814917 where: bonds (distance) C4'-P energy: -21.920 bonds (distance) P-C4' energy: -27.474 flat angles C4'-P-C4' energy: -25.539 flat angles P-C4'-P energy: -25.478 tors. eta vs tors. theta energy: -45.403 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: 4, replica: 3 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -459.634933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.634933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.740602 (E_RNA) where: Base-Base interactions energy: -307.245 where: short stacking energy: -142.777 Base-Backbone interact. energy: -0.012 local terms energy: -152.483466 where: bonds (distance) C4'-P energy: -29.551 bonds (distance) P-C4' energy: -27.098 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -21.261 tors. eta vs tors. theta energy: -42.600 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -453.581345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.581345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.581345 (E_RNA) where: Base-Base interactions energy: -307.357 where: short stacking energy: -132.136 Base-Backbone interact. energy: -0.472 local terms energy: -145.752187 where: bonds (distance) C4'-P energy: -29.550 bonds (distance) P-C4' energy: -26.242 flat angles C4'-P-C4' energy: -29.500 flat angles P-C4'-P energy: -18.554 tors. eta vs tors. theta energy: -41.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -402.123316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.123316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.464796 (E_RNA) where: Base-Base interactions energy: -268.778 where: short stacking energy: -124.839 Base-Backbone interact. energy: -1.499 local terms energy: -132.188399 where: bonds (distance) C4'-P energy: -23.249 bonds (distance) P-C4' energy: -23.280 flat angles C4'-P-C4' energy: -27.640 flat angles P-C4'-P energy: -19.810 tors. eta vs tors. theta energy: -38.209 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: 7, replica: 5 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -397.833670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.833670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.937324 (E_RNA) where: Base-Base interactions energy: -266.940 where: short stacking energy: -121.023 Base-Backbone interact. energy: -0.350 local terms energy: -130.646944 where: bonds (distance) C4'-P energy: -20.988 bonds (distance) P-C4' energy: -27.700 flat angles C4'-P-C4' energy: -31.423 flat angles P-C4'-P energy: -15.550 tors. eta vs tors. theta energy: -34.987 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: 1 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -300.756969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.756969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.840816 (E_RNA) where: Base-Base interactions energy: -192.782 where: short stacking energy: -84.584 Base-Backbone interact. energy: 0.048 local terms energy: -108.105960 where: bonds (distance) C4'-P energy: -19.692 bonds (distance) P-C4' energy: -29.237 flat angles C4'-P-C4' energy: -25.018 flat angles P-C4'-P energy: -17.114 tors. eta vs tors. theta energy: -17.045 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -275.708080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.708080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.739366 (E_RNA) where: Base-Base interactions energy: -181.146 where: short stacking energy: -86.246 Base-Backbone interact. energy: -0.354 local terms energy: -94.239357 where: bonds (distance) C4'-P energy: -18.180 bonds (distance) P-C4' energy: -23.763 flat angles C4'-P-C4' energy: -23.138 flat angles P-C4'-P energy: -11.207 tors. eta vs tors. theta energy: -17.951 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -272.381553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.381553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.865160 (E_RNA) where: Base-Base interactions energy: -169.884 where: short stacking energy: -82.236 Base-Backbone interact. energy: 0.171 local terms energy: -103.151548 where: bonds (distance) C4'-P energy: -21.174 bonds (distance) P-C4' energy: -27.178 flat angles C4'-P-C4' energy: -26.861 flat angles P-C4'-P energy: -14.970 tors. eta vs tors. theta energy: -12.968 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -488.285130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.285130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.285130 (E_RNA) where: Base-Base interactions energy: -330.546 where: short stacking energy: -153.276 Base-Backbone interact. energy: -0.013 local terms energy: -157.726566 where: bonds (distance) C4'-P energy: -28.299 bonds (distance) P-C4' energy: -27.240 flat angles C4'-P-C4' energy: -31.674 flat angles P-C4'-P energy: -23.892 tors. eta vs tors. theta energy: -46.621 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -469.296000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.296000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.349065 (E_RNA) where: Base-Base interactions energy: -318.497 where: short stacking energy: -144.245 Base-Backbone interact. energy: 0.493 local terms energy: -151.344570 where: bonds (distance) C4'-P energy: -21.570 bonds (distance) P-C4' energy: -32.023 flat angles C4'-P-C4' energy: -34.081 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -43.620 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: 10 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -472.101475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.101475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.162435 (E_RNA) where: Base-Base interactions energy: -319.053 where: short stacking energy: -142.620 Base-Backbone interact. energy: -0.017 local terms energy: -153.093092 where: bonds (distance) C4'-P energy: -26.894 bonds (distance) P-C4' energy: -28.815 flat angles C4'-P-C4' energy: -29.253 flat angles P-C4'-P energy: -24.164 tors. eta vs tors. theta energy: -43.967 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: 3 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -476.617980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.617980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.660793 (E_RNA) where: Base-Base interactions energy: -329.079 where: short stacking energy: -151.964 Base-Backbone interact. energy: -0.005 local terms energy: -147.576673 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -25.254 flat angles C4'-P-C4' energy: -26.649 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -48.149 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: 7 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -411.759823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.759823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.793027 (E_RNA) where: Base-Base interactions energy: -285.990 where: short stacking energy: -133.469 Base-Backbone interact. energy: -0.015 local terms energy: -125.788602 where: bonds (distance) C4'-P energy: -21.583 bonds (distance) P-C4' energy: -21.510 flat angles C4'-P-C4' energy: -27.449 flat angles P-C4'-P energy: -20.946 tors. eta vs tors. theta energy: -34.301 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -453.344165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.344165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.477481 (E_RNA) where: Base-Base interactions energy: -317.175 where: short stacking energy: -147.709 Base-Backbone interact. energy: -0.061 local terms energy: -136.241211 where: bonds (distance) C4'-P energy: -21.285 bonds (distance) P-C4' energy: -25.777 flat angles C4'-P-C4' energy: -26.405 flat angles P-C4'-P energy: -22.348 tors. eta vs tors. theta energy: -40.426 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: 5 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -402.933510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.933510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.313432 (E_RNA) where: Base-Base interactions energy: -268.703 where: short stacking energy: -135.590 Base-Backbone interact. energy: -0.479 local terms energy: -134.132217 where: bonds (distance) C4'-P energy: -22.930 bonds (distance) P-C4' energy: -27.402 flat angles C4'-P-C4' energy: -30.215 flat angles P-C4'-P energy: -18.971 tors. eta vs tors. theta energy: -34.614 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -277.783863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.783863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.831149 (E_RNA) where: Base-Base interactions energy: -182.441 where: short stacking energy: -90.081 Base-Backbone interact. energy: -1.042 local terms energy: -94.348048 where: bonds (distance) C4'-P energy: -15.303 bonds (distance) P-C4' energy: -29.622 flat angles C4'-P-C4' energy: -22.997 flat angles P-C4'-P energy: -10.479 tors. eta vs tors. theta energy: -15.948 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -296.422130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.422130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.639548 (E_RNA) where: Base-Base interactions energy: -200.645 where: short stacking energy: -82.702 Base-Backbone interact. energy: -1.026 local terms energy: -94.968057 where: bonds (distance) C4'-P energy: -22.141 bonds (distance) P-C4' energy: -19.759 flat angles C4'-P-C4' energy: -27.560 flat angles P-C4'-P energy: -14.790 tors. eta vs tors. theta energy: -10.719 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: 2 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -281.229374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.229374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.229374 (E_RNA) where: Base-Base interactions energy: -171.972 where: short stacking energy: -74.045 Base-Backbone interact. energy: -0.006 local terms energy: -109.250726 where: bonds (distance) C4'-P energy: -27.405 bonds (distance) P-C4' energy: -26.896 flat angles C4'-P-C4' energy: -22.483 flat angles P-C4'-P energy: -16.817 tors. eta vs tors. theta energy: -15.651 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -480.687949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.687949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.747392 (E_RNA) where: Base-Base interactions energy: -330.610 where: short stacking energy: -146.899 Base-Backbone interact. energy: -0.104 local terms energy: -150.033534 where: bonds (distance) C4'-P energy: -24.551 bonds (distance) P-C4' energy: -25.137 flat angles C4'-P-C4' energy: -34.127 flat angles P-C4'-P energy: -22.081 tors. eta vs tors. theta energy: -44.137 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: 10 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -488.804268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.804268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.812861 (E_RNA) where: Base-Base interactions energy: -329.869 where: short stacking energy: -150.993 Base-Backbone interact. energy: -1.295 local terms energy: -157.649055 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -30.910 flat angles C4'-P-C4' energy: -32.652 flat angles P-C4'-P energy: -23.103 tors. eta vs tors. theta energy: -46.249 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -431.774460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.774460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.822700 (E_RNA) where: Base-Base interactions energy: -299.569 where: short stacking energy: -141.845 Base-Backbone interact. energy: -0.265 local terms energy: -131.988420 where: bonds (distance) C4'-P energy: -19.080 bonds (distance) P-C4' energy: -24.623 flat angles C4'-P-C4' energy: -27.586 flat angles P-C4'-P energy: -18.008 tors. eta vs tors. theta energy: -42.692 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: 3 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -464.605448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.605448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.736635 (E_RNA) where: Base-Base interactions energy: -326.088 where: short stacking energy: -152.553 Base-Backbone interact. energy: 0.025 local terms energy: -138.673758 where: bonds (distance) C4'-P energy: -25.330 bonds (distance) P-C4' energy: -23.231 flat angles C4'-P-C4' energy: -23.953 flat angles P-C4'-P energy: -19.290 tors. eta vs tors. theta energy: -46.869 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -408.762764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.762764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.848247 (E_RNA) where: Base-Base interactions energy: -279.480 where: short stacking energy: -139.197 Base-Backbone interact. energy: 1.651 local terms energy: -131.019427 where: bonds (distance) C4'-P energy: -23.450 bonds (distance) P-C4' energy: -27.033 flat angles C4'-P-C4' energy: -24.917 flat angles P-C4'-P energy: -21.323 tors. eta vs tors. theta energy: -34.296 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -437.174363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.174363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.279914 (E_RNA) where: Base-Base interactions energy: -294.707 where: short stacking energy: -134.318 Base-Backbone interact. energy: -0.029 local terms energy: -142.543864 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -26.755 flat angles C4'-P-C4' energy: -28.070 flat angles P-C4'-P energy: -20.883 tors. eta vs tors. theta energy: -42.099 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -352.251523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.251523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.517007 (E_RNA) where: Base-Base interactions energy: -239.815 where: short stacking energy: -115.893 Base-Backbone interact. energy: -0.209 local terms energy: -112.493392 where: bonds (distance) C4'-P energy: -22.147 bonds (distance) P-C4' energy: -15.595 flat angles C4'-P-C4' energy: -28.780 flat angles P-C4'-P energy: -18.855 tors. eta vs tors. theta energy: -27.117 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: 8 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -301.543601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.543601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.765369 (E_RNA) where: Base-Base interactions energy: -195.298 where: short stacking energy: -95.797 Base-Backbone interact. energy: -0.327 local terms energy: -106.140032 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -19.146 flat angles C4'-P-C4' energy: -23.096 flat angles P-C4'-P energy: -20.580 tors. eta vs tors. theta energy: -18.693 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -305.805682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.805682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.895077 (E_RNA) where: Base-Base interactions energy: -192.184 where: short stacking energy: -81.864 Base-Backbone interact. energy: 0.935 local terms energy: -114.645570 where: bonds (distance) C4'-P energy: -25.273 bonds (distance) P-C4' energy: -28.241 flat angles C4'-P-C4' energy: -29.347 flat angles P-C4'-P energy: -15.065 tors. eta vs tors. theta energy: -16.720 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: 2 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -274.035115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.035115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.335678 (E_RNA) where: Base-Base interactions energy: -166.372 where: short stacking energy: -74.518 Base-Backbone interact. energy: -0.105 local terms energy: -107.859097 where: bonds (distance) C4'-P energy: -21.566 bonds (distance) P-C4' energy: -26.604 flat angles C4'-P-C4' energy: -21.150 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -17.794 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: 6 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -491.618609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.618609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.618609 (E_RNA) where: Base-Base interactions energy: -342.617 where: short stacking energy: -155.807 Base-Backbone interact. energy: -0.065 local terms energy: -148.937177 where: bonds (distance) C4'-P energy: -24.019 bonds (distance) P-C4' energy: -27.104 flat angles C4'-P-C4' energy: -28.931 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: -47.142 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: 2, replica: 10 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -483.843155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.843155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.843155 (E_RNA) where: Base-Base interactions energy: -328.806 where: short stacking energy: -151.998 Base-Backbone interact. energy: -0.680 local terms energy: -154.356563 where: bonds (distance) C4'-P energy: -27.069 bonds (distance) P-C4' energy: -28.153 flat angles C4'-P-C4' energy: -31.704 flat angles P-C4'-P energy: -21.924 tors. eta vs tors. theta energy: -45.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -462.304737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.304737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.379995 (E_RNA) where: Base-Base interactions energy: -321.229 where: short stacking energy: -148.581 Base-Backbone interact. energy: -0.309 local terms energy: -140.841723 where: bonds (distance) C4'-P energy: -24.600 bonds (distance) P-C4' energy: -22.421 flat angles C4'-P-C4' energy: -30.879 flat angles P-C4'-P energy: -23.603 tors. eta vs tors. theta energy: -39.337 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: 9 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -415.892918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.892918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.927716 (E_RNA) where: Base-Base interactions energy: -280.353 where: short stacking energy: -121.009 Base-Backbone interact. energy: -0.292 local terms energy: -135.282569 where: bonds (distance) C4'-P energy: -28.705 bonds (distance) P-C4' energy: -24.492 flat angles C4'-P-C4' energy: -25.301 flat angles P-C4'-P energy: -21.080 tors. eta vs tors. theta energy: -35.704 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: 4 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -429.081113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.081113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.139620 (E_RNA) where: Base-Base interactions energy: -290.271 where: short stacking energy: -127.308 Base-Backbone interact. energy: 0.958 local terms energy: -139.827086 where: bonds (distance) C4'-P energy: -28.809 bonds (distance) P-C4' energy: -25.781 flat angles C4'-P-C4' energy: -29.629 flat angles P-C4'-P energy: -18.678 tors. eta vs tors. theta energy: -36.931 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: 7 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -400.364945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.364945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.415053 (E_RNA) where: Base-Base interactions energy: -278.653 where: short stacking energy: -123.451 Base-Backbone interact. energy: -0.633 local terms energy: -121.129064 where: bonds (distance) C4'-P energy: -22.329 bonds (distance) P-C4' energy: -20.360 flat angles C4'-P-C4' energy: -30.792 flat angles P-C4'-P energy: -16.990 tors. eta vs tors. theta energy: -30.658 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -317.203947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.203947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.408363 (E_RNA) where: Base-Base interactions energy: -204.721 where: short stacking energy: -98.332 Base-Backbone interact. energy: -1.225 local terms energy: -111.462622 where: bonds (distance) C4'-P energy: -24.669 bonds (distance) P-C4' energy: -24.239 flat angles C4'-P-C4' energy: -22.262 flat angles P-C4'-P energy: -14.583 tors. eta vs tors. theta energy: -25.710 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -337.442129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.442129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.625035 (E_RNA) where: Base-Base interactions energy: -213.252 where: short stacking energy: -92.154 Base-Backbone interact. energy: 0.360 local terms energy: -124.733820 where: bonds (distance) C4'-P energy: -19.928 bonds (distance) P-C4' energy: -23.052 flat angles C4'-P-C4' energy: -30.597 flat angles P-C4'-P energy: -23.150 tors. eta vs tors. theta energy: -28.006 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: 1 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -310.085145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.085145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.127150 (E_RNA) where: Base-Base interactions energy: -214.211 where: short stacking energy: -98.122 Base-Backbone interact. energy: -0.317 local terms energy: -95.599315 where: bonds (distance) C4'-P energy: -16.807 bonds (distance) P-C4' energy: -23.617 flat angles C4'-P-C4' energy: -23.616 flat angles P-C4'-P energy: -14.493 tors. eta vs tors. theta energy: -17.067 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -278.024533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.024533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.337971 (E_RNA) where: Base-Base interactions energy: -177.881 where: short stacking energy: -77.195 Base-Backbone interact. energy: -0.357 local terms energy: -100.099870 where: bonds (distance) C4'-P energy: -19.510 bonds (distance) P-C4' energy: -24.941 flat angles C4'-P-C4' energy: -22.013 flat angles P-C4'-P energy: -18.106 tors. eta vs tors. theta energy: -15.530 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: 6 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -490.093369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.093369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.137416 (E_RNA) where: Base-Base interactions energy: -333.506 where: short stacking energy: -155.271 Base-Backbone interact. energy: -0.011 local terms energy: -156.620889 where: bonds (distance) C4'-P energy: -22.781 bonds (distance) P-C4' energy: -28.734 flat angles C4'-P-C4' energy: -35.199 flat angles P-C4'-P energy: -26.348 tors. eta vs tors. theta energy: -43.558 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -486.015707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.015707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.047474 (E_RNA) where: Base-Base interactions energy: -334.740 where: short stacking energy: -156.562 Base-Backbone interact. energy: -0.004 local terms energy: -151.304082 where: bonds (distance) C4'-P energy: -24.105 bonds (distance) P-C4' energy: -27.799 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -21.850 tors. eta vs tors. theta energy: -47.193 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -479.134973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.134973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.326269 (E_RNA) where: Base-Base interactions energy: -321.680 where: short stacking energy: -149.067 Base-Backbone interact. energy: -0.002 local terms energy: -157.644404 where: bonds (distance) C4'-P energy: -26.332 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -31.226 flat angles P-C4'-P energy: -25.271 tors. eta vs tors. theta energy: -46.753 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: 4 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -419.308247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.308247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.380800 (E_RNA) where: Base-Base interactions energy: -276.943 where: short stacking energy: -122.712 Base-Backbone interact. energy: -1.061 local terms energy: -141.376798 where: bonds (distance) C4'-P energy: -25.271 bonds (distance) P-C4' energy: -29.991 flat angles C4'-P-C4' energy: -28.331 flat angles P-C4'-P energy: -22.541 tors. eta vs tors. theta energy: -35.243 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -408.698207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.698207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.728211 (E_RNA) where: Base-Base interactions energy: -279.243 where: short stacking energy: -128.345 Base-Backbone interact. energy: -0.244 local terms energy: -129.240641 where: bonds (distance) C4'-P energy: -19.790 bonds (distance) P-C4' energy: -26.434 flat angles C4'-P-C4' energy: -25.963 flat angles P-C4'-P energy: -21.643 tors. eta vs tors. theta energy: -35.410 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: 7 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -394.064230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.064230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.232341 (E_RNA) where: Base-Base interactions energy: -265.216 where: short stacking energy: -118.196 Base-Backbone interact. energy: -0.373 local terms energy: -128.643195 where: bonds (distance) C4'-P energy: -28.050 bonds (distance) P-C4' energy: -23.995 flat angles C4'-P-C4' energy: -28.322 flat angles P-C4'-P energy: -12.853 tors. eta vs tors. theta energy: -35.423 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: 223 Temperature: 1.200000 Total energy: -339.650853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.650853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.968391 (E_RNA) where: Base-Base interactions energy: -222.137 where: short stacking energy: -99.042 Base-Backbone interact. energy: -0.122 local terms energy: -117.708729 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -20.949 flat angles C4'-P-C4' energy: -25.765 flat angles P-C4'-P energy: -17.659 tors. eta vs tors. theta energy: -28.402 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: 223 Temperature: 1.250000 Total energy: -338.984678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.984678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.027189 (E_RNA) where: Base-Base interactions energy: -217.777 where: short stacking energy: -91.887 Base-Backbone interact. energy: -0.037 local terms energy: -121.212860 where: bonds (distance) C4'-P energy: -20.549 bonds (distance) P-C4' energy: -27.465 flat angles C4'-P-C4' energy: -32.556 flat angles P-C4'-P energy: -19.774 tors. eta vs tors. theta energy: -20.870 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -290.486755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.486755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.551559 (E_RNA) where: Base-Base interactions energy: -193.668 where: short stacking energy: -92.825 Base-Backbone interact. energy: -0.744 local terms energy: -96.139330 where: bonds (distance) C4'-P energy: -14.401 bonds (distance) P-C4' energy: -28.024 flat angles C4'-P-C4' energy: -22.010 flat angles P-C4'-P energy: -14.116 tors. eta vs tors. theta energy: -17.588 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: 2 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -272.086958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.086958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.220270 (E_RNA) where: Base-Base interactions energy: -185.035 where: short stacking energy: -87.546 Base-Backbone interact. energy: -0.004 local terms energy: -87.180511 where: bonds (distance) C4'-P energy: -12.145 bonds (distance) P-C4' energy: -28.073 flat angles C4'-P-C4' energy: -19.638 flat angles P-C4'-P energy: -15.143 tors. eta vs tors. theta energy: -12.182 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -497.880045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.880045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.965074 (E_RNA) where: Base-Base interactions energy: -335.104 where: short stacking energy: -157.725 Base-Backbone interact. energy: -0.003 local terms energy: -162.857455 where: bonds (distance) C4'-P energy: -29.885 bonds (distance) P-C4' energy: -29.407 flat angles C4'-P-C4' energy: -32.951 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -47.453 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -483.548271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.548271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.551252 (E_RNA) where: Base-Base interactions energy: -329.165 where: short stacking energy: -146.598 Base-Backbone interact. energy: 0.817 local terms energy: -155.203430 where: bonds (distance) C4'-P energy: -24.528 bonds (distance) P-C4' energy: -27.687 flat angles C4'-P-C4' energy: -33.288 flat angles P-C4'-P energy: -23.092 tors. eta vs tors. theta energy: -46.608 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -473.302586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.302586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.302586 (E_RNA) where: Base-Base interactions energy: -320.380 where: short stacking energy: -141.845 Base-Backbone interact. energy: -1.375 local terms energy: -151.547178 where: bonds (distance) C4'-P energy: -26.741 bonds (distance) P-C4' energy: -28.827 flat angles C4'-P-C4' energy: -28.370 flat angles P-C4'-P energy: -21.607 tors. eta vs tors. theta energy: -46.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -431.655847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.655847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.731148 (E_RNA) where: Base-Base interactions energy: -293.131 where: short stacking energy: -131.663 Base-Backbone interact. energy: -0.000 local terms energy: -138.599500 where: bonds (distance) C4'-P energy: -23.151 bonds (distance) P-C4' energy: -24.683 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -19.499 tors. eta vs tors. theta energy: -39.937 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: 7 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -411.761513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.761513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.808083 (E_RNA) where: Base-Base interactions energy: -278.622 where: short stacking energy: -123.545 Base-Backbone interact. energy: -0.645 local terms energy: -132.540966 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -29.094 flat angles C4'-P-C4' energy: -29.373 flat angles P-C4'-P energy: -16.141 tors. eta vs tors. theta energy: -31.496 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: 9 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -402.889264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.889264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.028920 (E_RNA) where: Base-Base interactions energy: -271.827 where: short stacking energy: -139.647 Base-Backbone interact. energy: -0.016 local terms energy: -131.186623 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -27.007 flat angles C4'-P-C4' energy: -24.950 flat angles P-C4'-P energy: -15.490 tors. eta vs tors. theta energy: -39.889 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: 8 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -361.894443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.894443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.940423 (E_RNA) where: Base-Base interactions energy: -239.603 where: short stacking energy: -111.052 Base-Backbone interact. energy: 0.526 local terms energy: -122.862502 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -18.635 flat angles C4'-P-C4' energy: -27.929 flat angles P-C4'-P energy: -15.988 tors. eta vs tors. theta energy: -32.734 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -347.599327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.599327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.745865 (E_RNA) where: Base-Base interactions energy: -226.849 where: short stacking energy: -116.799 Base-Backbone interact. energy: 0.501 local terms energy: -121.397276 where: bonds (distance) C4'-P energy: -21.448 bonds (distance) P-C4' energy: -27.698 flat angles C4'-P-C4' energy: -26.237 flat angles P-C4'-P energy: -13.984 tors. eta vs tors. theta energy: -32.030 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -276.802489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.802489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.353527 (E_RNA) where: Base-Base interactions energy: -175.706 where: short stacking energy: -91.573 Base-Backbone interact. energy: -0.218 local terms energy: -101.428704 where: bonds (distance) C4'-P energy: -21.690 bonds (distance) P-C4' energy: -23.036 flat angles C4'-P-C4' energy: -25.208 flat angles P-C4'-P energy: -14.958 tors. eta vs tors. theta energy: -16.535 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: 1 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -280.323127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.323127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.323127 (E_RNA) where: Base-Base interactions energy: -183.480 where: short stacking energy: -82.180 Base-Backbone interact. energy: 2.227 local terms energy: -99.069658 where: bonds (distance) C4'-P energy: -19.753 bonds (distance) P-C4' energy: -17.390 flat angles C4'-P-C4' energy: -26.032 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -15.519 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -492.247208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.247208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.272996 (E_RNA) where: Base-Base interactions energy: -339.600 where: short stacking energy: -156.026 Base-Backbone interact. energy: -0.246 local terms energy: -152.426988 where: bonds (distance) C4'-P energy: -26.465 bonds (distance) P-C4' energy: -27.131 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -24.160 tors. eta vs tors. theta energy: -45.147 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -490.740605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.740605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.874273 (E_RNA) where: Base-Base interactions energy: -343.645 where: short stacking energy: -150.286 Base-Backbone interact. energy: -0.486 local terms energy: -146.743074 where: bonds (distance) C4'-P energy: -25.450 bonds (distance) P-C4' energy: -27.978 flat angles C4'-P-C4' energy: -31.405 flat angles P-C4'-P energy: -15.911 tors. eta vs tors. theta energy: -45.998 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -483.200905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.200905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.215644 (E_RNA) where: Base-Base interactions energy: -327.061 where: short stacking energy: -152.258 Base-Backbone interact. energy: -0.002 local terms energy: -156.152851 where: bonds (distance) C4'-P energy: -30.601 bonds (distance) P-C4' energy: -24.490 flat angles C4'-P-C4' energy: -29.573 flat angles P-C4'-P energy: -26.337 tors. eta vs tors. theta energy: -45.152 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: 225 Temperature: 1.050000 Total energy: -407.811039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.811039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.984703 (E_RNA) where: Base-Base interactions energy: -273.006 where: short stacking energy: -128.502 Base-Backbone interact. energy: -0.013 local terms energy: -134.965775 where: bonds (distance) C4'-P energy: -25.474 bonds (distance) P-C4' energy: -24.681 flat angles C4'-P-C4' energy: -31.176 flat angles P-C4'-P energy: -23.014 tors. eta vs tors. theta energy: -30.621 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: 4 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -425.696342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.696342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.885408 (E_RNA) where: Base-Base interactions energy: -293.186 where: short stacking energy: -126.953 Base-Backbone interact. energy: -0.205 local terms energy: -132.494254 where: bonds (distance) C4'-P energy: -24.642 bonds (distance) P-C4' energy: -29.947 flat angles C4'-P-C4' energy: -23.644 flat angles P-C4'-P energy: -19.442 tors. eta vs tors. theta energy: -34.819 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: 8 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -351.150800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.150800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.199875 (E_RNA) where: Base-Base interactions energy: -240.199 where: short stacking energy: -111.836 Base-Backbone interact. energy: -0.123 local terms energy: -110.877369 where: bonds (distance) C4'-P energy: -26.477 bonds (distance) P-C4' energy: -25.151 flat angles C4'-P-C4' energy: -21.253 flat angles P-C4'-P energy: -14.534 tors. eta vs tors. theta energy: -23.462 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: 9 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -391.691058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.691058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.693431 (E_RNA) where: Base-Base interactions energy: -266.435 where: short stacking energy: -120.689 Base-Backbone interact. energy: -0.311 local terms energy: -124.947808 where: bonds (distance) C4'-P energy: -20.158 bonds (distance) P-C4' energy: -26.797 flat angles C4'-P-C4' energy: -23.256 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -33.641 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -289.854423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.854423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.160758 (E_RNA) where: Base-Base interactions energy: -192.023 where: short stacking energy: -86.437 Base-Backbone interact. energy: -0.378 local terms energy: -97.760425 where: bonds (distance) C4'-P energy: -21.443 bonds (distance) P-C4' energy: -23.147 flat angles C4'-P-C4' energy: -20.929 flat angles P-C4'-P energy: -20.688 tors. eta vs tors. theta energy: -11.553 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: 5 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -326.939827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.939827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.293177 (E_RNA) where: Base-Base interactions energy: -211.351 where: short stacking energy: -97.545 Base-Backbone interact. energy: -0.135 local terms energy: -115.806964 where: bonds (distance) C4'-P energy: -23.534 bonds (distance) P-C4' energy: -23.023 flat angles C4'-P-C4' energy: -27.731 flat angles P-C4'-P energy: -14.770 tors. eta vs tors. theta energy: -26.748 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: 1 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -275.980855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.980855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.129413 (E_RNA) where: Base-Base interactions energy: -177.156 where: short stacking energy: -84.359 Base-Backbone interact. energy: -0.277 local terms energy: -98.696484 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -26.381 flat angles C4'-P-C4' energy: -18.197 flat angles P-C4'-P energy: -15.197 tors. eta vs tors. theta energy: -13.401 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: 10 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -485.597569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.597569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.608646 (E_RNA) where: Base-Base interactions energy: -338.429 where: short stacking energy: -155.119 Base-Backbone interact. energy: -0.323 local terms energy: -146.856037 where: bonds (distance) C4'-P energy: -29.524 bonds (distance) P-C4' energy: -24.266 flat angles C4'-P-C4' energy: -29.853 flat angles P-C4'-P energy: -18.435 tors. eta vs tors. theta energy: -44.778 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: 6 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -483.897099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.897099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.996317 (E_RNA) where: Base-Base interactions energy: -326.401 where: short stacking energy: -147.230 Base-Backbone interact. energy: -0.324 local terms energy: -157.270537 where: bonds (distance) C4'-P energy: -28.916 bonds (distance) P-C4' energy: -27.858 flat angles C4'-P-C4' energy: -30.997 flat angles P-C4'-P energy: -22.947 tors. eta vs tors. theta energy: -46.552 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: 226 Temperature: 1.000000 Total energy: -469.623264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.623264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.708091 (E_RNA) where: Base-Base interactions energy: -324.181 where: short stacking energy: -144.137 Base-Backbone interact. energy: -0.406 local terms energy: -145.120738 where: bonds (distance) C4'-P energy: -25.770 bonds (distance) P-C4' energy: -23.966 flat angles C4'-P-C4' energy: -30.523 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -41.493 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: 7 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -430.405596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.405596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.479126 (E_RNA) where: Base-Base interactions energy: -295.930 where: short stacking energy: -144.036 Base-Backbone interact. energy: -0.006 local terms energy: -134.543379 where: bonds (distance) C4'-P energy: -22.464 bonds (distance) P-C4' energy: -28.783 flat angles C4'-P-C4' energy: -29.347 flat angles P-C4'-P energy: -12.047 tors. eta vs tors. theta energy: -41.902 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: 4 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -428.256022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.256022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.302008 (E_RNA) where: Base-Base interactions energy: -280.125 where: short stacking energy: -129.846 Base-Backbone interact. energy: -0.891 local terms energy: -147.285556 where: bonds (distance) C4'-P energy: -31.018 bonds (distance) P-C4' energy: -28.878 flat angles C4'-P-C4' energy: -27.633 flat angles P-C4'-P energy: -19.288 tors. eta vs tors. theta energy: -40.468 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -358.070966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.070966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.070966 (E_RNA) where: Base-Base interactions energy: -236.632 where: short stacking energy: -101.940 Base-Backbone interact. energy: -0.581 local terms energy: -120.857338 where: bonds (distance) C4'-P energy: -27.757 bonds (distance) P-C4' energy: -27.186 flat angles C4'-P-C4' energy: -27.813 flat angles P-C4'-P energy: -19.370 tors. eta vs tors. theta energy: -18.732 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -396.227539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.227539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.228158 (E_RNA) where: Base-Base interactions energy: -268.924 where: short stacking energy: -126.678 Base-Backbone interact. energy: -0.725 local terms energy: -126.579222 where: bonds (distance) C4'-P energy: -25.533 bonds (distance) P-C4' energy: -24.960 flat angles C4'-P-C4' energy: -28.551 flat angles P-C4'-P energy: -11.857 tors. eta vs tors. theta energy: -35.678 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -292.709109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.709109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.016906 (E_RNA) where: Base-Base interactions energy: -205.316 where: short stacking energy: -91.391 Base-Backbone interact. energy: 5.232 local terms energy: -92.932202 where: bonds (distance) C4'-P energy: -17.092 bonds (distance) P-C4' energy: -15.987 flat angles C4'-P-C4' energy: -25.304 flat angles P-C4'-P energy: -14.874 tors. eta vs tors. theta energy: -19.675 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: 5 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -328.251599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.251599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.411478 (E_RNA) where: Base-Base interactions energy: -207.613 where: short stacking energy: -95.625 Base-Backbone interact. energy: -0.967 local terms energy: -119.830848 where: bonds (distance) C4'-P energy: -23.671 bonds (distance) P-C4' energy: -29.038 flat angles C4'-P-C4' energy: -27.970 flat angles P-C4'-P energy: -16.915 tors. eta vs tors. theta energy: -22.237 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: 226 Temperature: 1.350000 Total energy: -271.030156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.030156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.622325 (E_RNA) where: Base-Base interactions energy: -173.534 where: short stacking energy: -76.926 Base-Backbone interact. energy: -0.893 local terms energy: -97.195136 where: bonds (distance) C4'-P energy: -18.384 bonds (distance) P-C4' energy: -25.827 flat angles C4'-P-C4' energy: -21.011 flat angles P-C4'-P energy: -18.875 tors. eta vs tors. theta energy: -13.098 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: 10 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -492.172778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.172778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.275694 (E_RNA) where: Base-Base interactions energy: -336.738 where: short stacking energy: -153.946 Base-Backbone interact. energy: -0.440 local terms energy: -155.098204 where: bonds (distance) C4'-P energy: -25.294 bonds (distance) P-C4' energy: -30.613 flat angles C4'-P-C4' energy: -30.928 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -43.932 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: 3 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -500.240976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.240976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.513078 (E_RNA) where: Base-Base interactions energy: -339.996 where: short stacking energy: -157.962 Base-Backbone interact. energy: -1.301 local terms energy: -159.216596 where: bonds (distance) C4'-P energy: -26.398 bonds (distance) P-C4' energy: -29.506 flat angles C4'-P-C4' energy: -34.895 flat angles P-C4'-P energy: -25.438 tors. eta vs tors. theta energy: -42.979 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: 6 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -471.231515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.231515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.437924 (E_RNA) where: Base-Base interactions energy: -319.699 where: short stacking energy: -143.296 Base-Backbone interact. energy: 0.642 local terms energy: -152.380633 where: bonds (distance) C4'-P energy: -26.564 bonds (distance) P-C4' energy: -32.401 flat angles C4'-P-C4' energy: -26.984 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: -42.525 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -421.401833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.401833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.569586 (E_RNA) where: Base-Base interactions energy: -287.690 where: short stacking energy: -143.370 Base-Backbone interact. energy: -0.312 local terms energy: -133.568483 where: bonds (distance) C4'-P energy: -25.511 bonds (distance) P-C4' energy: -21.867 flat angles C4'-P-C4' energy: -25.179 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -38.235 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: 7 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -445.040258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.040258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.074617 (E_RNA) where: Base-Base interactions energy: -306.370 where: short stacking energy: -137.698 Base-Backbone interact. energy: -0.038 local terms energy: -138.666815 where: bonds (distance) C4'-P energy: -20.008 bonds (distance) P-C4' energy: -27.152 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -18.951 tors. eta vs tors. theta energy: -40.261 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -396.034550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.034550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.243821 (E_RNA) where: Base-Base interactions energy: -269.090 where: short stacking energy: -127.206 Base-Backbone interact. energy: -0.376 local terms energy: -126.777743 where: bonds (distance) C4'-P energy: -23.645 bonds (distance) P-C4' energy: -21.602 flat angles C4'-P-C4' energy: -26.526 flat angles P-C4'-P energy: -20.398 tors. eta vs tors. theta energy: -34.606 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -302.102717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.102717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.208124 (E_RNA) where: Base-Base interactions energy: -200.665 where: short stacking energy: -94.211 Base-Backbone interact. energy: 0.259 local terms energy: -101.802077 where: bonds (distance) C4'-P energy: -21.191 bonds (distance) P-C4' energy: -19.003 flat angles C4'-P-C4' energy: -25.285 flat angles P-C4'-P energy: -16.769 tors. eta vs tors. theta energy: -19.554 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -345.303595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.303595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.322029 (E_RNA) where: Base-Base interactions energy: -227.545 where: short stacking energy: -99.347 Base-Backbone interact. energy: -0.089 local terms energy: -117.688272 where: bonds (distance) C4'-P energy: -21.024 bonds (distance) P-C4' energy: -23.540 flat angles C4'-P-C4' energy: -28.100 flat angles P-C4'-P energy: -19.765 tors. eta vs tors. theta energy: -25.258 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: 2 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -300.446547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.446547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.447270 (E_RNA) where: Base-Base interactions energy: -201.553 where: short stacking energy: -85.956 Base-Backbone interact. energy: -0.452 local terms energy: -98.442707 where: bonds (distance) C4'-P energy: -24.229 bonds (distance) P-C4' energy: -23.002 flat angles C4'-P-C4' energy: -24.251 flat angles P-C4'-P energy: -10.861 tors. eta vs tors. theta energy: -16.099 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: 227 Temperature: 1.350000 Total energy: -271.465566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.465566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.594001 (E_RNA) where: Base-Base interactions energy: -166.772 where: short stacking energy: -74.012 Base-Backbone interact. energy: -0.312 local terms energy: -104.510432 where: bonds (distance) C4'-P energy: -16.541 bonds (distance) P-C4' energy: -30.253 flat angles C4'-P-C4' energy: -20.607 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -14.773 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -488.136676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.136676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.262551 (E_RNA) where: Base-Base interactions energy: -336.584 where: short stacking energy: -155.597 Base-Backbone interact. energy: 0.140 local terms energy: -151.818430 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -30.200 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -17.323 tors. eta vs tors. theta energy: -47.997 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: 10 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -494.998948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.998948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.998948 (E_RNA) where: Base-Base interactions energy: -340.410 where: short stacking energy: -160.900 Base-Backbone interact. energy: -0.088 local terms energy: -154.500966 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -29.196 flat angles C4'-P-C4' energy: -30.100 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -47.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -463.776594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.776594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.814525 (E_RNA) where: Base-Base interactions energy: -327.952 where: short stacking energy: -143.722 Base-Backbone interact. energy: -0.132 local terms energy: -135.730163 where: bonds (distance) C4'-P energy: -22.317 bonds (distance) P-C4' energy: -23.314 flat angles C4'-P-C4' energy: -28.266 flat angles P-C4'-P energy: -18.689 tors. eta vs tors. theta energy: -43.144 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: 228 Temperature: 1.050000 Total energy: -414.263415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.263415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.399707 (E_RNA) where: Base-Base interactions energy: -284.409 where: short stacking energy: -127.577 Base-Backbone interact. energy: -0.035 local terms energy: -129.955530 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -29.515 flat angles C4'-P-C4' energy: -25.921 flat angles P-C4'-P energy: -14.782 tors. eta vs tors. theta energy: -33.572 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: 7 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -456.380157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.380157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.429168 (E_RNA) where: Base-Base interactions energy: -315.343 where: short stacking energy: -142.878 Base-Backbone interact. energy: -0.001 local terms energy: -141.084894 where: bonds (distance) C4'-P energy: -18.826 bonds (distance) P-C4' energy: -27.771 flat angles C4'-P-C4' energy: -30.161 flat angles P-C4'-P energy: -19.378 tors. eta vs tors. theta energy: -44.948 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: 9 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -396.820416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.820416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.849537 (E_RNA) where: Base-Base interactions energy: -265.045 where: short stacking energy: -116.772 Base-Backbone interact. energy: 2.172 local terms energy: -133.976383 where: bonds (distance) C4'-P energy: -27.111 bonds (distance) P-C4' energy: -23.422 flat angles C4'-P-C4' energy: -29.362 flat angles P-C4'-P energy: -21.400 tors. eta vs tors. theta energy: -32.681 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -332.217796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.217796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.365726 (E_RNA) where: Base-Base interactions energy: -217.455 where: short stacking energy: -99.996 Base-Backbone interact. energy: -0.504 local terms energy: -114.406338 where: bonds (distance) C4'-P energy: -21.932 bonds (distance) P-C4' energy: -29.292 flat angles C4'-P-C4' energy: -22.759 flat angles P-C4'-P energy: -19.807 tors. eta vs tors. theta energy: -20.616 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -286.947225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.947225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.048493 (E_RNA) where: Base-Base interactions energy: -197.398 where: short stacking energy: -102.664 Base-Backbone interact. energy: -0.389 local terms energy: -89.261856 where: bonds (distance) C4'-P energy: -14.835 bonds (distance) P-C4' energy: -16.604 flat angles C4'-P-C4' energy: -23.420 flat angles P-C4'-P energy: -10.657 tors. eta vs tors. theta energy: -23.746 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: 1 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -326.066342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.066342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.262251 (E_RNA) where: Base-Base interactions energy: -210.463 where: short stacking energy: -100.662 Base-Backbone interact. energy: -0.255 local terms energy: -115.544012 where: bonds (distance) C4'-P energy: -20.665 bonds (distance) P-C4' energy: -18.396 flat angles C4'-P-C4' energy: -26.721 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -29.114 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -291.365590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.365590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.484752 (E_RNA) where: Base-Base interactions energy: -189.685 where: short stacking energy: -85.414 Base-Backbone interact. energy: -0.738 local terms energy: -101.061780 where: bonds (distance) C4'-P energy: -22.875 bonds (distance) P-C4' energy: -18.544 flat angles C4'-P-C4' energy: -22.415 flat angles P-C4'-P energy: -19.672 tors. eta vs tors. theta energy: -17.556 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: 3 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -480.621041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.621041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.621041 (E_RNA) where: Base-Base interactions energy: -324.681 where: short stacking energy: -150.848 Base-Backbone interact. energy: -0.061 local terms energy: -155.879257 where: bonds (distance) C4'-P energy: -28.874 bonds (distance) P-C4' energy: -30.477 flat angles C4'-P-C4' energy: -31.143 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -41.978 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: 2, replica: 6 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -478.472089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.472089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.677854 (E_RNA) where: Base-Base interactions energy: -330.823 where: short stacking energy: -156.566 Base-Backbone interact. energy: -1.055 local terms energy: -146.800584 where: bonds (distance) C4'-P energy: -25.938 bonds (distance) P-C4' energy: -26.349 flat angles C4'-P-C4' energy: -32.628 flat angles P-C4'-P energy: -17.264 tors. eta vs tors. theta energy: -44.622 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: 10 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -466.944269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.944269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.948053 (E_RNA) where: Base-Base interactions energy: -320.194 where: short stacking energy: -146.848 Base-Backbone interact. energy: -0.012 local terms energy: -146.742419 where: bonds (distance) C4'-P energy: -28.867 bonds (distance) P-C4' energy: -23.875 flat angles C4'-P-C4' energy: -27.581 flat angles P-C4'-P energy: -22.105 tors. eta vs tors. theta energy: -44.314 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -459.734676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.734676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.793789 (E_RNA) where: Base-Base interactions energy: -308.653 where: short stacking energy: -138.445 Base-Backbone interact. energy: -0.162 local terms energy: -150.979469 where: bonds (distance) C4'-P energy: -26.158 bonds (distance) P-C4' energy: -27.661 flat angles C4'-P-C4' energy: -30.324 flat angles P-C4'-P energy: -25.242 tors. eta vs tors. theta energy: -41.596 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -422.793543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.793543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.924859 (E_RNA) where: Base-Base interactions energy: -287.036 where: short stacking energy: -136.652 Base-Backbone interact. energy: -0.463 local terms energy: -135.425579 where: bonds (distance) C4'-P energy: -22.191 bonds (distance) P-C4' energy: -23.992 flat angles C4'-P-C4' energy: -29.623 flat angles P-C4'-P energy: -16.641 tors. eta vs tors. theta energy: -42.978 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -415.751307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.751307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.770871 (E_RNA) where: Base-Base interactions energy: -284.882 where: short stacking energy: -134.038 Base-Backbone interact. energy: -0.312 local terms energy: -130.576688 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -22.184 flat angles C4'-P-C4' energy: -25.989 flat angles P-C4'-P energy: -21.305 tors. eta vs tors. theta energy: -40.236 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: 229 Temperature: 1.200000 Total energy: -366.424193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.424193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.449739 (E_RNA) where: Base-Base interactions energy: -247.448 where: short stacking energy: -113.484 Base-Backbone interact. energy: 1.227 local terms energy: -120.228884 where: bonds (distance) C4'-P energy: -27.148 bonds (distance) P-C4' energy: -24.426 flat angles C4'-P-C4' energy: -25.480 flat angles P-C4'-P energy: -15.785 tors. eta vs tors. theta energy: -27.391 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -359.647584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.647584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.764185 (E_RNA) where: Base-Base interactions energy: -243.025 where: short stacking energy: -101.805 Base-Backbone interact. energy: 2.995 local terms energy: -119.734016 where: bonds (distance) C4'-P energy: -24.830 bonds (distance) P-C4' energy: -25.857 flat angles C4'-P-C4' energy: -27.645 flat angles P-C4'-P energy: -18.888 tors. eta vs tors. theta energy: -22.514 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: 9, replica: 8 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -292.073834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.073834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.208692 (E_RNA) where: Base-Base interactions energy: -179.965 where: short stacking energy: -82.355 Base-Backbone interact. energy: -0.315 local terms energy: -111.929074 where: bonds (distance) C4'-P energy: -23.400 bonds (distance) P-C4' energy: -28.180 flat angles C4'-P-C4' energy: -25.478 flat angles P-C4'-P energy: -15.505 tors. eta vs tors. theta energy: -19.366 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: 2 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -281.893332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.893332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.004342 (E_RNA) where: Base-Base interactions energy: -187.103 where: short stacking energy: -82.916 Base-Backbone interact. energy: 1.017 local terms energy: -95.919128 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -22.075 flat angles C4'-P-C4' energy: -20.453 flat angles P-C4'-P energy: -12.602 tors. eta vs tors. theta energy: -16.285 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: 6 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -493.951130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.951130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.955788 (E_RNA) where: Base-Base interactions energy: -342.619 where: short stacking energy: -158.344 Base-Backbone interact. energy: -0.824 local terms energy: -150.512854 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -26.503 flat angles C4'-P-C4' energy: -30.411 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: -47.219 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: 230 Temperature: 0.950000 Total energy: -468.297586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.297586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.606375 (E_RNA) where: Base-Base interactions energy: -315.055 where: short stacking energy: -147.410 Base-Backbone interact. energy: -0.023 local terms energy: -153.527752 where: bonds (distance) C4'-P energy: -29.496 bonds (distance) P-C4' energy: -28.703 flat angles C4'-P-C4' energy: -31.415 flat angles P-C4'-P energy: -19.988 tors. eta vs tors. theta energy: -43.926 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -475.154728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.154728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.290542 (E_RNA) where: Base-Base interactions energy: -322.462 where: short stacking energy: -147.664 Base-Backbone interact. energy: -1.081 local terms energy: -151.747518 where: bonds (distance) C4'-P energy: -23.359 bonds (distance) P-C4' energy: -24.362 flat angles C4'-P-C4' energy: -31.174 flat angles P-C4'-P energy: -26.558 tors. eta vs tors. theta energy: -46.294 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: 7 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -477.473306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.473306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.524974 (E_RNA) where: Base-Base interactions energy: -330.790 where: short stacking energy: -154.709 Base-Backbone interact. energy: -0.106 local terms energy: -146.629688 where: bonds (distance) C4'-P energy: -26.249 bonds (distance) P-C4' energy: -25.114 flat angles C4'-P-C4' energy: -29.239 flat angles P-C4'-P energy: -18.969 tors. eta vs tors. theta energy: -47.059 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -421.303151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.303151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.340254 (E_RNA) where: Base-Base interactions energy: -282.011 where: short stacking energy: -128.419 Base-Backbone interact. energy: -0.233 local terms energy: -139.096099 where: bonds (distance) C4'-P energy: -22.969 bonds (distance) P-C4' energy: -29.818 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -19.809 tors. eta vs tors. theta energy: -35.129 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -401.948377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.948377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.098769 (E_RNA) where: Base-Base interactions energy: -269.719 where: short stacking energy: -115.705 Base-Backbone interact. energy: -0.415 local terms energy: -131.965202 where: bonds (distance) C4'-P energy: -26.998 bonds (distance) P-C4' energy: -28.212 flat angles C4'-P-C4' energy: -27.188 flat angles P-C4'-P energy: -19.135 tors. eta vs tors. theta energy: -30.433 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: 5 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -333.090969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.090969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.179426 (E_RNA) where: Base-Base interactions energy: -213.225 where: short stacking energy: -100.775 Base-Backbone interact. energy: -0.587 local terms energy: -119.368162 where: bonds (distance) C4'-P energy: -25.430 bonds (distance) P-C4' energy: -24.218 flat angles C4'-P-C4' energy: -29.659 flat angles P-C4'-P energy: -17.042 tors. eta vs tors. theta energy: -23.018 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: 1 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -310.867003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.867003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.900032 (E_RNA) where: Base-Base interactions energy: -219.127 where: short stacking energy: -89.722 Base-Backbone interact. energy: -0.197 local terms energy: -91.576112 where: bonds (distance) C4'-P energy: -20.291 bonds (distance) P-C4' energy: -23.730 flat angles C4'-P-C4' energy: -22.547 flat angles P-C4'-P energy: -8.117 tors. eta vs tors. theta energy: -16.891 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: 2 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -293.568921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.568921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.769541 (E_RNA) where: Base-Base interactions energy: -188.152 where: short stacking energy: -79.764 Base-Backbone interact. energy: -1.761 local terms energy: -103.856040 where: bonds (distance) C4'-P energy: -22.644 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -27.601 flat angles P-C4'-P energy: -17.054 tors. eta vs tors. theta energy: -11.743 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: 8 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -298.416006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.416006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.455010 (E_RNA) where: Base-Base interactions energy: -202.645 where: short stacking energy: -86.856 Base-Backbone interact. energy: -0.652 local terms energy: -95.158330 where: bonds (distance) C4'-P energy: -24.817 bonds (distance) P-C4' energy: -18.368 flat angles C4'-P-C4' energy: -22.289 flat angles P-C4'-P energy: -7.761 tors. eta vs tors. theta energy: -21.924 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: 6 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -489.999669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.999669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.026968 (E_RNA) where: Base-Base interactions energy: -331.897 where: short stacking energy: -147.638 Base-Backbone interact. energy: -0.608 local terms energy: -157.521260 where: bonds (distance) C4'-P energy: -27.881 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -31.687 flat angles P-C4'-P energy: -23.957 tors. eta vs tors. theta energy: -45.967 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -484.789757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.789757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.901861 (E_RNA) where: Base-Base interactions energy: -331.672 where: short stacking energy: -159.213 Base-Backbone interact. energy: -0.001 local terms energy: -153.229348 where: bonds (distance) C4'-P energy: -26.995 bonds (distance) P-C4' energy: -26.269 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -23.356 tors. eta vs tors. theta energy: -47.105 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: 3 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -471.833719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.833719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.969868 (E_RNA) where: Base-Base interactions energy: -330.926 where: short stacking energy: -144.722 Base-Backbone interact. energy: -0.011 local terms energy: -141.032867 where: bonds (distance) C4'-P energy: -21.831 bonds (distance) P-C4' energy: -27.500 flat angles C4'-P-C4' energy: -26.745 flat angles P-C4'-P energy: -22.283 tors. eta vs tors. theta energy: -42.673 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: 7 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -462.650291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.650291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.768391 (E_RNA) where: Base-Base interactions energy: -313.808 where: short stacking energy: -143.057 Base-Backbone interact. energy: -0.147 local terms energy: -148.813695 where: bonds (distance) C4'-P energy: -24.254 bonds (distance) P-C4' energy: -29.250 flat angles C4'-P-C4' energy: -26.454 flat angles P-C4'-P energy: -23.203 tors. eta vs tors. theta energy: -45.652 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: 5, replica: 9 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -405.722297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.722297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.870363 (E_RNA) where: Base-Base interactions energy: -270.438 where: short stacking energy: -125.105 Base-Backbone interact. energy: -0.140 local terms energy: -135.292198 where: bonds (distance) C4'-P energy: -23.733 bonds (distance) P-C4' energy: -24.749 flat angles C4'-P-C4' energy: -29.036 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -35.038 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: 4 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -399.427541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.427541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.496528 (E_RNA) where: Base-Base interactions energy: -279.512 where: short stacking energy: -133.241 Base-Backbone interact. energy: -0.411 local terms energy: -119.573892 where: bonds (distance) C4'-P energy: -20.006 bonds (distance) P-C4' energy: -17.836 flat angles C4'-P-C4' energy: -24.754 flat angles P-C4'-P energy: -17.714 tors. eta vs tors. theta energy: -39.263 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -337.315654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.315654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.445522 (E_RNA) where: Base-Base interactions energy: -219.571 where: short stacking energy: -105.103 Base-Backbone interact. energy: -0.050 local terms energy: -117.824352 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -20.112 flat angles C4'-P-C4' energy: -25.090 flat angles P-C4'-P energy: -19.957 tors. eta vs tors. theta energy: -27.271 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -311.385828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.385828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.392462 (E_RNA) where: Base-Base interactions energy: -214.675 where: short stacking energy: -103.340 Base-Backbone interact. energy: 1.434 local terms energy: -98.152104 where: bonds (distance) C4'-P energy: -20.373 bonds (distance) P-C4' energy: -23.365 flat angles C4'-P-C4' energy: -18.117 flat angles P-C4'-P energy: -13.587 tors. eta vs tors. theta energy: -22.710 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -301.821819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.821819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.321787 (E_RNA) where: Base-Base interactions energy: -193.633 where: short stacking energy: -81.491 Base-Backbone interact. energy: -0.944 local terms energy: -107.744992 where: bonds (distance) C4'-P energy: -24.729 bonds (distance) P-C4' energy: -25.470 flat angles C4'-P-C4' energy: -23.743 flat angles P-C4'-P energy: -19.852 tors. eta vs tors. theta energy: -13.951 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: 10, replica: 8 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -319.170284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.170284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.285911 (E_RNA) where: Base-Base interactions energy: -207.015 where: short stacking energy: -97.266 Base-Backbone interact. energy: -0.383 local terms energy: -111.887738 where: bonds (distance) C4'-P energy: -18.190 bonds (distance) P-C4' energy: -31.035 flat angles C4'-P-C4' energy: -21.719 flat angles P-C4'-P energy: -18.160 tors. eta vs tors. theta energy: -22.783 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: 10 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -486.628149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.628149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.628149 (E_RNA) where: Base-Base interactions energy: -335.265 where: short stacking energy: -151.291 Base-Backbone interact. energy: -0.134 local terms energy: -151.229063 where: bonds (distance) C4'-P energy: -27.372 bonds (distance) P-C4' energy: -29.871 flat angles C4'-P-C4' energy: -28.642 flat angles P-C4'-P energy: -23.888 tors. eta vs tors. theta energy: -41.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -481.960212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.960212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.045400 (E_RNA) where: Base-Base interactions energy: -337.411 where: short stacking energy: -152.952 Base-Backbone interact. energy: 1.190 local terms energy: -145.824502 where: bonds (distance) C4'-P energy: -27.145 bonds (distance) P-C4' energy: -27.353 flat angles C4'-P-C4' energy: -24.612 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: -46.189 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: 3, replica: 3 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -471.726930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.726930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.794104 (E_RNA) where: Base-Base interactions energy: -319.703 where: short stacking energy: -144.427 Base-Backbone interact. energy: -0.559 local terms energy: -151.532356 where: bonds (distance) C4'-P energy: -27.295 bonds (distance) P-C4' energy: -27.541 flat angles C4'-P-C4' energy: -29.918 flat angles P-C4'-P energy: -22.920 tors. eta vs tors. theta energy: -43.859 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -448.680204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.680204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.763991 (E_RNA) where: Base-Base interactions energy: -310.157 where: short stacking energy: -139.945 Base-Backbone interact. energy: -0.046 local terms energy: -138.560705 where: bonds (distance) C4'-P energy: -26.738 bonds (distance) P-C4' energy: -25.453 flat angles C4'-P-C4' energy: -28.519 flat angles P-C4'-P energy: -17.144 tors. eta vs tors. theta energy: -40.708 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -403.840122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.840122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.849490 (E_RNA) where: Base-Base interactions energy: -263.506 where: short stacking energy: -117.370 Base-Backbone interact. energy: -0.548 local terms energy: -139.795503 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -28.886 flat angles C4'-P-C4' energy: -31.900 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -31.227 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -405.117856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.117856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.246244 (E_RNA) where: Base-Base interactions energy: -279.843 where: short stacking energy: -125.437 Base-Backbone interact. energy: -0.013 local terms energy: -125.389988 where: bonds (distance) C4'-P energy: -23.530 bonds (distance) P-C4' energy: -24.716 flat angles C4'-P-C4' energy: -24.612 flat angles P-C4'-P energy: -16.005 tors. eta vs tors. theta energy: -36.527 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: 5 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -332.786077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.786077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.816743 (E_RNA) where: Base-Base interactions energy: -210.273 where: short stacking energy: -109.466 Base-Backbone interact. energy: 0.192 local terms energy: -122.735834 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -27.199 flat angles C4'-P-C4' energy: -27.224 flat angles P-C4'-P energy: -14.580 tors. eta vs tors. theta energy: -30.719 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -340.797326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.797326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.850751 (E_RNA) where: Base-Base interactions energy: -240.474 where: short stacking energy: -110.125 Base-Backbone interact. energy: -0.307 local terms energy: -100.069020 where: bonds (distance) C4'-P energy: -14.608 bonds (distance) P-C4' energy: -21.432 flat angles C4'-P-C4' energy: -30.454 flat angles P-C4'-P energy: -12.445 tors. eta vs tors. theta energy: -21.130 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: 232 Temperature: 1.300000 Total energy: -338.232323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.232323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.537147 (E_RNA) where: Base-Base interactions energy: -229.941 where: short stacking energy: -100.085 Base-Backbone interact. energy: -1.076 local terms energy: -107.520587 where: bonds (distance) C4'-P energy: -21.460 bonds (distance) P-C4' energy: -27.415 flat angles C4'-P-C4' energy: -26.097 flat angles P-C4'-P energy: -12.040 tors. eta vs tors. theta energy: -20.509 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: 10, replica: 1 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -290.526571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.526571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.233914 (E_RNA) where: Base-Base interactions energy: -173.066 where: short stacking energy: -83.414 Base-Backbone interact. energy: -0.109 local terms energy: -118.059516 where: bonds (distance) C4'-P energy: -27.691 bonds (distance) P-C4' energy: -20.302 flat angles C4'-P-C4' energy: -27.210 flat angles P-C4'-P energy: -21.645 tors. eta vs tors. theta energy: -21.212 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -488.901147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.901147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.901147 (E_RNA) where: Base-Base interactions energy: -340.349 where: short stacking energy: -160.520 Base-Backbone interact. energy: -0.018 local terms energy: -148.533532 where: bonds (distance) C4'-P energy: -25.509 bonds (distance) P-C4' energy: -25.213 flat angles C4'-P-C4' energy: -29.640 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: -44.383 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: 2, replica: 6 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -482.291104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.291104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.363966 (E_RNA) where: Base-Base interactions energy: -326.534 where: short stacking energy: -166.658 Base-Backbone interact. energy: -0.003 local terms energy: -155.826235 where: bonds (distance) C4'-P energy: -26.142 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -32.994 flat angles P-C4'-P energy: -23.650 tors. eta vs tors. theta energy: -47.475 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: 3 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -472.780564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.780564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.923583 (E_RNA) where: Base-Base interactions energy: -335.650 where: short stacking energy: -149.170 Base-Backbone interact. energy: -0.526 local terms energy: -136.746945 where: bonds (distance) C4'-P energy: -23.180 bonds (distance) P-C4' energy: -22.325 flat angles C4'-P-C4' energy: -24.829 flat angles P-C4'-P energy: -24.006 tors. eta vs tors. theta energy: -42.407 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: 233 Temperature: 1.050000 Total energy: -428.893061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.893061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.903542 (E_RNA) where: Base-Base interactions energy: -288.884 where: short stacking energy: -136.021 Base-Backbone interact. energy: -0.020 local terms energy: -139.999510 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -24.591 flat angles C4'-P-C4' energy: -26.967 flat angles P-C4'-P energy: -24.477 tors. eta vs tors. theta energy: -39.208 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: 4 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -419.647111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.647111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.036031 (E_RNA) where: Base-Base interactions energy: -292.567 where: short stacking energy: -142.774 Base-Backbone interact. energy: -0.062 local terms energy: -127.406727 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -21.894 flat angles C4'-P-C4' energy: -25.086 flat angles P-C4'-P energy: -17.915 tors. eta vs tors. theta energy: -41.730 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -416.814928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.814928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.145878 (E_RNA) where: Base-Base interactions energy: -274.122 where: short stacking energy: -126.183 Base-Backbone interact. energy: -0.017 local terms energy: -143.006627 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -29.312 flat angles C4'-P-C4' energy: -31.396 flat angles P-C4'-P energy: -19.489 tors. eta vs tors. theta energy: -37.822 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: 5 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -319.699505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.699505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.758601 (E_RNA) where: Base-Base interactions energy: -202.380 where: short stacking energy: -94.900 Base-Backbone interact. energy: -0.263 local terms energy: -117.115206 where: bonds (distance) C4'-P energy: -24.188 bonds (distance) P-C4' energy: -26.856 flat angles C4'-P-C4' energy: -23.241 flat angles P-C4'-P energy: -19.269 tors. eta vs tors. theta energy: -23.561 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -318.633732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.633732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.689467 (E_RNA) where: Base-Base interactions energy: -208.483 where: short stacking energy: -95.752 Base-Backbone interact. energy: -1.027 local terms energy: -109.179417 where: bonds (distance) C4'-P energy: -18.803 bonds (distance) P-C4' energy: -28.356 flat angles C4'-P-C4' energy: -22.665 flat angles P-C4'-P energy: -21.127 tors. eta vs tors. theta energy: -18.228 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: 233 Temperature: 1.300000 Total energy: -334.349411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.349411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.424063 (E_RNA) where: Base-Base interactions energy: -226.305 where: short stacking energy: -111.512 Base-Backbone interact. energy: -1.483 local terms energy: -106.636127 where: bonds (distance) C4'-P energy: -20.065 bonds (distance) P-C4' energy: -19.532 flat angles C4'-P-C4' energy: -20.820 flat angles P-C4'-P energy: -13.648 tors. eta vs tors. theta energy: -32.571 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: 1 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -287.579659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.579659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.762458 (E_RNA) where: Base-Base interactions energy: -189.699 where: short stacking energy: -78.078 Base-Backbone interact. energy: -0.262 local terms energy: -97.801018 where: bonds (distance) C4'-P energy: -17.171 bonds (distance) P-C4' energy: -19.732 flat angles C4'-P-C4' energy: -21.587 flat angles P-C4'-P energy: -18.194 tors. eta vs tors. theta energy: -21.117 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: 10 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -492.524328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.524328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.531748 (E_RNA) where: Base-Base interactions energy: -343.993 where: short stacking energy: -153.284 Base-Backbone interact. energy: -0.006 local terms energy: -148.533043 where: bonds (distance) C4'-P energy: -27.016 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -20.856 tors. eta vs tors. theta energy: -44.465 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: 234 Temperature: 0.950000 Total energy: -476.265385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.265385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.297652 (E_RNA) where: Base-Base interactions energy: -330.922 where: short stacking energy: -151.982 Base-Backbone interact. energy: -0.006 local terms energy: -145.370370 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -23.419 flat angles C4'-P-C4' energy: -30.957 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: -43.970 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -479.361621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.361621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.367778 (E_RNA) where: Base-Base interactions energy: -330.177 where: short stacking energy: -151.672 Base-Backbone interact. energy: -0.022 local terms energy: -149.169018 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -26.055 flat angles C4'-P-C4' energy: -30.134 flat angles P-C4'-P energy: -24.736 tors. eta vs tors. theta energy: -45.268 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -425.282661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.282661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.322388 (E_RNA) where: Base-Base interactions energy: -286.385 where: short stacking energy: -130.918 Base-Backbone interact. energy: -1.058 local terms energy: -137.879418 where: bonds (distance) C4'-P energy: -31.027 bonds (distance) P-C4' energy: -23.315 flat angles C4'-P-C4' energy: -25.307 flat angles P-C4'-P energy: -18.440 tors. eta vs tors. theta energy: -39.789 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -416.902311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.902311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.975901 (E_RNA) where: Base-Base interactions energy: -273.733 where: short stacking energy: -139.250 Base-Backbone interact. energy: -0.016 local terms energy: -143.226780 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -26.942 flat angles C4'-P-C4' energy: -29.510 flat angles P-C4'-P energy: -16.522 tors. eta vs tors. theta energy: -45.836 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -395.931735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.931735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.107930 (E_RNA) where: Base-Base interactions energy: -268.740 where: short stacking energy: -127.081 Base-Backbone interact. energy: 0.920 local terms energy: -128.288643 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -26.617 flat angles C4'-P-C4' energy: -27.360 flat angles P-C4'-P energy: -13.626 tors. eta vs tors. theta energy: -36.047 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -333.167098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.167098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.447687 (E_RNA) where: Base-Base interactions energy: -219.937 where: short stacking energy: -105.394 Base-Backbone interact. energy: -0.375 local terms energy: -113.135662 where: bonds (distance) C4'-P energy: -24.412 bonds (distance) P-C4' energy: -19.583 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -12.989 tors. eta vs tors. theta energy: -26.806 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: 234 Temperature: 1.250000 Total energy: -294.325204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.325204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.442240 (E_RNA) where: Base-Base interactions energy: -177.374 where: short stacking energy: -87.000 Base-Backbone interact. energy: -0.163 local terms energy: -116.905264 where: bonds (distance) C4'-P energy: -26.763 bonds (distance) P-C4' energy: -30.652 flat angles C4'-P-C4' energy: -23.268 flat angles P-C4'-P energy: -15.729 tors. eta vs tors. theta energy: -20.494 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: 9, replica: 1 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -319.311587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.311587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.346622 (E_RNA) where: Base-Base interactions energy: -217.504 where: short stacking energy: -89.751 Base-Backbone interact. energy: 0.043 local terms energy: -101.885607 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -26.725 flat angles C4'-P-C4' energy: -19.804 flat angles P-C4'-P energy: -11.395 tors. eta vs tors. theta energy: -19.322 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: 8 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -297.702157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.702157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.309050 (E_RNA) where: Base-Base interactions energy: -194.964 where: short stacking energy: -90.389 Base-Backbone interact. energy: -0.557 local terms energy: -102.788651 where: bonds (distance) C4'-P energy: -18.089 bonds (distance) P-C4' energy: -26.875 flat angles C4'-P-C4' energy: -24.024 flat angles P-C4'-P energy: -18.311 tors. eta vs tors. theta energy: -15.490 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: 1, replica: 10 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -494.565496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.565496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.565496 (E_RNA) where: Base-Base interactions energy: -340.047 where: short stacking energy: -153.087 Base-Backbone interact. energy: -0.066 local terms energy: -154.452738 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -31.573 flat angles C4'-P-C4' energy: -33.037 flat angles P-C4'-P energy: -20.570 tors. eta vs tors. theta energy: -44.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -486.030641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.030641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.036824 (E_RNA) where: Base-Base interactions energy: -332.715 where: short stacking energy: -156.930 Base-Backbone interact. energy: -0.148 local terms energy: -153.174020 where: bonds (distance) C4'-P energy: -27.422 bonds (distance) P-C4' energy: -30.749 flat angles C4'-P-C4' energy: -29.596 flat angles P-C4'-P energy: -18.699 tors. eta vs tors. theta energy: -46.707 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -469.240944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.240944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.355876 (E_RNA) where: Base-Base interactions energy: -317.268 where: short stacking energy: -152.961 Base-Backbone interact. energy: -0.129 local terms energy: -151.959637 where: bonds (distance) C4'-P energy: -27.256 bonds (distance) P-C4' energy: -23.986 flat angles C4'-P-C4' energy: -31.287 flat angles P-C4'-P energy: -26.816 tors. eta vs tors. theta energy: -42.615 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -429.503887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.503887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.678704 (E_RNA) where: Base-Base interactions energy: -291.009 where: short stacking energy: -143.755 Base-Backbone interact. energy: -0.116 local terms energy: -138.553356 where: bonds (distance) C4'-P energy: -23.984 bonds (distance) P-C4' energy: -30.252 flat angles C4'-P-C4' energy: -27.543 flat angles P-C4'-P energy: -15.536 tors. eta vs tors. theta energy: -41.238 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -425.888016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.888016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.047317 (E_RNA) where: Base-Base interactions energy: -290.233 where: short stacking energy: -129.193 Base-Backbone interact. energy: -0.155 local terms energy: -135.658873 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -24.805 flat angles C4'-P-C4' energy: -30.147 flat angles P-C4'-P energy: -24.354 tors. eta vs tors. theta energy: -31.849 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: 9 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -406.111480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.111480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.188891 (E_RNA) where: Base-Base interactions energy: -277.008 where: short stacking energy: -128.920 Base-Backbone interact. energy: -0.193 local terms energy: -128.988058 where: bonds (distance) C4'-P energy: -25.594 bonds (distance) P-C4' energy: -21.616 flat angles C4'-P-C4' energy: -28.534 flat angles P-C4'-P energy: -17.348 tors. eta vs tors. theta energy: -35.895 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -329.998964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.998964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.098799 (E_RNA) where: Base-Base interactions energy: -218.875 where: short stacking energy: -99.643 Base-Backbone interact. energy: -0.257 local terms energy: -110.965956 where: bonds (distance) C4'-P energy: -25.562 bonds (distance) P-C4' energy: -28.954 flat angles C4'-P-C4' energy: -22.607 flat angles P-C4'-P energy: -14.758 tors. eta vs tors. theta energy: -19.085 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: 235 Temperature: 1.250000 Total energy: -373.441098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.441098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.570641 (E_RNA) where: Base-Base interactions energy: -258.454 where: short stacking energy: -118.940 Base-Backbone interact. energy: -0.079 local terms energy: -115.036960 where: bonds (distance) C4'-P energy: -21.691 bonds (distance) P-C4' energy: -21.902 flat angles C4'-P-C4' energy: -27.172 flat angles P-C4'-P energy: -15.252 tors. eta vs tors. theta energy: -29.020 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -294.062899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.062899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.257676 (E_RNA) where: Base-Base interactions energy: -201.199 where: short stacking energy: -97.435 Base-Backbone interact. energy: 0.568 local terms energy: -93.626933 where: bonds (distance) C4'-P energy: -19.235 bonds (distance) P-C4' energy: -19.269 flat angles C4'-P-C4' energy: -24.141 flat angles P-C4'-P energy: -14.446 tors. eta vs tors. theta energy: -16.536 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: 8 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -279.594135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.594135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.022377 (E_RNA) where: Base-Base interactions energy: -169.286 where: short stacking energy: -77.429 Base-Backbone interact. energy: -0.228 local terms energy: -110.508373 where: bonds (distance) C4'-P energy: -26.577 bonds (distance) P-C4' energy: -24.033 flat angles C4'-P-C4' energy: -26.134 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -12.098 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: 1, replica: 3 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -488.830038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.830038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.879663 (E_RNA) where: Base-Base interactions energy: -336.176 where: short stacking energy: -154.418 Base-Backbone interact. energy: -0.051 local terms energy: -152.652203 where: bonds (distance) C4'-P energy: -27.189 bonds (distance) P-C4' energy: -27.945 flat angles C4'-P-C4' energy: -30.799 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -44.402 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: 10 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -481.423448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.423448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.562371 (E_RNA) where: Base-Base interactions energy: -334.156 where: short stacking energy: -152.619 Base-Backbone interact. energy: -0.033 local terms energy: -147.373224 where: bonds (distance) C4'-P energy: -24.093 bonds (distance) P-C4' energy: -29.023 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -20.282 tors. eta vs tors. theta energy: -41.190 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -477.415616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.415616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.644230 (E_RNA) where: Base-Base interactions energy: -326.423 where: short stacking energy: -149.732 Base-Backbone interact. energy: -0.090 local terms energy: -151.131452 where: bonds (distance) C4'-P energy: -25.678 bonds (distance) P-C4' energy: -29.518 flat angles C4'-P-C4' energy: -29.618 flat angles P-C4'-P energy: -19.254 tors. eta vs tors. theta energy: -47.063 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: 4, replica: 7 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -408.432128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.432128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.533452 (E_RNA) where: Base-Base interactions energy: -283.607 where: short stacking energy: -127.948 Base-Backbone interact. energy: 3.312 local terms energy: -128.238886 where: bonds (distance) C4'-P energy: -19.899 bonds (distance) P-C4' energy: -25.205 flat angles C4'-P-C4' energy: -24.735 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -34.748 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: 9 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -410.259687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.259687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.347617 (E_RNA) where: Base-Base interactions energy: -278.066 where: short stacking energy: -126.559 Base-Backbone interact. energy: -0.605 local terms energy: -131.676178 where: bonds (distance) C4'-P energy: -17.746 bonds (distance) P-C4' energy: -30.759 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -19.234 tors. eta vs tors. theta energy: -34.245 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: 4 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -421.542708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.542708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.573650 (E_RNA) where: Base-Base interactions energy: -288.219 where: short stacking energy: -133.913 Base-Backbone interact. energy: 0.278 local terms energy: -133.632963 where: bonds (distance) C4'-P energy: -25.112 bonds (distance) P-C4' energy: -23.677 flat angles C4'-P-C4' energy: -28.328 flat angles P-C4'-P energy: -20.508 tors. eta vs tors. theta energy: -36.007 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: 1 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -376.440515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.440515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.467805 (E_RNA) where: Base-Base interactions energy: -245.058 where: short stacking energy: -114.222 Base-Backbone interact. energy: -0.106 local terms energy: -131.304388 where: bonds (distance) C4'-P energy: -23.806 bonds (distance) P-C4' energy: -30.472 flat angles C4'-P-C4' energy: -28.542 flat angles P-C4'-P energy: -17.388 tors. eta vs tors. theta energy: -31.095 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: 5 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -319.298582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.298582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.298582 (E_RNA) where: Base-Base interactions energy: -209.708 where: short stacking energy: -94.213 Base-Backbone interact. energy: -0.178 local terms energy: -109.413179 where: bonds (distance) C4'-P energy: -20.814 bonds (distance) P-C4' energy: -18.106 flat angles C4'-P-C4' energy: -29.266 flat angles P-C4'-P energy: -17.618 tors. eta vs tors. theta energy: -23.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -283.642164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.642164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.722590 (E_RNA) where: Base-Base interactions energy: -181.123 where: short stacking energy: -79.906 Base-Backbone interact. energy: -0.346 local terms energy: -102.254218 where: bonds (distance) C4'-P energy: -24.250 bonds (distance) P-C4' energy: -23.642 flat angles C4'-P-C4' energy: -24.221 flat angles P-C4'-P energy: -14.811 tors. eta vs tors. theta energy: -15.331 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -279.651239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.651239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.722823 (E_RNA) where: Base-Base interactions energy: -173.149 where: short stacking energy: -76.457 Base-Backbone interact. energy: -1.348 local terms energy: -105.226158 where: bonds (distance) C4'-P energy: -29.661 bonds (distance) P-C4' energy: -17.387 flat angles C4'-P-C4' energy: -31.727 flat angles P-C4'-P energy: -12.301 tors. eta vs tors. theta energy: -14.150 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -487.334568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.334568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.371715 (E_RNA) where: Base-Base interactions energy: -331.869 where: short stacking energy: -149.796 Base-Backbone interact. energy: -0.003 local terms energy: -155.500069 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -31.031 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: -43.638 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: 6 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -483.404979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.404979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.518076 (E_RNA) where: Base-Base interactions energy: -338.309 where: short stacking energy: -158.633 Base-Backbone interact. energy: -0.001 local terms energy: -145.208297 where: bonds (distance) C4'-P energy: -26.658 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -29.988 flat angles P-C4'-P energy: -18.426 tors. eta vs tors. theta energy: -44.609 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -466.288073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.288073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.327723 (E_RNA) where: Base-Base interactions energy: -328.365 where: short stacking energy: -150.285 Base-Backbone interact. energy: -0.002 local terms energy: -137.960111 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -22.447 flat angles C4'-P-C4' energy: -26.558 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: -41.952 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: 4, replica: 9 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -439.707068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.707068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.959258 (E_RNA) where: Base-Base interactions energy: -302.798 where: short stacking energy: -135.342 Base-Backbone interact. energy: -0.270 local terms energy: -136.891193 where: bonds (distance) C4'-P energy: -26.374 bonds (distance) P-C4' energy: -23.524 flat angles C4'-P-C4' energy: -28.858 flat angles P-C4'-P energy: -19.327 tors. eta vs tors. theta energy: -38.808 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: 5, replica: 7 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -424.535999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.535999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.648390 (E_RNA) where: Base-Base interactions energy: -296.805 where: short stacking energy: -146.304 Base-Backbone interact. energy: 0.271 local terms energy: -128.114944 where: bonds (distance) C4'-P energy: -23.588 bonds (distance) P-C4' energy: -19.406 flat angles C4'-P-C4' energy: -27.148 flat angles P-C4'-P energy: -17.043 tors. eta vs tors. theta energy: -40.930 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: 4 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -437.415740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.415740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.485251 (E_RNA) where: Base-Base interactions energy: -294.636 where: short stacking energy: -130.920 Base-Backbone interact. energy: 0.548 local terms energy: -143.397947 where: bonds (distance) C4'-P energy: -22.424 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -31.793 flat angles P-C4'-P energy: -18.901 tors. eta vs tors. theta energy: -44.623 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -381.558750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.558750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.789238 (E_RNA) where: Base-Base interactions energy: -266.121 where: short stacking energy: -123.761 Base-Backbone interact. energy: -0.886 local terms energy: -114.782557 where: bonds (distance) C4'-P energy: -22.801 bonds (distance) P-C4' energy: -17.202 flat angles C4'-P-C4' energy: -28.156 flat angles P-C4'-P energy: -15.097 tors. eta vs tors. theta energy: -31.527 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -318.822597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.822597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.963631 (E_RNA) where: Base-Base interactions energy: -203.343 where: short stacking energy: -91.029 Base-Backbone interact. energy: -0.895 local terms energy: -114.725757 where: bonds (distance) C4'-P energy: -15.713 bonds (distance) P-C4' energy: -31.090 flat angles C4'-P-C4' energy: -24.612 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -21.047 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: 5 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -263.490137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.490137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.025712 (E_RNA) where: Base-Base interactions energy: -163.940 where: short stacking energy: -77.302 Base-Backbone interact. energy: -0.307 local terms energy: -99.778688 where: bonds (distance) C4'-P energy: -27.439 bonds (distance) P-C4' energy: -19.740 flat angles C4'-P-C4' energy: -21.403 flat angles P-C4'-P energy: -16.408 tors. eta vs tors. theta energy: -14.789 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -277.817257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.817257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.818537 (E_RNA) where: Base-Base interactions energy: -168.110 where: short stacking energy: -72.476 Base-Backbone interact. energy: -0.082 local terms energy: -109.627452 where: bonds (distance) C4'-P energy: -20.493 bonds (distance) P-C4' energy: -28.141 flat angles C4'-P-C4' energy: -25.518 flat angles P-C4'-P energy: -15.215 tors. eta vs tors. theta energy: -20.261 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -491.859917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.859917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.859917 (E_RNA) where: Base-Base interactions energy: -338.018 where: short stacking energy: -150.130 Base-Backbone interact. energy: -0.004 local terms energy: -153.838492 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -29.500 flat angles C4'-P-C4' energy: -34.839 flat angles P-C4'-P energy: -20.122 tors. eta vs tors. theta energy: -46.631 Dist. restrs. and SS energy: -0.000 (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: 238 Temperature: 0.950000 Total energy: -477.452333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.452333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.458985 (E_RNA) where: Base-Base interactions energy: -338.005 where: short stacking energy: -155.338 Base-Backbone interact. energy: -0.001 local terms energy: -139.453046 where: bonds (distance) C4'-P energy: -25.873 bonds (distance) P-C4' energy: -28.460 flat angles C4'-P-C4' energy: -27.000 flat angles P-C4'-P energy: -15.001 tors. eta vs tors. theta energy: -43.120 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: 3, replica: 10 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -474.376049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.376049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.457684 (E_RNA) where: Base-Base interactions energy: -320.767 where: short stacking energy: -146.877 Base-Backbone interact. energy: -0.162 local terms energy: -153.529259 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -30.387 flat angles C4'-P-C4' energy: -33.782 flat angles P-C4'-P energy: -19.702 tors. eta vs tors. theta energy: -43.313 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: 9 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -424.159301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.159301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.308789 (E_RNA) where: Base-Base interactions energy: -286.983 where: short stacking energy: -125.562 Base-Backbone interact. energy: -0.328 local terms energy: -136.996965 where: bonds (distance) C4'-P energy: -23.346 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -22.137 tors. eta vs tors. theta energy: -33.700 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: 4 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -457.214773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.214773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.371093 (E_RNA) where: Base-Base interactions energy: -318.371 where: short stacking energy: -143.433 Base-Backbone interact. energy: -0.008 local terms energy: -138.992156 where: bonds (distance) C4'-P energy: -18.973 bonds (distance) P-C4' energy: -27.711 flat angles C4'-P-C4' energy: -28.933 flat angles P-C4'-P energy: -19.779 tors. eta vs tors. theta energy: -43.597 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -407.921158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.921158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.157216 (E_RNA) where: Base-Base interactions energy: -269.445 where: short stacking energy: -114.505 Base-Backbone interact. energy: -0.031 local terms energy: -138.680852 where: bonds (distance) C4'-P energy: -21.041 bonds (distance) P-C4' energy: -28.563 flat angles C4'-P-C4' energy: -27.122 flat angles P-C4'-P energy: -25.295 tors. eta vs tors. theta energy: -36.660 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -325.774722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.774722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.914914 (E_RNA) where: Base-Base interactions energy: -212.732 where: short stacking energy: -101.050 Base-Backbone interact. energy: -0.123 local terms energy: -113.059544 where: bonds (distance) C4'-P energy: -21.594 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -26.265 flat angles P-C4'-P energy: -13.638 tors. eta vs tors. theta energy: -26.805 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: 1 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -352.827494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.827494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.923338 (E_RNA) where: Base-Base interactions energy: -243.678 where: short stacking energy: -109.472 Base-Backbone interact. energy: 0.636 local terms energy: -109.880976 where: bonds (distance) C4'-P energy: -19.448 bonds (distance) P-C4' energy: -25.060 flat angles C4'-P-C4' energy: -24.190 flat angles P-C4'-P energy: -15.974 tors. eta vs tors. theta energy: -25.209 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -274.015615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.015615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.246510 (E_RNA) where: Base-Base interactions energy: -166.751 where: short stacking energy: -79.803 Base-Backbone interact. energy: -0.311 local terms energy: -107.184664 where: bonds (distance) C4'-P energy: -20.461 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -22.704 flat angles P-C4'-P energy: -15.569 tors. eta vs tors. theta energy: -21.037 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -305.121840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.121840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.162753 (E_RNA) where: Base-Base interactions energy: -199.669 where: short stacking energy: -87.069 Base-Backbone interact. energy: -0.528 local terms energy: -104.965424 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -25.059 flat angles C4'-P-C4' energy: -27.174 flat angles P-C4'-P energy: -16.271 tors. eta vs tors. theta energy: -13.092 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -491.041058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.041058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.103797 (E_RNA) where: Base-Base interactions energy: -333.767 where: short stacking energy: -157.969 Base-Backbone interact. energy: -0.740 local terms energy: -156.596459 where: bonds (distance) C4'-P energy: -26.228 bonds (distance) P-C4' energy: -28.681 flat angles C4'-P-C4' energy: -32.072 flat angles P-C4'-P energy: -24.802 tors. eta vs tors. theta energy: -44.813 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: 10 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -466.422378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.422378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.423031 (E_RNA) where: Base-Base interactions energy: -321.814 where: short stacking energy: -152.073 Base-Backbone interact. energy: -2.256 local terms energy: -142.353268 where: bonds (distance) C4'-P energy: -21.019 bonds (distance) P-C4' energy: -24.242 flat angles C4'-P-C4' energy: -29.798 flat angles P-C4'-P energy: -22.663 tors. eta vs tors. theta energy: -44.632 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: 3 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -472.312927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.312927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.318544 (E_RNA) where: Base-Base interactions energy: -330.426 where: short stacking energy: -152.573 Base-Backbone interact. energy: -0.268 local terms energy: -141.623944 where: bonds (distance) C4'-P energy: -18.437 bonds (distance) P-C4' energy: -21.339 flat angles C4'-P-C4' energy: -30.771 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -48.060 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -459.556757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.556757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.771153 (E_RNA) where: Base-Base interactions energy: -317.288 where: short stacking energy: -143.080 Base-Backbone interact. energy: -0.001 local terms energy: -142.482771 where: bonds (distance) C4'-P energy: -25.782 bonds (distance) P-C4' energy: -22.686 flat angles C4'-P-C4' energy: -28.306 flat angles P-C4'-P energy: -22.364 tors. eta vs tors. theta energy: -43.345 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -403.206360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.206360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.459487 (E_RNA) where: Base-Base interactions energy: -272.755 where: short stacking energy: -122.592 Base-Backbone interact. energy: -0.776 local terms energy: -129.928682 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -25.081 flat angles C4'-P-C4' energy: -28.930 flat angles P-C4'-P energy: -15.442 tors. eta vs tors. theta energy: -34.395 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: 7 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -405.178568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.178568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.222328 (E_RNA) where: Base-Base interactions energy: -278.985 where: short stacking energy: -134.446 Base-Backbone interact. energy: -0.092 local terms energy: -126.144707 where: bonds (distance) C4'-P energy: -16.557 bonds (distance) P-C4' energy: -28.493 flat angles C4'-P-C4' energy: -27.419 flat angles P-C4'-P energy: -14.216 tors. eta vs tors. theta energy: -39.459 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: 8 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -293.053880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.053880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.206651 (E_RNA) where: Base-Base interactions energy: -186.044 where: short stacking energy: -92.333 Base-Backbone interact. energy: 0.488 local terms energy: -107.650767 where: bonds (distance) C4'-P energy: -18.107 bonds (distance) P-C4' energy: -28.070 flat angles C4'-P-C4' energy: -24.137 flat angles P-C4'-P energy: -15.442 tors. eta vs tors. theta energy: -21.895 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -312.128530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.128530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.350585 (E_RNA) where: Base-Base interactions energy: -205.069 where: short stacking energy: -93.045 Base-Backbone interact. energy: -0.197 local terms energy: -107.084269 where: bonds (distance) C4'-P energy: -24.163 bonds (distance) P-C4' energy: -25.281 flat angles C4'-P-C4' energy: -23.439 flat angles P-C4'-P energy: -17.383 tors. eta vs tors. theta energy: -16.819 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -279.875042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.875042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.979438 (E_RNA) where: Base-Base interactions energy: -174.340 where: short stacking energy: -75.140 Base-Backbone interact. energy: -0.160 local terms energy: -105.478832 where: bonds (distance) C4'-P energy: -23.687 bonds (distance) P-C4' energy: -27.732 flat angles C4'-P-C4' energy: -28.804 flat angles P-C4'-P energy: -8.312 tors. eta vs tors. theta energy: -16.944 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -288.202684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.202684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.605283 (E_RNA) where: Base-Base interactions energy: -182.796 where: short stacking energy: -91.819 Base-Backbone interact. energy: -0.192 local terms energy: -105.617130 where: bonds (distance) C4'-P energy: -28.153 bonds (distance) P-C4' energy: -21.371 flat angles C4'-P-C4' energy: -26.733 flat angles P-C4'-P energy: -13.679 tors. eta vs tors. theta energy: -15.681 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: 1, replica: 6 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -498.069097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.069097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.128457 (E_RNA) where: Base-Base interactions energy: -339.446 where: short stacking energy: -155.234 Base-Backbone interact. energy: -0.064 local terms energy: -158.618295 where: bonds (distance) C4'-P energy: -24.440 bonds (distance) P-C4' energy: -31.684 flat angles C4'-P-C4' energy: -32.865 flat angles P-C4'-P energy: -23.370 tors. eta vs tors. theta energy: -46.259 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: 10 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -462.446051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.446051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.455842 (E_RNA) where: Base-Base interactions energy: -321.224 where: short stacking energy: -151.254 Base-Backbone interact. energy: -0.026 local terms energy: -141.205310 where: bonds (distance) C4'-P energy: -29.604 bonds (distance) P-C4' energy: -20.295 flat angles C4'-P-C4' energy: -29.666 flat angles P-C4'-P energy: -20.044 tors. eta vs tors. theta energy: -41.595 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: 4 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -484.155991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.155991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.165766 (E_RNA) where: Base-Base interactions energy: -328.389 where: short stacking energy: -153.260 Base-Backbone interact. energy: -0.399 local terms energy: -155.377485 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -31.303 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -23.425 tors. eta vs tors. theta energy: -44.170 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: 240 Temperature: 1.050000 Total energy: -463.015006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.015006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.123004 (E_RNA) where: Base-Base interactions energy: -315.401 where: short stacking energy: -142.130 Base-Backbone interact. energy: 0.130 local terms energy: -147.851782 where: bonds (distance) C4'-P energy: -26.142 bonds (distance) P-C4' energy: -29.549 flat angles C4'-P-C4' energy: -29.686 flat angles P-C4'-P energy: -20.011 tors. eta vs tors. theta energy: -42.465 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: 7 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -418.738057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.738057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.776152 (E_RNA) where: Base-Base interactions energy: -289.763 where: short stacking energy: -129.186 Base-Backbone interact. energy: -0.590 local terms energy: -128.423497 where: bonds (distance) C4'-P energy: -26.778 bonds (distance) P-C4' energy: -20.695 flat angles C4'-P-C4' energy: -23.625 flat angles P-C4'-P energy: -17.929 tors. eta vs tors. theta energy: -39.397 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: 9 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -404.042439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.042439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.136160 (E_RNA) where: Base-Base interactions energy: -269.937 where: short stacking energy: -123.986 Base-Backbone interact. energy: -0.205 local terms energy: -133.994044 where: bonds (distance) C4'-P energy: -24.580 bonds (distance) P-C4' energy: -22.362 flat angles C4'-P-C4' energy: -30.534 flat angles P-C4'-P energy: -19.429 tors. eta vs tors. theta energy: -37.089 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: 7, replica: 1 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -318.385163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.385163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.509137 (E_RNA) where: Base-Base interactions energy: -204.913 where: short stacking energy: -102.792 Base-Backbone interact. energy: -0.281 local terms energy: -113.314758 where: bonds (distance) C4'-P energy: -16.956 bonds (distance) P-C4' energy: -31.806 flat angles C4'-P-C4' energy: -24.728 flat angles P-C4'-P energy: -22.477 tors. eta vs tors. theta energy: -17.347 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: 8 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -287.234234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.234234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.390140 (E_RNA) where: Base-Base interactions energy: -189.292 where: short stacking energy: -87.537 Base-Backbone interact. energy: -0.220 local terms energy: -97.878016 where: bonds (distance) C4'-P energy: -23.509 bonds (distance) P-C4' energy: -30.970 flat angles C4'-P-C4' energy: -14.913 flat angles P-C4'-P energy: -15.187 tors. eta vs tors. theta energy: -13.299 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: 2 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -292.254384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.254384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.321141 (E_RNA) where: Base-Base interactions energy: -193.868 where: short stacking energy: -89.927 Base-Backbone interact. energy: 0.119 local terms energy: -98.571567 where: bonds (distance) C4'-P energy: -18.501 bonds (distance) P-C4' energy: -16.794 flat angles C4'-P-C4' energy: -24.142 flat angles P-C4'-P energy: -16.171 tors. eta vs tors. theta energy: -22.965 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -287.536313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.536313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.615641 (E_RNA) where: Base-Base interactions energy: -175.737 where: short stacking energy: -74.213 Base-Backbone interact. energy: -0.145 local terms energy: -111.732675 where: bonds (distance) C4'-P energy: -29.979 bonds (distance) P-C4' energy: -24.212 flat angles C4'-P-C4' energy: -24.042 flat angles P-C4'-P energy: -14.626 tors. eta vs tors. theta energy: -18.874 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: 6 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -492.438330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.438330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.651783 (E_RNA) where: Base-Base interactions energy: -347.388 where: short stacking energy: -164.876 Base-Backbone interact. energy: -0.143 local terms energy: -145.120529 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -28.549 flat angles C4'-P-C4' energy: -31.158 flat angles P-C4'-P energy: -15.650 tors. eta vs tors. theta energy: -45.167 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -468.923606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.923606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.009872 (E_RNA) where: Base-Base interactions energy: -318.099 where: short stacking energy: -145.162 Base-Backbone interact. energy: 0.103 local terms energy: -151.013708 where: bonds (distance) C4'-P energy: -32.483 bonds (distance) P-C4' energy: -27.602 flat angles C4'-P-C4' energy: -31.435 flat angles P-C4'-P energy: -17.151 tors. eta vs tors. theta energy: -42.342 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -463.379654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.379654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.526929 (E_RNA) where: Base-Base interactions energy: -320.227 where: short stacking energy: -148.825 Base-Backbone interact. energy: -0.155 local terms energy: -143.144947 where: bonds (distance) C4'-P energy: -22.984 bonds (distance) P-C4' energy: -23.400 flat angles C4'-P-C4' energy: -32.923 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -41.719 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: 3 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -471.268864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.268864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.268864 (E_RNA) where: Base-Base interactions energy: -327.019 where: short stacking energy: -144.142 Base-Backbone interact. energy: 0.164 local terms energy: -144.413695 where: bonds (distance) C4'-P energy: -21.096 bonds (distance) P-C4' energy: -27.730 flat angles C4'-P-C4' energy: -30.835 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: -42.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -416.894054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.894054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.103833 (E_RNA) where: Base-Base interactions energy: -282.838 where: short stacking energy: -134.160 Base-Backbone interact. energy: -0.001 local terms energy: -134.264859 where: bonds (distance) C4'-P energy: -21.392 bonds (distance) P-C4' energy: -26.750 flat angles C4'-P-C4' energy: -29.118 flat angles P-C4'-P energy: -19.296 tors. eta vs tors. theta energy: -37.709 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: 6, replica: 9 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -419.374937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.374937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.421429 (E_RNA) where: Base-Base interactions energy: -291.776 where: short stacking energy: -135.588 Base-Backbone interact. energy: -0.015 local terms energy: -127.630479 where: bonds (distance) C4'-P energy: -13.068 bonds (distance) P-C4' energy: -25.588 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -19.191 tors. eta vs tors. theta energy: -40.056 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -310.758126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.758126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.298388 (E_RNA) where: Base-Base interactions energy: -186.918 where: short stacking energy: -90.415 Base-Backbone interact. energy: -0.018 local terms energy: -124.362561 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -29.226 flat angles C4'-P-C4' energy: -30.409 flat angles P-C4'-P energy: -15.046 tors. eta vs tors. theta energy: -24.229 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: 2 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -280.632192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.632192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.638524 (E_RNA) where: Base-Base interactions energy: -182.503 where: short stacking energy: -88.152 Base-Backbone interact. energy: -0.442 local terms energy: -97.693941 where: bonds (distance) C4'-P energy: -13.818 bonds (distance) P-C4' energy: -25.383 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -16.643 tors. eta vs tors. theta energy: -11.522 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: 241 Temperature: 1.300000 Total energy: -294.857579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.857579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.998024 (E_RNA) where: Base-Base interactions energy: -182.191 where: short stacking energy: -86.154 Base-Backbone interact. energy: -0.510 local terms energy: -112.296403 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -26.622 flat angles C4'-P-C4' energy: -24.584 flat angles P-C4'-P energy: -11.554 tors. eta vs tors. theta energy: -24.990 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -317.738001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.738001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.640018 (E_RNA) where: Base-Base interactions energy: -206.243 where: short stacking energy: -83.824 Base-Backbone interact. energy: -0.283 local terms energy: -112.113592 where: bonds (distance) C4'-P energy: -19.750 bonds (distance) P-C4' energy: -24.348 flat angles C4'-P-C4' energy: -28.905 flat angles P-C4'-P energy: -16.749 tors. eta vs tors. theta energy: -22.362 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -487.132777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.132777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.132777 (E_RNA) where: Base-Base interactions energy: -327.240 where: short stacking energy: -145.221 Base-Backbone interact. energy: -0.301 local terms energy: -159.592046 where: bonds (distance) C4'-P energy: -30.424 bonds (distance) P-C4' energy: -30.467 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -25.625 tors. eta vs tors. theta energy: -42.144 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: 10 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -485.058948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.058948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.118424 (E_RNA) where: Base-Base interactions energy: -330.691 where: short stacking energy: -149.091 Base-Backbone interact. energy: -0.551 local terms energy: -153.876272 where: bonds (distance) C4'-P energy: -24.532 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -33.651 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -44.289 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: 4 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -466.641860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.641860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.641860 (E_RNA) where: Base-Base interactions energy: -323.023 where: short stacking energy: -146.149 Base-Backbone interact. energy: -0.005 local terms energy: -143.613805 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -19.596 flat angles C4'-P-C4' energy: -33.666 flat angles P-C4'-P energy: -24.335 tors. eta vs tors. theta energy: -39.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -478.719453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.719453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.721013 (E_RNA) where: Base-Base interactions energy: -325.314 where: short stacking energy: -147.534 Base-Backbone interact. energy: -0.022 local terms energy: -153.384984 where: bonds (distance) C4'-P energy: -20.405 bonds (distance) P-C4' energy: -32.042 flat angles C4'-P-C4' energy: -32.546 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -47.424 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -421.710557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.710557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.770046 (E_RNA) where: Base-Base interactions energy: -287.175 where: short stacking energy: -131.766 Base-Backbone interact. energy: -0.076 local terms energy: -134.519121 where: bonds (distance) C4'-P energy: -23.387 bonds (distance) P-C4' energy: -23.975 flat angles C4'-P-C4' energy: -28.724 flat angles P-C4'-P energy: -21.605 tors. eta vs tors. theta energy: -36.828 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: 7 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -415.783095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.783095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.932356 (E_RNA) where: Base-Base interactions energy: -284.473 where: short stacking energy: -132.172 Base-Backbone interact. energy: 0.760 local terms energy: -132.219144 where: bonds (distance) C4'-P energy: -17.549 bonds (distance) P-C4' energy: -30.893 flat angles C4'-P-C4' energy: -28.946 flat angles P-C4'-P energy: -17.769 tors. eta vs tors. theta energy: -37.062 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: 2 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -301.295331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.295331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.468879 (E_RNA) where: Base-Base interactions energy: -183.315 where: short stacking energy: -84.909 Base-Backbone interact. energy: -0.314 local terms energy: -117.839947 where: bonds (distance) C4'-P energy: -18.218 bonds (distance) P-C4' energy: -28.089 flat angles C4'-P-C4' energy: -29.323 flat angles P-C4'-P energy: -19.528 tors. eta vs tors. theta energy: -22.683 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: 8, replica: 1 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -323.559841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.559841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.570029 (E_RNA) where: Base-Base interactions energy: -209.893 where: short stacking energy: -99.224 Base-Backbone interact. energy: -0.393 local terms energy: -113.284170 where: bonds (distance) C4'-P energy: -23.442 bonds (distance) P-C4' energy: -25.748 flat angles C4'-P-C4' energy: -24.723 flat angles P-C4'-P energy: -17.571 tors. eta vs tors. theta energy: -21.800 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: 8 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -301.170989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.170989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.216254 (E_RNA) where: Base-Base interactions energy: -192.156 where: short stacking energy: -85.198 Base-Backbone interact. energy: 1.876 local terms energy: -110.935816 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -24.786 flat angles C4'-P-C4' energy: -24.983 flat angles P-C4'-P energy: -16.227 tors. eta vs tors. theta energy: -20.738 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -323.537086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.537086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.713175 (E_RNA) where: Base-Base interactions energy: -222.143 where: short stacking energy: -92.361 Base-Backbone interact. energy: -0.103 local terms energy: -101.467279 where: bonds (distance) C4'-P energy: -15.932 bonds (distance) P-C4' energy: -22.710 flat angles C4'-P-C4' energy: -24.489 flat angles P-C4'-P energy: -16.027 tors. eta vs tors. theta energy: -22.309 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: 6 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -494.301738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.301738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.525797 (E_RNA) where: Base-Base interactions energy: -336.230 where: short stacking energy: -157.078 Base-Backbone interact. energy: -0.639 local terms energy: -157.656508 where: bonds (distance) C4'-P energy: -29.247 bonds (distance) P-C4' energy: -26.788 flat angles C4'-P-C4' energy: -32.912 flat angles P-C4'-P energy: -20.769 tors. eta vs tors. theta energy: -47.940 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: 10 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -475.743228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.743228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.815170 (E_RNA) where: Base-Base interactions energy: -323.836 where: short stacking energy: -152.174 Base-Backbone interact. energy: -1.130 local terms energy: -150.848942 where: bonds (distance) C4'-P energy: -25.943 bonds (distance) P-C4' energy: -32.384 flat angles C4'-P-C4' energy: -29.158 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -42.980 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -477.244506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.244506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.269308 (E_RNA) where: Base-Base interactions energy: -323.472 where: short stacking energy: -145.895 Base-Backbone interact. energy: -0.139 local terms energy: -153.658629 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -29.236 flat angles C4'-P-C4' energy: -28.392 flat angles P-C4'-P energy: -26.367 tors. eta vs tors. theta energy: -45.888 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: 243 Temperature: 1.050000 Total energy: -462.969025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.969025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.993452 (E_RNA) where: Base-Base interactions energy: -318.684 where: short stacking energy: -148.623 Base-Backbone interact. energy: -0.006 local terms energy: -144.303147 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -29.984 flat angles P-C4'-P energy: -20.846 tors. eta vs tors. theta energy: -44.127 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -440.430269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.430269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.470105 (E_RNA) where: Base-Base interactions energy: -305.735 where: short stacking energy: -135.412 Base-Backbone interact. energy: -0.010 local terms energy: -134.725429 where: bonds (distance) C4'-P energy: -24.693 bonds (distance) P-C4' energy: -26.121 flat angles C4'-P-C4' energy: -29.456 flat angles P-C4'-P energy: -16.042 tors. eta vs tors. theta energy: -38.414 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: 7 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -392.884236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.884236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.108273 (E_RNA) where: Base-Base interactions energy: -269.078 where: short stacking energy: -116.767 Base-Backbone interact. energy: 0.168 local terms energy: -124.197679 where: bonds (distance) C4'-P energy: -19.700 bonds (distance) P-C4' energy: -23.718 flat angles C4'-P-C4' energy: -26.947 flat angles P-C4'-P energy: -17.968 tors. eta vs tors. theta energy: -35.864 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -311.777196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.777196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.841927 (E_RNA) where: Base-Base interactions energy: -209.503 where: short stacking energy: -104.504 Base-Backbone interact. energy: -0.846 local terms energy: -101.493120 where: bonds (distance) C4'-P energy: -20.451 bonds (distance) P-C4' energy: -20.693 flat angles C4'-P-C4' energy: -23.826 flat angles P-C4'-P energy: -13.992 tors. eta vs tors. theta energy: -22.532 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: 8 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -347.847702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.847702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.847702 (E_RNA) where: Base-Base interactions energy: -229.271 where: short stacking energy: -108.521 Base-Backbone interact. energy: -0.074 local terms energy: -118.503609 where: bonds (distance) C4'-P energy: -21.515 bonds (distance) P-C4' energy: -23.642 flat angles C4'-P-C4' energy: -27.964 flat angles P-C4'-P energy: -18.513 tors. eta vs tors. theta energy: -26.871 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -322.078394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.078394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.121478 (E_RNA) where: Base-Base interactions energy: -221.054 where: short stacking energy: -98.115 Base-Backbone interact. energy: -0.190 local terms energy: -100.877062 where: bonds (distance) C4'-P energy: -21.519 bonds (distance) P-C4' energy: -20.151 flat angles C4'-P-C4' energy: -22.767 flat angles P-C4'-P energy: -16.353 tors. eta vs tors. theta energy: -20.087 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -323.393203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.393203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.410585 (E_RNA) where: Base-Base interactions energy: -213.879 where: short stacking energy: -94.065 Base-Backbone interact. energy: -0.139 local terms energy: -109.391757 where: bonds (distance) C4'-P energy: -27.002 bonds (distance) P-C4' energy: -23.869 flat angles C4'-P-C4' energy: -19.583 flat angles P-C4'-P energy: -15.485 tors. eta vs tors. theta energy: -23.453 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -480.172039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.172039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.197677 (E_RNA) where: Base-Base interactions energy: -329.711 where: short stacking energy: -148.768 Base-Backbone interact. energy: -0.380 local terms energy: -150.106539 where: bonds (distance) C4'-P energy: -27.849 bonds (distance) P-C4' energy: -24.740 flat angles C4'-P-C4' energy: -31.225 flat angles P-C4'-P energy: -19.843 tors. eta vs tors. theta energy: -46.450 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -486.302325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.302325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.302325 (E_RNA) where: Base-Base interactions energy: -336.397 where: short stacking energy: -156.515 Base-Backbone interact. energy: -0.002 local terms energy: -149.903595 where: bonds (distance) C4'-P energy: -29.722 bonds (distance) P-C4' energy: -21.742 flat angles C4'-P-C4' energy: -32.503 flat angles P-C4'-P energy: -20.963 tors. eta vs tors. theta energy: -44.974 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -472.475459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.475459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.483307 (E_RNA) where: Base-Base interactions energy: -321.499 where: short stacking energy: -150.229 Base-Backbone interact. energy: -0.378 local terms energy: -150.606538 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -29.121 flat angles C4'-P-C4' energy: -31.628 flat angles P-C4'-P energy: -20.796 tors. eta vs tors. theta energy: -43.681 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -459.356811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.356811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.405498 (E_RNA) where: Base-Base interactions energy: -319.984 where: short stacking energy: -144.319 Base-Backbone interact. energy: -0.525 local terms energy: -138.896307 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -29.179 flat angles C4'-P-C4' energy: -29.843 flat angles P-C4'-P energy: -12.292 tors. eta vs tors. theta energy: -45.100 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: 244 Temperature: 1.100000 Total energy: -458.108431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.108431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.248116 (E_RNA) where: Base-Base interactions energy: -314.765 where: short stacking energy: -146.066 Base-Backbone interact. energy: -0.540 local terms energy: -142.943716 where: bonds (distance) C4'-P energy: -27.777 bonds (distance) P-C4' energy: -26.314 flat angles C4'-P-C4' energy: -30.043 flat angles P-C4'-P energy: -14.897 tors. eta vs tors. theta energy: -43.913 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: 7 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -406.637509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.637509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.717984 (E_RNA) where: Base-Base interactions energy: -285.103 where: short stacking energy: -124.545 Base-Backbone interact. energy: -0.026 local terms energy: -121.589433 where: bonds (distance) C4'-P energy: -18.144 bonds (distance) P-C4' energy: -24.572 flat angles C4'-P-C4' energy: -28.177 flat angles P-C4'-P energy: -14.834 tors. eta vs tors. theta energy: -35.862 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: 244 Temperature: 1.200000 Total energy: -349.760026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.760026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.856915 (E_RNA) where: Base-Base interactions energy: -226.244 where: short stacking energy: -102.319 Base-Backbone interact. energy: 0.015 local terms energy: -123.627821 where: bonds (distance) C4'-P energy: -27.559 bonds (distance) P-C4' energy: -22.858 flat angles C4'-P-C4' energy: -23.475 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: -27.392 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -312.872272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.872272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.160716 (E_RNA) where: Base-Base interactions energy: -200.818 where: short stacking energy: -101.141 Base-Backbone interact. energy: -0.203 local terms energy: -112.139412 where: bonds (distance) C4'-P energy: -24.391 bonds (distance) P-C4' energy: -23.741 flat angles C4'-P-C4' energy: -25.207 flat angles P-C4'-P energy: -19.902 tors. eta vs tors. theta energy: -18.898 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: 9, replica: 5 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -341.382975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.382975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.370736 (E_RNA) where: Base-Base interactions energy: -234.568 where: short stacking energy: -101.593 Base-Backbone interact. energy: -1.025 local terms energy: -106.778462 where: bonds (distance) C4'-P energy: -12.305 bonds (distance) P-C4' energy: -23.193 flat angles C4'-P-C4' energy: -30.372 flat angles P-C4'-P energy: -17.494 tors. eta vs tors. theta energy: -23.415 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -327.859908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.859908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.911884 (E_RNA) where: Base-Base interactions energy: -224.390 where: short stacking energy: -107.895 Base-Backbone interact. energy: -0.265 local terms energy: -103.257217 where: bonds (distance) C4'-P energy: -20.769 bonds (distance) P-C4' energy: -15.299 flat angles C4'-P-C4' energy: -20.644 flat angles P-C4'-P energy: -17.756 tors. eta vs tors. theta energy: -28.788 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -491.472932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.472932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.482898 (E_RNA) where: Base-Base interactions energy: -326.835 where: short stacking energy: -156.854 Base-Backbone interact. energy: -0.343 local terms energy: -164.305241 where: bonds (distance) C4'-P energy: -29.597 bonds (distance) P-C4' energy: -30.198 flat angles C4'-P-C4' energy: -33.799 flat angles P-C4'-P energy: -25.851 tors. eta vs tors. theta energy: -44.862 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: 245 Temperature: 0.950000 Total energy: -487.869221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.869221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.883080 (E_RNA) where: Base-Base interactions energy: -340.415 where: short stacking energy: -151.035 Base-Backbone interact. energy: -0.255 local terms energy: -147.212484 where: bonds (distance) C4'-P energy: -28.259 bonds (distance) P-C4' energy: -24.348 flat angles C4'-P-C4' energy: -26.643 flat angles P-C4'-P energy: -24.083 tors. eta vs tors. theta energy: -43.880 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: 6 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -478.606461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.606461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.606461 (E_RNA) where: Base-Base interactions energy: -323.658 where: short stacking energy: -154.226 Base-Backbone interact. energy: -0.001 local terms energy: -154.947866 where: bonds (distance) C4'-P energy: -30.268 bonds (distance) P-C4' energy: -27.080 flat angles C4'-P-C4' energy: -28.645 flat angles P-C4'-P energy: -21.337 tors. eta vs tors. theta energy: -47.617 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -463.357369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.357369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.656934 (E_RNA) where: Base-Base interactions energy: -314.353 where: short stacking energy: -141.971 Base-Backbone interact. energy: 0.086 local terms energy: -149.390339 where: bonds (distance) C4'-P energy: -25.875 bonds (distance) P-C4' energy: -29.213 flat angles C4'-P-C4' energy: -30.599 flat angles P-C4'-P energy: -24.475 tors. eta vs tors. theta energy: -39.228 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -461.281306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.281306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.479159 (E_RNA) where: Base-Base interactions energy: -327.815 where: short stacking energy: -157.757 Base-Backbone interact. energy: -0.615 local terms energy: -133.049204 where: bonds (distance) C4'-P energy: -26.688 bonds (distance) P-C4' energy: -18.548 flat angles C4'-P-C4' energy: -25.928 flat angles P-C4'-P energy: -18.726 tors. eta vs tors. theta energy: -43.158 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: 6, replica: 7 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -391.640783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.640783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.678713 (E_RNA) where: Base-Base interactions energy: -263.179 where: short stacking energy: -114.260 Base-Backbone interact. energy: -0.137 local terms energy: -128.363310 where: bonds (distance) C4'-P energy: -25.294 bonds (distance) P-C4' energy: -27.461 flat angles C4'-P-C4' energy: -27.775 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -28.038 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -347.258574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.258574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.260457 (E_RNA) where: Base-Base interactions energy: -230.837 where: short stacking energy: -100.067 Base-Backbone interact. energy: -0.048 local terms energy: -116.375318 where: bonds (distance) C4'-P energy: -20.437 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -22.850 flat angles P-C4'-P energy: -19.183 tors. eta vs tors. theta energy: -24.505 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -341.908528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.908528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.061470 (E_RNA) where: Base-Base interactions energy: -227.258 where: short stacking energy: -104.516 Base-Backbone interact. energy: 0.059 local terms energy: -114.862518 where: bonds (distance) C4'-P energy: -23.532 bonds (distance) P-C4' energy: -20.243 flat angles C4'-P-C4' energy: -28.074 flat angles P-C4'-P energy: -15.005 tors. eta vs tors. theta energy: -28.010 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -306.571475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.571475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.625070 (E_RNA) where: Base-Base interactions energy: -207.491 where: short stacking energy: -91.737 Base-Backbone interact. energy: -0.030 local terms energy: -99.104102 where: bonds (distance) C4'-P energy: -18.570 bonds (distance) P-C4' energy: -21.189 flat angles C4'-P-C4' energy: -21.372 flat angles P-C4'-P energy: -16.637 tors. eta vs tors. theta energy: -21.337 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -314.715189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.715189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.731039 (E_RNA) where: Base-Base interactions energy: -215.885 where: short stacking energy: -101.711 Base-Backbone interact. energy: -0.168 local terms energy: -98.677947 where: bonds (distance) C4'-P energy: -23.662 bonds (distance) P-C4' energy: -11.555 flat angles C4'-P-C4' energy: -28.131 flat angles P-C4'-P energy: -11.717 tors. eta vs tors. theta energy: -23.614 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -492.726680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.726680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.787161 (E_RNA) where: Base-Base interactions energy: -336.454 where: short stacking energy: -158.293 Base-Backbone interact. energy: -0.013 local terms energy: -156.320006 where: bonds (distance) C4'-P energy: -26.034 bonds (distance) P-C4' energy: -26.898 flat angles C4'-P-C4' energy: -32.964 flat angles P-C4'-P energy: -23.707 tors. eta vs tors. theta energy: -46.717 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: 10 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -480.593119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.593119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.623864 (E_RNA) where: Base-Base interactions energy: -333.417 where: short stacking energy: -160.240 Base-Backbone interact. energy: -0.005 local terms energy: -147.201997 where: bonds (distance) C4'-P energy: -26.436 bonds (distance) P-C4' energy: -26.270 flat angles C4'-P-C4' energy: -31.669 flat angles P-C4'-P energy: -16.249 tors. eta vs tors. theta energy: -46.579 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: 6 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -476.834860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.834860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.954929 (E_RNA) where: Base-Base interactions energy: -332.564 where: short stacking energy: -157.641 Base-Backbone interact. energy: -0.013 local terms energy: -144.378341 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -26.003 flat angles C4'-P-C4' energy: -28.073 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -42.357 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -473.943997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.943997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.003792 (E_RNA) where: Base-Base interactions energy: -326.120 where: short stacking energy: -153.387 Base-Backbone interact. energy: -0.218 local terms energy: -147.665467 where: bonds (distance) C4'-P energy: -24.896 bonds (distance) P-C4' energy: -26.634 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -20.783 tors. eta vs tors. theta energy: -44.749 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -460.845359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.845359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.030528 (E_RNA) where: Base-Base interactions energy: -327.717 where: short stacking energy: -152.275 Base-Backbone interact. energy: -0.502 local terms energy: -132.811361 where: bonds (distance) C4'-P energy: -20.101 bonds (distance) P-C4' energy: -21.462 flat angles C4'-P-C4' energy: -28.091 flat angles P-C4'-P energy: -18.960 tors. eta vs tors. theta energy: -44.197 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -398.381924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.381924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.381924 (E_RNA) where: Base-Base interactions energy: -271.192 where: short stacking energy: -121.181 Base-Backbone interact. energy: -0.229 local terms energy: -126.961261 where: bonds (distance) C4'-P energy: -29.482 bonds (distance) P-C4' energy: -22.722 flat angles C4'-P-C4' energy: -27.297 flat angles P-C4'-P energy: -18.326 tors. eta vs tors. theta energy: -29.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -423.601171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.601171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.714098 (E_RNA) where: Base-Base interactions energy: -301.038 where: short stacking energy: -135.956 Base-Backbone interact. energy: -0.136 local terms energy: -122.539995 where: bonds (distance) C4'-P energy: -12.179 bonds (distance) P-C4' energy: -20.969 flat angles C4'-P-C4' energy: -29.156 flat angles P-C4'-P energy: -23.378 tors. eta vs tors. theta energy: -36.858 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: 8 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -339.129694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.129694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.187634 (E_RNA) where: Base-Base interactions energy: -220.338 where: short stacking energy: -97.370 Base-Backbone interact. energy: -0.028 local terms energy: -118.822400 where: bonds (distance) C4'-P energy: -19.303 bonds (distance) P-C4' energy: -25.897 flat angles C4'-P-C4' energy: -28.238 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -23.101 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: 1 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -287.752862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.752862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.752862 (E_RNA) where: Base-Base interactions energy: -191.114 where: short stacking energy: -79.977 Base-Backbone interact. energy: 0.110 local terms energy: -96.748769 where: bonds (distance) C4'-P energy: -20.400 bonds (distance) P-C4' energy: -28.040 flat angles C4'-P-C4' energy: -24.414 flat angles P-C4'-P energy: -10.209 tors. eta vs tors. theta energy: -13.685 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -291.074717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.074717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.391735 (E_RNA) where: Base-Base interactions energy: -185.900 where: short stacking energy: -77.448 Base-Backbone interact. energy: 0.324 local terms energy: -105.815377 where: bonds (distance) C4'-P energy: -23.554 bonds (distance) P-C4' energy: -29.148 flat angles C4'-P-C4' energy: -18.973 flat angles P-C4'-P energy: -15.473 tors. eta vs tors. theta energy: -18.667 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -488.983676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.983676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.987700 (E_RNA) where: Base-Base interactions energy: -329.692 where: short stacking energy: -155.179 Base-Backbone interact. energy: -0.108 local terms energy: -159.188489 where: bonds (distance) C4'-P energy: -28.337 bonds (distance) P-C4' energy: -30.084 flat angles C4'-P-C4' energy: -29.255 flat angles P-C4'-P energy: -23.408 tors. eta vs tors. theta energy: -48.106 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: 6 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -486.218482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.218482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.218482 (E_RNA) where: Base-Base interactions energy: -335.091 where: short stacking energy: -160.994 Base-Backbone interact. energy: -0.051 local terms energy: -151.076250 where: bonds (distance) C4'-P energy: -26.803 bonds (distance) P-C4' energy: -26.311 flat angles C4'-P-C4' energy: -29.775 flat angles P-C4'-P energy: -24.169 tors. eta vs tors. theta energy: -44.017 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -476.172757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.172757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.205662 (E_RNA) where: Base-Base interactions energy: -329.001 where: short stacking energy: -152.865 Base-Backbone interact. energy: -0.289 local terms energy: -146.915596 where: bonds (distance) C4'-P energy: -22.227 bonds (distance) P-C4' energy: -24.120 flat angles C4'-P-C4' energy: -31.983 flat angles P-C4'-P energy: -23.226 tors. eta vs tors. theta energy: -45.360 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -466.843277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.843277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.888041 (E_RNA) where: Base-Base interactions energy: -315.945 where: short stacking energy: -152.967 Base-Backbone interact. energy: -0.068 local terms energy: -150.875200 where: bonds (distance) C4'-P energy: -26.490 bonds (distance) P-C4' energy: -31.589 flat angles C4'-P-C4' energy: -27.162 flat angles P-C4'-P energy: -20.418 tors. eta vs tors. theta energy: -45.217 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: 3 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -434.398617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.398617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.530487 (E_RNA) where: Base-Base interactions energy: -295.526 where: short stacking energy: -131.453 Base-Backbone interact. energy: -0.123 local terms energy: -138.880968 where: bonds (distance) C4'-P energy: -25.205 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -32.328 flat angles P-C4'-P energy: -18.884 tors. eta vs tors. theta energy: -36.170 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: 247 Temperature: 1.150000 Total energy: -464.414832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.414832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.478329 (E_RNA) where: Base-Base interactions energy: -314.982 where: short stacking energy: -146.417 Base-Backbone interact. energy: -0.119 local terms energy: -149.377289 where: bonds (distance) C4'-P energy: -27.388 bonds (distance) P-C4' energy: -27.405 flat angles C4'-P-C4' energy: -30.437 flat angles P-C4'-P energy: -20.413 tors. eta vs tors. theta energy: -43.734 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: 7 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -412.183911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.183911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.355063 (E_RNA) where: Base-Base interactions energy: -295.673 where: short stacking energy: -126.134 Base-Backbone interact. energy: -1.801 local terms energy: -114.880648 where: bonds (distance) C4'-P energy: -25.352 bonds (distance) P-C4' energy: -11.898 flat angles C4'-P-C4' energy: -26.017 flat angles P-C4'-P energy: -16.902 tors. eta vs tors. theta energy: -34.712 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -302.640817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.640817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.658025 (E_RNA) where: Base-Base interactions energy: -198.002 where: short stacking energy: -84.654 Base-Backbone interact. energy: -0.274 local terms energy: -104.381885 where: bonds (distance) C4'-P energy: -21.579 bonds (distance) P-C4' energy: -28.608 flat angles C4'-P-C4' energy: -26.504 flat angles P-C4'-P energy: -10.514 tors. eta vs tors. theta energy: -17.177 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -296.254435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.254435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.343663 (E_RNA) where: Base-Base interactions energy: -190.392 where: short stacking energy: -87.272 Base-Backbone interact. energy: -0.136 local terms energy: -105.815557 where: bonds (distance) C4'-P energy: -21.330 bonds (distance) P-C4' energy: -23.216 flat angles C4'-P-C4' energy: -25.230 flat angles P-C4'-P energy: -14.936 tors. eta vs tors. theta energy: -21.103 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: 2 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -326.037635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.037635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.154165 (E_RNA) where: Base-Base interactions energy: -211.467 where: short stacking energy: -98.558 Base-Backbone interact. energy: -0.861 local terms energy: -113.826576 where: bonds (distance) C4'-P energy: -27.308 bonds (distance) P-C4' energy: -21.955 flat angles C4'-P-C4' energy: -21.614 flat angles P-C4'-P energy: -16.718 tors. eta vs tors. theta energy: -26.232 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: 1, replica: 6 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -483.795898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.795898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.022496 (E_RNA) where: Base-Base interactions energy: -336.567 where: short stacking energy: -156.298 Base-Backbone interact. energy: -0.429 local terms energy: -147.026490 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -26.324 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -19.260 tors. eta vs tors. theta energy: -44.660 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -486.257041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.257041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.362950 (E_RNA) where: Base-Base interactions energy: -327.815 where: short stacking energy: -151.989 Base-Backbone interact. energy: -0.095 local terms energy: -158.452718 where: bonds (distance) C4'-P energy: -30.642 bonds (distance) P-C4' energy: -31.129 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -20.521 tors. eta vs tors. theta energy: -45.444 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: 9 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -465.542697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.542697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.631890 (E_RNA) where: Base-Base interactions energy: -329.341 where: short stacking energy: -144.126 Base-Backbone interact. energy: -0.141 local terms energy: -136.149597 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -21.751 flat angles C4'-P-C4' energy: -30.156 flat angles P-C4'-P energy: -15.113 tors. eta vs tors. theta energy: -42.253 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: 10 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -455.399214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.399214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.512037 (E_RNA) where: Base-Base interactions energy: -313.937 where: short stacking energy: -143.195 Base-Backbone interact. energy: -0.006 local terms energy: -141.568515 where: bonds (distance) C4'-P energy: -26.121 bonds (distance) P-C4' energy: -19.331 flat angles C4'-P-C4' energy: -25.587 flat angles P-C4'-P energy: -25.545 tors. eta vs tors. theta energy: -44.984 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -450.385080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.385080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.674580 (E_RNA) where: Base-Base interactions energy: -313.860 where: short stacking energy: -137.882 Base-Backbone interact. energy: -0.231 local terms energy: -136.583956 where: bonds (distance) C4'-P energy: -25.918 bonds (distance) P-C4' energy: -24.274 flat angles C4'-P-C4' energy: -25.030 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -38.685 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: 6, replica: 3 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -414.550686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.550686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.553997 (E_RNA) where: Base-Base interactions energy: -280.382 where: short stacking energy: -132.860 Base-Backbone interact. energy: -0.022 local terms energy: -134.150147 where: bonds (distance) C4'-P energy: -24.822 bonds (distance) P-C4' energy: -22.805 flat angles C4'-P-C4' energy: -27.707 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: -36.130 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: 7 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -393.287900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.287900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.614696 (E_RNA) where: Base-Base interactions energy: -266.518 where: short stacking energy: -129.336 Base-Backbone interact. energy: 0.609 local terms energy: -127.705378 where: bonds (distance) C4'-P energy: -26.316 bonds (distance) P-C4' energy: -19.383 flat angles C4'-P-C4' energy: -27.874 flat angles P-C4'-P energy: -18.549 tors. eta vs tors. theta energy: -35.584 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -298.109253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.109253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.286655 (E_RNA) where: Base-Base interactions energy: -182.930 where: short stacking energy: -87.434 Base-Backbone interact. energy: 0.214 local terms energy: -115.570812 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -28.519 flat angles C4'-P-C4' energy: -22.034 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: -17.365 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: 2 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -339.450833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.450833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.539375 (E_RNA) where: Base-Base interactions energy: -227.317 where: short stacking energy: -105.143 Base-Backbone interact. energy: 0.772 local terms energy: -112.994481 where: bonds (distance) C4'-P energy: -26.878 bonds (distance) P-C4' energy: -17.887 flat angles C4'-P-C4' energy: -24.880 flat angles P-C4'-P energy: -19.489 tors. eta vs tors. theta energy: -23.860 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: 8 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -315.618865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.618865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.620496 (E_RNA) where: Base-Base interactions energy: -214.052 where: short stacking energy: -101.576 Base-Backbone interact. energy: -0.153 local terms energy: -101.415594 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -18.371 flat angles C4'-P-C4' energy: -22.358 flat angles P-C4'-P energy: -11.736 tors. eta vs tors. theta energy: -21.445 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -493.767844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.767844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.952783 (E_RNA) where: Base-Base interactions energy: -335.965 where: short stacking energy: -156.620 Base-Backbone interact. energy: -0.871 local terms energy: -157.116609 where: bonds (distance) C4'-P energy: -29.583 bonds (distance) P-C4' energy: -28.893 flat angles C4'-P-C4' energy: -32.984 flat angles P-C4'-P energy: -19.415 tors. eta vs tors. theta energy: -46.241 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: 4 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -486.683693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.683693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.683693 (E_RNA) where: Base-Base interactions energy: -338.149 where: short stacking energy: -149.175 Base-Backbone interact. energy: -0.218 local terms energy: -148.316127 where: bonds (distance) C4'-P energy: -22.059 bonds (distance) P-C4' energy: -26.492 flat angles C4'-P-C4' energy: -32.579 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -45.778 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: 9 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -474.890142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.890142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.895106 (E_RNA) where: Base-Base interactions energy: -317.308 where: short stacking energy: -151.171 Base-Backbone interact. energy: -0.708 local terms energy: -156.879078 where: bonds (distance) C4'-P energy: -20.171 bonds (distance) P-C4' energy: -32.836 flat angles C4'-P-C4' energy: -33.914 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -46.681 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -463.204219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.204219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.274981 (E_RNA) where: Base-Base interactions energy: -323.543 where: short stacking energy: -153.398 Base-Backbone interact. energy: -0.013 local terms energy: -139.718583 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -21.130 flat angles C4'-P-C4' energy: -29.501 flat angles P-C4'-P energy: -18.771 tors. eta vs tors. theta energy: -46.288 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: 10 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -415.243478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.243478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.285955 (E_RNA) where: Base-Base interactions energy: -281.581 where: short stacking energy: -125.006 Base-Backbone interact. energy: 0.660 local terms energy: -134.365077 where: bonds (distance) C4'-P energy: -24.428 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -28.087 flat angles P-C4'-P energy: -16.409 tors. eta vs tors. theta energy: -39.835 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -396.674133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.674133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.891952 (E_RNA) where: Base-Base interactions energy: -271.536 where: short stacking energy: -123.383 Base-Backbone interact. energy: 0.401 local terms energy: -125.756312 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -22.140 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -16.554 tors. eta vs tors. theta energy: -34.407 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: 3 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -390.464907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.464907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.478375 (E_RNA) where: Base-Base interactions energy: -266.307 where: short stacking energy: -126.708 Base-Backbone interact. energy: 0.754 local terms energy: -124.926016 where: bonds (distance) C4'-P energy: -26.406 bonds (distance) P-C4' energy: -22.687 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -14.601 tors. eta vs tors. theta energy: -30.529 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -339.016830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.016830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.016830 (E_RNA) where: Base-Base interactions energy: -216.328 where: short stacking energy: -95.148 Base-Backbone interact. energy: -0.883 local terms energy: -121.805739 where: bonds (distance) C4'-P energy: -28.593 bonds (distance) P-C4' energy: -22.327 flat angles C4'-P-C4' energy: -23.676 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: -25.402 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -288.948808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.948808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.036582 (E_RNA) where: Base-Base interactions energy: -189.088 where: short stacking energy: -83.468 Base-Backbone interact. energy: -0.374 local terms energy: -99.574879 where: bonds (distance) C4'-P energy: -16.827 bonds (distance) P-C4' energy: -24.004 flat angles C4'-P-C4' energy: -25.517 flat angles P-C4'-P energy: -14.483 tors. eta vs tors. theta energy: -18.744 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: 249 Temperature: 1.350000 Total energy: -288.537680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.537680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.702166 (E_RNA) where: Base-Base interactions energy: -198.050 where: short stacking energy: -80.408 Base-Backbone interact. energy: -1.058 local terms energy: -89.594707 where: bonds (distance) C4'-P energy: -17.499 bonds (distance) P-C4' energy: -25.614 flat angles C4'-P-C4' energy: -19.761 flat angles P-C4'-P energy: -12.123 tors. eta vs tors. theta energy: -14.597 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: 250 Temperature: 0.900000 Total energy: -487.683976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.683976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.815921 (E_RNA) where: Base-Base interactions energy: -327.242 where: short stacking energy: -156.679 Base-Backbone interact. energy: 1.605 local terms energy: -162.178842 where: bonds (distance) C4'-P energy: -28.049 bonds (distance) P-C4' energy: -32.455 flat angles C4'-P-C4' energy: -30.619 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -48.331 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: 250 Temperature: 0.950000 Total energy: -486.007792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.007792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.166510 (E_RNA) where: Base-Base interactions energy: -327.581 where: short stacking energy: -152.780 Base-Backbone interact. energy: -0.020 local terms energy: -158.564797 where: bonds (distance) C4'-P energy: -31.359 bonds (distance) P-C4' energy: -30.492 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -46.606 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: 9 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -486.873098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.873098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.962642 (E_RNA) where: Base-Base interactions energy: -342.864 where: short stacking energy: -159.139 Base-Backbone interact. energy: -0.085 local terms energy: -144.014121 where: bonds (distance) C4'-P energy: -19.083 bonds (distance) P-C4' energy: -29.926 flat angles C4'-P-C4' energy: -30.029 flat angles P-C4'-P energy: -21.991 tors. eta vs tors. theta energy: -42.985 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: 5 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -455.294498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.294498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.294498 (E_RNA) where: Base-Base interactions energy: -310.549 where: short stacking energy: -143.063 Base-Backbone interact. energy: -0.093 local terms energy: -144.652397 where: bonds (distance) C4'-P energy: -19.929 bonds (distance) P-C4' energy: -29.160 flat angles C4'-P-C4' energy: -30.796 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -43.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -417.210523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.210523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.230205 (E_RNA) where: Base-Base interactions energy: -290.417 where: short stacking energy: -131.065 Base-Backbone interact. energy: -0.017 local terms energy: -126.795850 where: bonds (distance) C4'-P energy: -20.894 bonds (distance) P-C4' energy: -22.426 flat angles C4'-P-C4' energy: -25.643 flat angles P-C4'-P energy: -19.130 tors. eta vs tors. theta energy: -38.703 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: 10 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -412.449175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.449175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.565414 (E_RNA) where: Base-Base interactions energy: -286.451 where: short stacking energy: -133.116 Base-Backbone interact. energy: -0.386 local terms energy: -125.729170 where: bonds (distance) C4'-P energy: -19.033 bonds (distance) P-C4' energy: -22.535 flat angles C4'-P-C4' energy: -28.207 flat angles P-C4'-P energy: -18.546 tors. eta vs tors. theta energy: -37.408 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: 3 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -392.094182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.094182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.105953 (E_RNA) where: Base-Base interactions energy: -263.174 where: short stacking energy: -120.304 Base-Backbone interact. energy: -0.106 local terms energy: -128.826061 where: bonds (distance) C4'-P energy: -20.484 bonds (distance) P-C4' energy: -21.037 flat angles C4'-P-C4' energy: -30.770 flat angles P-C4'-P energy: -24.086 tors. eta vs tors. theta energy: -32.449 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -338.110874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.110874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.148425 (E_RNA) where: Base-Base interactions energy: -215.305 where: short stacking energy: -98.600 Base-Backbone interact. energy: -0.167 local terms energy: -122.675894 where: bonds (distance) C4'-P energy: -20.244 bonds (distance) P-C4' energy: -31.489 flat angles C4'-P-C4' energy: -27.762 flat angles P-C4'-P energy: -17.477 tors. eta vs tors. theta energy: -25.705 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -295.067660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.067660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.114706 (E_RNA) where: Base-Base interactions energy: -188.538 where: short stacking energy: -89.515 Base-Backbone interact. energy: -1.242 local terms energy: -105.334927 where: bonds (distance) C4'-P energy: -22.967 bonds (distance) P-C4' energy: -25.737 flat angles C4'-P-C4' energy: -22.848 flat angles P-C4'-P energy: -15.747 tors. eta vs tors. theta energy: -18.036 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -283.438859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.438859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.799492 (E_RNA) where: Base-Base interactions energy: -186.613 where: short stacking energy: -85.409 Base-Backbone interact. energy: 0.946 local terms energy: -98.133224 where: bonds (distance) C4'-P energy: -21.605 bonds (distance) P-C4' energy: -19.707 flat angles C4'-P-C4' energy: -28.434 flat angles P-C4'-P energy: -13.622 tors. eta vs tors. theta energy: -14.765 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: 251 Temperature: 0.900000 Total energy: -490.794946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.794946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.797670 (E_RNA) where: Base-Base interactions energy: -329.020 where: short stacking energy: -151.436 Base-Backbone interact. energy: 0.185 local terms energy: -161.962641 where: bonds (distance) C4'-P energy: -28.841 bonds (distance) P-C4' energy: -29.273 flat angles C4'-P-C4' energy: -35.106 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: -46.972 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: 251 Temperature: 0.950000 Total energy: -490.056226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.056226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.197318 (E_RNA) where: Base-Base interactions energy: -334.798 where: short stacking energy: -158.613 Base-Backbone interact. energy: -0.893 local terms energy: -154.505874 where: bonds (distance) C4'-P energy: -24.938 bonds (distance) P-C4' energy: -29.138 flat angles C4'-P-C4' energy: -30.698 flat angles P-C4'-P energy: -22.584 tors. eta vs tors. theta energy: -47.148 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -477.205563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.205563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.205563 (E_RNA) where: Base-Base interactions energy: -330.980 where: short stacking energy: -147.292 Base-Backbone interact. energy: 0.124 local terms energy: -146.349324 where: bonds (distance) C4'-P energy: -26.921 bonds (distance) P-C4' energy: -23.723 flat angles C4'-P-C4' energy: -27.657 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -45.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -464.130058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.130058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.221395 (E_RNA) where: Base-Base interactions energy: -325.990 where: short stacking energy: -150.191 Base-Backbone interact. energy: -0.159 local terms energy: -138.072465 where: bonds (distance) C4'-P energy: -23.503 bonds (distance) P-C4' energy: -21.547 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -20.699 tors. eta vs tors. theta energy: -42.800 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -453.376140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.376140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.569855 (E_RNA) where: Base-Base interactions energy: -304.398 where: short stacking energy: -140.960 Base-Backbone interact. energy: -0.618 local terms energy: -148.553756 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -27.377 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -23.097 tors. eta vs tors. theta energy: -40.717 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: 6, replica: 3 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -401.461606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.461606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.485093 (E_RNA) where: Base-Base interactions energy: -274.439 where: short stacking energy: -132.779 Base-Backbone interact. energy: -0.216 local terms energy: -126.829583 where: bonds (distance) C4'-P energy: -21.029 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -26.124 flat angles P-C4'-P energy: -18.980 tors. eta vs tors. theta energy: -36.780 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -386.565022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.565022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.700473 (E_RNA) where: Base-Base interactions energy: -252.846 where: short stacking energy: -114.268 Base-Backbone interact. energy: -0.069 local terms energy: -133.785518 where: bonds (distance) C4'-P energy: -26.344 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -26.456 flat angles P-C4'-P energy: -21.952 tors. eta vs tors. theta energy: -34.745 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -338.109883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.109883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.152606 (E_RNA) where: Base-Base interactions energy: -223.795 where: short stacking energy: -105.887 Base-Backbone interact. energy: -0.078 local terms energy: -114.278895 where: bonds (distance) C4'-P energy: -22.122 bonds (distance) P-C4' energy: -23.453 flat angles C4'-P-C4' energy: -26.454 flat angles P-C4'-P energy: -18.197 tors. eta vs tors. theta energy: -24.053 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -286.352277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.352277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.510996 (E_RNA) where: Base-Base interactions energy: -185.749 where: short stacking energy: -89.416 Base-Backbone interact. energy: -0.393 local terms energy: -100.368901 where: bonds (distance) C4'-P energy: -20.450 bonds (distance) P-C4' energy: -29.661 flat angles C4'-P-C4' energy: -23.614 flat angles P-C4'-P energy: -4.614 tors. eta vs tors. theta energy: -22.029 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: 1 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -308.242715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.242715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.440436 (E_RNA) where: Base-Base interactions energy: -190.760 where: short stacking energy: -71.869 Base-Backbone interact. energy: -0.015 local terms energy: -117.665544 where: bonds (distance) C4'-P energy: -27.927 bonds (distance) P-C4' energy: -28.454 flat angles C4'-P-C4' energy: -27.747 flat angles P-C4'-P energy: -16.074 tors. eta vs tors. theta energy: -17.464 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: 4 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -471.136082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.136082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.235505 (E_RNA) where: Base-Base interactions energy: -329.288 where: short stacking energy: -149.830 Base-Backbone interact. energy: 0.108 local terms energy: -142.055430 where: bonds (distance) C4'-P energy: -25.992 bonds (distance) P-C4' energy: -31.154 flat angles C4'-P-C4' energy: -26.618 flat angles P-C4'-P energy: -19.941 tors. eta vs tors. theta energy: -38.351 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -484.234327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.234327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.337685 (E_RNA) where: Base-Base interactions energy: -327.190 where: short stacking energy: -156.257 Base-Backbone interact. energy: -0.001 local terms energy: -157.146364 where: bonds (distance) C4'-P energy: -25.281 bonds (distance) P-C4' energy: -28.153 flat angles C4'-P-C4' energy: -32.857 flat angles P-C4'-P energy: -24.481 tors. eta vs tors. theta energy: -46.374 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: 9 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -469.138432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.138432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.240918 (E_RNA) where: Base-Base interactions energy: -324.511 where: short stacking energy: -149.650 Base-Backbone interact. energy: -0.011 local terms energy: -144.719800 where: bonds (distance) C4'-P energy: -28.717 bonds (distance) P-C4' energy: -28.649 flat angles C4'-P-C4' energy: -25.167 flat angles P-C4'-P energy: -15.594 tors. eta vs tors. theta energy: -46.592 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -457.880463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.880463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.994018 (E_RNA) where: Base-Base interactions energy: -313.435 where: short stacking energy: -138.792 Base-Backbone interact. energy: -0.022 local terms energy: -144.537103 where: bonds (distance) C4'-P energy: -26.451 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -28.180 flat angles P-C4'-P energy: -22.067 tors. eta vs tors. theta energy: -41.323 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -436.101031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.101031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.195153 (E_RNA) where: Base-Base interactions energy: -306.149 where: short stacking energy: -131.689 Base-Backbone interact. energy: -0.809 local terms energy: -129.236464 where: bonds (distance) C4'-P energy: -17.403 bonds (distance) P-C4' energy: -28.775 flat angles C4'-P-C4' energy: -26.618 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: -35.446 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: 3 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -395.378783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.378783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.510773 (E_RNA) where: Base-Base interactions energy: -274.844 where: short stacking energy: -120.946 Base-Backbone interact. energy: -0.496 local terms energy: -120.170265 where: bonds (distance) C4'-P energy: -24.088 bonds (distance) P-C4' energy: -26.842 flat angles C4'-P-C4' energy: -23.148 flat angles P-C4'-P energy: -14.961 tors. eta vs tors. theta energy: -31.131 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -392.093388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.093388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.210975 (E_RNA) where: Base-Base interactions energy: -273.616 where: short stacking energy: -122.525 Base-Backbone interact. energy: -0.129 local terms energy: -118.465651 where: bonds (distance) C4'-P energy: -20.023 bonds (distance) P-C4' energy: -28.501 flat angles C4'-P-C4' energy: -21.009 flat angles P-C4'-P energy: -18.365 tors. eta vs tors. theta energy: -30.568 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -340.183374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.183374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.229950 (E_RNA) where: Base-Base interactions energy: -219.418 where: short stacking energy: -89.413 Base-Backbone interact. energy: -0.582 local terms energy: -120.229859 where: bonds (distance) C4'-P energy: -26.245 bonds (distance) P-C4' energy: -23.825 flat angles C4'-P-C4' energy: -28.972 flat angles P-C4'-P energy: -17.108 tors. eta vs tors. theta energy: -24.080 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -295.826632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.826632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.898899 (E_RNA) where: Base-Base interactions energy: -186.584 where: short stacking energy: -82.551 Base-Backbone interact. energy: 0.018 local terms energy: -109.332106 where: bonds (distance) C4'-P energy: -24.643 bonds (distance) P-C4' energy: -21.380 flat angles C4'-P-C4' energy: -25.523 flat angles P-C4'-P energy: -13.831 tors. eta vs tors. theta energy: -23.954 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -279.315155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.315155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.415891 (E_RNA) where: Base-Base interactions energy: -187.857 where: short stacking energy: -78.019 Base-Backbone interact. energy: -0.208 local terms energy: -91.350564 where: bonds (distance) C4'-P energy: -22.204 bonds (distance) P-C4' energy: -15.645 flat angles C4'-P-C4' energy: -19.554 flat angles P-C4'-P energy: -18.223 tors. eta vs tors. theta energy: -15.724 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -484.810058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.810058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.810876 (E_RNA) where: Base-Base interactions energy: -333.565 where: short stacking energy: -149.490 Base-Backbone interact. energy: -0.027 local terms energy: -151.218890 where: bonds (distance) C4'-P energy: -26.692 bonds (distance) P-C4' energy: -27.972 flat angles C4'-P-C4' energy: -30.273 flat angles P-C4'-P energy: -24.313 tors. eta vs tors. theta energy: -41.969 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: 6 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -480.085594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.085594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.302507 (E_RNA) where: Base-Base interactions energy: -332.785 where: short stacking energy: -148.439 Base-Backbone interact. energy: -0.172 local terms energy: -147.346024 where: bonds (distance) C4'-P energy: -22.322 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -34.839 flat angles P-C4'-P energy: -20.234 tors. eta vs tors. theta energy: -44.605 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: 9 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -476.153998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.153998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.244537 (E_RNA) where: Base-Base interactions energy: -326.991 where: short stacking energy: -149.598 Base-Backbone interact. energy: -0.147 local terms energy: -149.106026 where: bonds (distance) C4'-P energy: -26.332 bonds (distance) P-C4' energy: -27.618 flat angles C4'-P-C4' energy: -29.358 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -43.202 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -450.188414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.188414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.202805 (E_RNA) where: Base-Base interactions energy: -313.382 where: short stacking energy: -137.444 Base-Backbone interact. energy: -0.114 local terms energy: -136.706934 where: bonds (distance) C4'-P energy: -28.069 bonds (distance) P-C4' energy: -20.438 flat angles C4'-P-C4' energy: -28.080 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -38.728 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -435.610465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.610465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.735046 (E_RNA) where: Base-Base interactions energy: -302.330 where: short stacking energy: -134.416 Base-Backbone interact. energy: -0.101 local terms energy: -133.303518 where: bonds (distance) C4'-P energy: -26.329 bonds (distance) P-C4' energy: -24.659 flat angles C4'-P-C4' energy: -28.385 flat angles P-C4'-P energy: -15.562 tors. eta vs tors. theta energy: -38.369 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -396.688873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.688873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.947701 (E_RNA) where: Base-Base interactions energy: -271.321 where: short stacking energy: -123.237 Base-Backbone interact. energy: -0.841 local terms energy: -124.785503 where: bonds (distance) C4'-P energy: -21.397 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -26.025 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -32.778 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -389.280744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.280744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.380361 (E_RNA) where: Base-Base interactions energy: -266.746 where: short stacking energy: -128.106 Base-Backbone interact. energy: -0.297 local terms energy: -122.336969 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -25.220 flat angles C4'-P-C4' energy: -27.273 flat angles P-C4'-P energy: -15.041 tors. eta vs tors. theta energy: -33.496 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: 8 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -347.280744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.280744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.423743 (E_RNA) where: Base-Base interactions energy: -225.328 where: short stacking energy: -96.611 Base-Backbone interact. energy: -0.964 local terms energy: -121.131379 where: bonds (distance) C4'-P energy: -20.077 bonds (distance) P-C4' energy: -26.266 flat angles C4'-P-C4' energy: -25.758 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -29.553 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -335.157963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.157963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.178270 (E_RNA) where: Base-Base interactions energy: -218.052 where: short stacking energy: -102.569 Base-Backbone interact. energy: -0.591 local terms energy: -116.535026 where: bonds (distance) C4'-P energy: -25.474 bonds (distance) P-C4' energy: -17.856 flat angles C4'-P-C4' energy: -20.392 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -32.633 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -284.143511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.143511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.228717 (E_RNA) where: Base-Base interactions energy: -189.328 where: short stacking energy: -83.546 Base-Backbone interact. energy: -1.551 local terms energy: -93.349815 where: bonds (distance) C4'-P energy: -20.048 bonds (distance) P-C4' energy: -22.772 flat angles C4'-P-C4' energy: -25.868 flat angles P-C4'-P energy: -13.110 tors. eta vs tors. theta energy: -11.552 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: 6 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -488.829021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.829021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.863295 (E_RNA) where: Base-Base interactions energy: -333.330 where: short stacking energy: -156.351 Base-Backbone interact. energy: -0.020 local terms energy: -155.513535 where: bonds (distance) C4'-P energy: -29.090 bonds (distance) P-C4' energy: -26.589 flat angles C4'-P-C4' energy: -29.059 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -48.039 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: 4 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -475.624015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.624015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.685960 (E_RNA) where: Base-Base interactions energy: -325.364 where: short stacking energy: -149.809 Base-Backbone interact. energy: -0.323 local terms energy: -149.998724 where: bonds (distance) C4'-P energy: -26.507 bonds (distance) P-C4' energy: -29.151 flat angles C4'-P-C4' energy: -26.967 flat angles P-C4'-P energy: -20.473 tors. eta vs tors. theta energy: -46.901 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: 5 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -482.777593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.777593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.777593 (E_RNA) where: Base-Base interactions energy: -331.654 where: short stacking energy: -154.700 Base-Backbone interact. energy: 0.702 local terms energy: -151.825374 where: bonds (distance) C4'-P energy: -28.216 bonds (distance) P-C4' energy: -29.684 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -20.030 tors. eta vs tors. theta energy: -43.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -464.376216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.376216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.413994 (E_RNA) where: Base-Base interactions energy: -320.287 where: short stacking energy: -141.432 Base-Backbone interact. energy: -0.033 local terms energy: -144.094417 where: bonds (distance) C4'-P energy: -23.790 bonds (distance) P-C4' energy: -29.120 flat angles C4'-P-C4' energy: -31.901 flat angles P-C4'-P energy: -17.212 tors. eta vs tors. theta energy: -42.071 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: 254 Temperature: 1.100000 Total energy: -450.895444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.895444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.940804 (E_RNA) where: Base-Base interactions energy: -308.976 where: short stacking energy: -136.442 Base-Backbone interact. energy: -0.022 local terms energy: -141.942956 where: bonds (distance) C4'-P energy: -21.567 bonds (distance) P-C4' energy: -29.850 flat angles C4'-P-C4' energy: -29.175 flat angles P-C4'-P energy: -19.096 tors. eta vs tors. theta energy: -42.256 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -427.797540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.797540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.835803 (E_RNA) where: Base-Base interactions energy: -294.125 where: short stacking energy: -136.410 Base-Backbone interact. energy: -0.995 local terms energy: -132.715642 where: bonds (distance) C4'-P energy: -24.329 bonds (distance) P-C4' energy: -23.567 flat angles C4'-P-C4' energy: -27.481 flat angles P-C4'-P energy: -15.091 tors. eta vs tors. theta energy: -42.247 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: 254 Temperature: 1.200000 Total energy: -392.848377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.848377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.975843 (E_RNA) where: Base-Base interactions energy: -264.245 where: short stacking energy: -122.511 Base-Backbone interact. energy: 2.314 local terms energy: -131.044857 where: bonds (distance) C4'-P energy: -24.573 bonds (distance) P-C4' energy: -25.560 flat angles C4'-P-C4' energy: -28.874 flat angles P-C4'-P energy: -19.950 tors. eta vs tors. theta energy: -32.089 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: 254 Temperature: 1.250000 Total energy: -339.147568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.147568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.227600 (E_RNA) where: Base-Base interactions energy: -225.952 where: short stacking energy: -105.879 Base-Backbone interact. energy: -0.388 local terms energy: -112.888332 where: bonds (distance) C4'-P energy: -23.115 bonds (distance) P-C4' energy: -27.593 flat angles C4'-P-C4' energy: -17.719 flat angles P-C4'-P energy: -17.529 tors. eta vs tors. theta energy: -26.932 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: 2 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -329.979301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.979301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.185943 (E_RNA) where: Base-Base interactions energy: -211.738 where: short stacking energy: -94.603 Base-Backbone interact. energy: -0.112 local terms energy: -118.335904 where: bonds (distance) C4'-P energy: -21.833 bonds (distance) P-C4' energy: -28.645 flat angles C4'-P-C4' energy: -30.374 flat angles P-C4'-P energy: -13.733 tors. eta vs tors. theta energy: -23.751 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: 10, replica: 1 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -325.484746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.484746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.726803 (E_RNA) where: Base-Base interactions energy: -223.799 where: short stacking energy: -103.868 Base-Backbone interact. energy: 0.293 local terms energy: -102.220834 where: bonds (distance) C4'-P energy: -23.468 bonds (distance) P-C4' energy: -21.213 flat angles C4'-P-C4' energy: -21.707 flat angles P-C4'-P energy: -15.845 tors. eta vs tors. theta energy: -19.988 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: 6 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -492.253800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.253800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.338569 (E_RNA) where: Base-Base interactions energy: -341.797 where: short stacking energy: -151.006 Base-Backbone interact. energy: 0.296 local terms energy: -150.837600 where: bonds (distance) C4'-P energy: -26.292 bonds (distance) P-C4' energy: -24.871 flat angles C4'-P-C4' energy: -30.419 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -47.444 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -488.342177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.342177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.603258 (E_RNA) where: Base-Base interactions energy: -335.243 where: short stacking energy: -152.235 Base-Backbone interact. energy: -0.006 local terms energy: -153.354123 where: bonds (distance) C4'-P energy: -26.694 bonds (distance) P-C4' energy: -22.825 flat angles C4'-P-C4' energy: -32.387 flat angles P-C4'-P energy: -24.295 tors. eta vs tors. theta energy: -47.153 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -474.173748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.173748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.240049 (E_RNA) where: Base-Base interactions energy: -323.466 where: short stacking energy: -152.732 Base-Backbone interact. energy: -0.123 local terms energy: -150.650618 where: bonds (distance) C4'-P energy: -21.055 bonds (distance) P-C4' energy: -30.128 flat angles C4'-P-C4' energy: -31.122 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: -47.678 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: 255 Temperature: 1.050000 Total energy: -459.320274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.320274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.563652 (E_RNA) where: Base-Base interactions energy: -312.787 where: short stacking energy: -141.643 Base-Backbone interact. energy: -0.212 local terms energy: -146.564431 where: bonds (distance) C4'-P energy: -26.926 bonds (distance) P-C4' energy: -24.424 flat angles C4'-P-C4' energy: -32.017 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -42.245 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: 7 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -452.978429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.978429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.203336 (E_RNA) where: Base-Base interactions energy: -307.195 where: short stacking energy: -142.747 Base-Backbone interact. energy: 0.208 local terms energy: -146.215964 where: bonds (distance) C4'-P energy: -26.000 bonds (distance) P-C4' energy: -23.653 flat angles C4'-P-C4' energy: -29.431 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -45.625 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -378.908634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.908634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.339507 (E_RNA) where: Base-Base interactions energy: -256.267 where: short stacking energy: -110.344 Base-Backbone interact. energy: -0.287 local terms energy: -122.785711 where: bonds (distance) C4'-P energy: -20.332 bonds (distance) P-C4' energy: -30.294 flat angles C4'-P-C4' energy: -26.478 flat angles P-C4'-P energy: -18.390 tors. eta vs tors. theta energy: -27.293 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: 7, replica: 10 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -322.247102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.247102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.054371 (E_RNA) where: Base-Base interactions energy: -219.809 where: short stacking energy: -114.223 Base-Backbone interact. energy: -0.251 local terms energy: -102.993959 where: bonds (distance) C4'-P energy: -19.858 bonds (distance) P-C4' energy: -16.572 flat angles C4'-P-C4' energy: -28.111 flat angles P-C4'-P energy: -14.160 tors. eta vs tors. theta energy: -24.293 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -358.055642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.055642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.435894 (E_RNA) where: Base-Base interactions energy: -233.567 where: short stacking energy: -111.220 Base-Backbone interact. energy: -0.547 local terms energy: -124.321905 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -21.586 flat angles C4'-P-C4' energy: -28.198 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -28.981 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: 2 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -317.774720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.774720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.296349 (E_RNA) where: Base-Base interactions energy: -202.982 where: short stacking energy: -99.215 Base-Backbone interact. energy: -0.161 local terms energy: -115.154224 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -25.545 flat angles C4'-P-C4' energy: -24.667 flat angles P-C4'-P energy: -12.666 tors. eta vs tors. theta energy: -29.313 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: 10, replica: 1 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -310.457176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.457176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.468095 (E_RNA) where: Base-Base interactions energy: -209.349 where: short stacking energy: -92.535 Base-Backbone interact. energy: -0.022 local terms energy: -101.097114 where: bonds (distance) C4'-P energy: -21.020 bonds (distance) P-C4' energy: -26.516 flat angles C4'-P-C4' energy: -20.804 flat angles P-C4'-P energy: -14.459 tors. eta vs tors. theta energy: -18.298 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -491.185583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.185583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.226982 (E_RNA) where: Base-Base interactions energy: -328.634 where: short stacking energy: -152.275 Base-Backbone interact. energy: -0.002 local terms energy: -162.590572 where: bonds (distance) C4'-P energy: -29.415 bonds (distance) P-C4' energy: -29.834 flat angles C4'-P-C4' energy: -32.148 flat angles P-C4'-P energy: -25.077 tors. eta vs tors. theta energy: -46.116 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: 256 Temperature: 0.950000 Total energy: -481.380897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.380897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.427385 (E_RNA) where: Base-Base interactions energy: -335.792 where: short stacking energy: -151.537 Base-Backbone interact. energy: -0.081 local terms energy: -145.554401 where: bonds (distance) C4'-P energy: -22.135 bonds (distance) P-C4' energy: -26.198 flat angles C4'-P-C4' energy: -27.413 flat angles P-C4'-P energy: -24.457 tors. eta vs tors. theta energy: -45.352 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: 4 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -475.105002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.105002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.194735 (E_RNA) where: Base-Base interactions energy: -324.733 where: short stacking energy: -153.049 Base-Backbone interact. energy: -0.025 local terms energy: -150.436271 where: bonds (distance) C4'-P energy: -31.733 bonds (distance) P-C4' energy: -28.362 flat angles C4'-P-C4' energy: -28.097 flat angles P-C4'-P energy: -18.592 tors. eta vs tors. theta energy: -43.653 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: 9 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -473.880814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.880814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.891555 (E_RNA) where: Base-Base interactions energy: -326.454 where: short stacking energy: -149.872 Base-Backbone interact. energy: -0.033 local terms energy: -147.404689 where: bonds (distance) C4'-P energy: -25.172 bonds (distance) P-C4' energy: -23.302 flat angles C4'-P-C4' energy: -33.826 flat angles P-C4'-P energy: -19.825 tors. eta vs tors. theta energy: -45.279 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -452.496148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.496148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.579871 (E_RNA) where: Base-Base interactions energy: -315.467 where: short stacking energy: -149.216 Base-Backbone interact. energy: -0.048 local terms energy: -137.065267 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -23.913 flat angles C4'-P-C4' energy: -27.818 flat angles P-C4'-P energy: -20.281 tors. eta vs tors. theta energy: -41.195 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: 3 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -397.505090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.505090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.604120 (E_RNA) where: Base-Base interactions energy: -277.728 where: short stacking energy: -122.927 Base-Backbone interact. energy: -0.730 local terms energy: -119.145438 where: bonds (distance) C4'-P energy: -19.792 bonds (distance) P-C4' energy: -29.262 flat angles C4'-P-C4' energy: -25.549 flat angles P-C4'-P energy: -10.587 tors. eta vs tors. theta energy: -33.956 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: 256 Temperature: 1.200000 Total energy: -405.644189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.644189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.838242 (E_RNA) where: Base-Base interactions energy: -274.697 where: short stacking energy: -131.468 Base-Backbone interact. energy: -0.166 local terms energy: -130.975254 where: bonds (distance) C4'-P energy: -28.046 bonds (distance) P-C4' energy: -23.433 flat angles C4'-P-C4' energy: -24.343 flat angles P-C4'-P energy: -14.840 tors. eta vs tors. theta energy: -40.313 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: 10 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -342.601325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.601325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.649687 (E_RNA) where: Base-Base interactions energy: -222.657 where: short stacking energy: -107.988 Base-Backbone interact. energy: -0.594 local terms energy: -119.399340 where: bonds (distance) C4'-P energy: -19.885 bonds (distance) P-C4' energy: -26.821 flat angles C4'-P-C4' energy: -25.908 flat angles P-C4'-P energy: -16.664 tors. eta vs tors. theta energy: -30.121 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: 1 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -300.672349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.672349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.157439 (E_RNA) where: Base-Base interactions energy: -195.443 where: short stacking energy: -86.089 Base-Backbone interact. energy: 2.783 local terms energy: -108.497470 where: bonds (distance) C4'-P energy: -17.115 bonds (distance) P-C4' energy: -27.891 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -15.464 tors. eta vs tors. theta energy: -16.509 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: 10, replica: 2 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -336.381351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.381351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.662041 (E_RNA) where: Base-Base interactions energy: -231.549 where: short stacking energy: -98.999 Base-Backbone interact. energy: -0.213 local terms energy: -104.899816 where: bonds (distance) C4'-P energy: -17.850 bonds (distance) P-C4' energy: -19.257 flat angles C4'-P-C4' energy: -26.122 flat angles P-C4'-P energy: -16.786 tors. eta vs tors. theta energy: -24.884 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: 6 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -483.669900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.669900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.762030 (E_RNA) where: Base-Base interactions energy: -333.623 where: short stacking energy: -155.885 Base-Backbone interact. energy: -0.042 local terms energy: -150.096656 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -28.973 flat angles C4'-P-C4' energy: -32.122 flat angles P-C4'-P energy: -22.512 tors. eta vs tors. theta energy: -42.516 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: 5 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -485.023332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.023332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.098385 (E_RNA) where: Base-Base interactions energy: -333.227 where: short stacking energy: -153.395 Base-Backbone interact. energy: -0.363 local terms energy: -151.508649 where: bonds (distance) C4'-P energy: -28.104 bonds (distance) P-C4' energy: -26.338 flat angles C4'-P-C4' energy: -33.483 flat angles P-C4'-P energy: -18.907 tors. eta vs tors. theta energy: -44.676 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: 4 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -466.247286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.247286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.315982 (E_RNA) where: Base-Base interactions energy: -323.301 where: short stacking energy: -149.927 Base-Backbone interact. energy: -0.056 local terms energy: -142.958807 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -25.595 flat angles C4'-P-C4' energy: -29.216 flat angles P-C4'-P energy: -19.028 tors. eta vs tors. theta energy: -43.920 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: 7 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -461.497096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.497096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.556360 (E_RNA) where: Base-Base interactions energy: -317.431 where: short stacking energy: -146.634 Base-Backbone interact. energy: -0.090 local terms energy: -144.035585 where: bonds (distance) C4'-P energy: -22.545 bonds (distance) P-C4' energy: -28.242 flat angles C4'-P-C4' energy: -31.337 flat angles P-C4'-P energy: -16.916 tors. eta vs tors. theta energy: -44.994 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: 9 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -430.062800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.062800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.179488 (E_RNA) where: Base-Base interactions energy: -289.759 where: short stacking energy: -130.211 Base-Backbone interact. energy: -0.081 local terms energy: -140.339339 where: bonds (distance) C4'-P energy: -25.670 bonds (distance) P-C4' energy: -25.356 flat angles C4'-P-C4' energy: -27.251 flat angles P-C4'-P energy: -21.119 tors. eta vs tors. theta energy: -40.943 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: 8 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -404.605911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.605911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.724430 (E_RNA) where: Base-Base interactions energy: -269.880 where: short stacking energy: -130.473 Base-Backbone interact. energy: 0.262 local terms energy: -135.106105 where: bonds (distance) C4'-P energy: -29.674 bonds (distance) P-C4' energy: -26.757 flat angles C4'-P-C4' energy: -25.761 flat angles P-C4'-P energy: -19.426 tors. eta vs tors. theta energy: -33.487 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -405.023963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.023963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.205161 (E_RNA) where: Base-Base interactions energy: -273.023 where: short stacking energy: -125.651 Base-Backbone interact. energy: -0.003 local terms energy: -132.179742 where: bonds (distance) C4'-P energy: -23.984 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -29.136 flat angles P-C4'-P energy: -16.730 tors. eta vs tors. theta energy: -35.848 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: 10 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -357.457908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.457908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.545967 (E_RNA) where: Base-Base interactions energy: -244.050 where: short stacking energy: -109.799 Base-Backbone interact. energy: -0.192 local terms energy: -113.303994 where: bonds (distance) C4'-P energy: -21.468 bonds (distance) P-C4' energy: -26.809 flat angles C4'-P-C4' energy: -21.344 flat angles P-C4'-P energy: -15.691 tors. eta vs tors. theta energy: -27.992 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -299.042135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.042135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.103999 (E_RNA) where: Base-Base interactions energy: -195.523 where: short stacking energy: -83.823 Base-Backbone interact. energy: -0.632 local terms energy: -102.948886 where: bonds (distance) C4'-P energy: -25.757 bonds (distance) P-C4' energy: -21.936 flat angles C4'-P-C4' energy: -22.538 flat angles P-C4'-P energy: -15.491 tors. eta vs tors. theta energy: -17.227 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -315.560493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.560493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.644201 (E_RNA) where: Base-Base interactions energy: -214.525 where: short stacking energy: -96.329 Base-Backbone interact. energy: 3.128 local terms energy: -104.246966 where: bonds (distance) C4'-P energy: -18.964 bonds (distance) P-C4' energy: -20.967 flat angles C4'-P-C4' energy: -24.031 flat angles P-C4'-P energy: -19.111 tors. eta vs tors. theta energy: -21.175 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -490.841637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.841637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.867660 (E_RNA) where: Base-Base interactions energy: -344.452 where: short stacking energy: -154.838 Base-Backbone interact. energy: -0.008 local terms energy: -146.406988 where: bonds (distance) C4'-P energy: -27.939 bonds (distance) P-C4' energy: -25.963 flat angles C4'-P-C4' energy: -25.370 flat angles P-C4'-P energy: -19.740 tors. eta vs tors. theta energy: -47.394 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -480.157267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.157267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.216868 (E_RNA) where: Base-Base interactions energy: -328.859 where: short stacking energy: -158.076 Base-Backbone interact. energy: -0.053 local terms energy: -151.304955 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -27.963 flat angles C4'-P-C4' energy: -29.867 flat angles P-C4'-P energy: -26.071 tors. eta vs tors. theta energy: -44.345 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -477.392022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.392022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.592042 (E_RNA) where: Base-Base interactions energy: -325.028 where: short stacking energy: -142.841 Base-Backbone interact. energy: -0.001 local terms energy: -152.562586 where: bonds (distance) C4'-P energy: -28.315 bonds (distance) P-C4' energy: -24.989 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: -44.626 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -461.977629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.977629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.991175 (E_RNA) where: Base-Base interactions energy: -310.242 where: short stacking energy: -140.245 Base-Backbone interact. energy: -0.395 local terms energy: -151.354393 where: bonds (distance) C4'-P energy: -31.300 bonds (distance) P-C4' energy: -20.923 flat angles C4'-P-C4' energy: -32.919 flat angles P-C4'-P energy: -23.720 tors. eta vs tors. theta energy: -42.492 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: 9 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -413.478271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.478271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.511185 (E_RNA) where: Base-Base interactions energy: -283.242 where: short stacking energy: -124.036 Base-Backbone interact. energy: -1.247 local terms energy: -129.021891 where: bonds (distance) C4'-P energy: -18.322 bonds (distance) P-C4' energy: -24.887 flat angles C4'-P-C4' energy: -31.897 flat angles P-C4'-P energy: -20.655 tors. eta vs tors. theta energy: -33.261 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -424.256148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.256148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.334281 (E_RNA) where: Base-Base interactions energy: -276.671 where: short stacking energy: -137.405 Base-Backbone interact. energy: -0.763 local terms energy: -146.900793 where: bonds (distance) C4'-P energy: -29.668 bonds (distance) P-C4' energy: -26.972 flat angles C4'-P-C4' energy: -32.869 flat angles P-C4'-P energy: -16.061 tors. eta vs tors. theta energy: -41.331 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: 3 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -385.603960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.603960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.609533 (E_RNA) where: Base-Base interactions energy: -259.738 where: short stacking energy: -123.886 Base-Backbone interact. energy: -0.111 local terms energy: -125.761147 where: bonds (distance) C4'-P energy: -25.620 bonds (distance) P-C4' energy: -17.624 flat angles C4'-P-C4' energy: -31.366 flat angles P-C4'-P energy: -18.861 tors. eta vs tors. theta energy: -32.290 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: 8, replica: 10 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -350.089084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.089084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.092725 (E_RNA) where: Base-Base interactions energy: -231.928 where: short stacking energy: -107.055 Base-Backbone interact. energy: -0.666 local terms energy: -117.499031 where: bonds (distance) C4'-P energy: -24.539 bonds (distance) P-C4' energy: -22.921 flat angles C4'-P-C4' energy: -28.632 flat angles P-C4'-P energy: -18.070 tors. eta vs tors. theta energy: -23.337 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -342.119498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.119498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.237470 (E_RNA) where: Base-Base interactions energy: -237.175 where: short stacking energy: -110.167 Base-Backbone interact. energy: -0.422 local terms energy: -104.640384 where: bonds (distance) C4'-P energy: -22.648 bonds (distance) P-C4' energy: -22.697 flat angles C4'-P-C4' energy: -20.752 flat angles P-C4'-P energy: -11.906 tors. eta vs tors. theta energy: -26.637 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: 1 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -330.228467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.228467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.471349 (E_RNA) where: Base-Base interactions energy: -228.375 where: short stacking energy: -104.969 Base-Backbone interact. energy: 0.236 local terms energy: -102.332785 where: bonds (distance) C4'-P energy: -17.878 bonds (distance) P-C4' energy: -17.343 flat angles C4'-P-C4' energy: -23.645 flat angles P-C4'-P energy: -19.020 tors. eta vs tors. theta energy: -24.446 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -506.731478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.731478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.833296 (E_RNA) where: Base-Base interactions energy: -346.452 where: short stacking energy: -164.169 Base-Backbone interact. energy: -0.025 local terms energy: -160.356213 where: bonds (distance) C4'-P energy: -27.722 bonds (distance) P-C4' energy: -31.957 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -22.446 tors. eta vs tors. theta energy: -47.528 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: 7 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -475.076597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.076597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.215619 (E_RNA) where: Base-Base interactions energy: -330.966 where: short stacking energy: -152.987 Base-Backbone interact. energy: 2.515 local terms energy: -146.764931 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -27.651 flat angles C4'-P-C4' energy: -32.770 flat angles P-C4'-P energy: -18.510 tors. eta vs tors. theta energy: -43.199 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -478.296497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.296497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.403460 (E_RNA) where: Base-Base interactions energy: -328.041 where: short stacking energy: -154.260 Base-Backbone interact. energy: -0.622 local terms energy: -149.740404 where: bonds (distance) C4'-P energy: -28.230 bonds (distance) P-C4' energy: -25.171 flat angles C4'-P-C4' energy: -28.265 flat angles P-C4'-P energy: -21.302 tors. eta vs tors. theta energy: -46.773 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: 4 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -462.220502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.220502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.244294 (E_RNA) where: Base-Base interactions energy: -314.899 where: short stacking energy: -141.885 Base-Backbone interact. energy: -0.145 local terms energy: -147.200634 where: bonds (distance) C4'-P energy: -23.683 bonds (distance) P-C4' energy: -31.338 flat angles C4'-P-C4' energy: -32.700 flat angles P-C4'-P energy: -19.564 tors. eta vs tors. theta energy: -39.917 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: 9 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -408.656779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.656779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.748520 (E_RNA) where: Base-Base interactions energy: -273.008 where: short stacking energy: -129.292 Base-Backbone interact. energy: -0.563 local terms energy: -135.177901 where: bonds (distance) C4'-P energy: -24.150 bonds (distance) P-C4' energy: -26.041 flat angles C4'-P-C4' energy: -27.097 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -36.601 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: 8 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -409.494818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.494818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.528543 (E_RNA) where: Base-Base interactions energy: -276.862 where: short stacking energy: -120.217 Base-Backbone interact. energy: -0.345 local terms energy: -132.321832 where: bonds (distance) C4'-P energy: -24.026 bonds (distance) P-C4' energy: -27.352 flat angles C4'-P-C4' energy: -24.128 flat angles P-C4'-P energy: -16.045 tors. eta vs tors. theta energy: -40.772 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -387.010670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.010670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.078271 (E_RNA) where: Base-Base interactions energy: -263.717 where: short stacking energy: -117.893 Base-Backbone interact. energy: -0.555 local terms energy: -122.806194 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -25.732 flat angles C4'-P-C4' energy: -27.317 flat angles P-C4'-P energy: -13.807 tors. eta vs tors. theta energy: -29.285 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: 259 Temperature: 1.250000 Total energy: -351.463816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.463816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.629853 (E_RNA) where: Base-Base interactions energy: -246.648 where: short stacking energy: -99.128 Base-Backbone interact. energy: -0.147 local terms energy: -104.835003 where: bonds (distance) C4'-P energy: -17.474 bonds (distance) P-C4' energy: -16.091 flat angles C4'-P-C4' energy: -26.805 flat angles P-C4'-P energy: -21.850 tors. eta vs tors. theta energy: -22.614 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -330.904250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.904250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.147848 (E_RNA) where: Base-Base interactions energy: -223.654 where: short stacking energy: -106.871 Base-Backbone interact. energy: -0.102 local terms energy: -107.392630 where: bonds (distance) C4'-P energy: -22.300 bonds (distance) P-C4' energy: -25.927 flat angles C4'-P-C4' energy: -21.827 flat angles P-C4'-P energy: -13.540 tors. eta vs tors. theta energy: -23.799 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -331.109039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.109039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.189118 (E_RNA) where: Base-Base interactions energy: -222.108 where: short stacking energy: -104.370 Base-Backbone interact. energy: 0.307 local terms energy: -109.387919 where: bonds (distance) C4'-P energy: -22.539 bonds (distance) P-C4' energy: -23.323 flat angles C4'-P-C4' energy: -22.685 flat angles P-C4'-P energy: -11.625 tors. eta vs tors. theta energy: -29.216 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: 7 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -488.312226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.312226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.348030 (E_RNA) where: Base-Base interactions energy: -334.905 where: short stacking energy: -154.731 Base-Backbone interact. energy: -0.738 local terms energy: -152.704849 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -23.361 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -25.696 tors. eta vs tors. theta energy: -46.216 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: 260 Temperature: 0.950000 Total energy: -487.673860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.673860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.726862 (E_RNA) where: Base-Base interactions energy: -334.764 where: short stacking energy: -147.659 Base-Backbone interact. energy: -0.065 local terms energy: -152.897441 where: bonds (distance) C4'-P energy: -23.389 bonds (distance) P-C4' energy: -27.165 flat angles C4'-P-C4' energy: -35.089 flat angles P-C4'-P energy: -22.343 tors. eta vs tors. theta energy: -44.912 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: 6 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -471.316761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.316761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.344778 (E_RNA) where: Base-Base interactions energy: -326.684 where: short stacking energy: -150.873 Base-Backbone interact. energy: -0.123 local terms energy: -144.537184 where: bonds (distance) C4'-P energy: -27.413 bonds (distance) P-C4' energy: -25.201 flat angles C4'-P-C4' energy: -28.726 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: -43.127 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: 4 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -475.951047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.951047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.022908 (E_RNA) where: Base-Base interactions energy: -322.295 where: short stacking energy: -149.093 Base-Backbone interact. energy: -0.347 local terms energy: -153.380635 where: bonds (distance) C4'-P energy: -22.167 bonds (distance) P-C4' energy: -30.752 flat angles C4'-P-C4' energy: -33.482 flat angles P-C4'-P energy: -22.412 tors. eta vs tors. theta energy: -44.567 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -440.229942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.229942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.277395 (E_RNA) where: Base-Base interactions energy: -314.624 where: short stacking energy: -139.025 Base-Backbone interact. energy: 0.660 local terms energy: -126.313986 where: bonds (distance) C4'-P energy: -22.225 bonds (distance) P-C4' energy: -28.140 flat angles C4'-P-C4' energy: -25.649 flat angles P-C4'-P energy: -15.905 tors. eta vs tors. theta energy: -34.396 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: 9 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -404.633398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.633398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.779723 (E_RNA) where: Base-Base interactions energy: -265.212 where: short stacking energy: -126.996 Base-Backbone interact. energy: -0.111 local terms energy: -139.456626 where: bonds (distance) C4'-P energy: -23.393 bonds (distance) P-C4' energy: -26.483 flat angles C4'-P-C4' energy: -29.743 flat angles P-C4'-P energy: -22.031 tors. eta vs tors. theta energy: -37.808 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -384.769844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.769844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.436226 (E_RNA) where: Base-Base interactions energy: -268.659 where: short stacking energy: -110.853 Base-Backbone interact. energy: -1.174 local terms energy: -115.602881 where: bonds (distance) C4'-P energy: -16.193 bonds (distance) P-C4' energy: -25.429 flat angles C4'-P-C4' energy: -23.452 flat angles P-C4'-P energy: -15.861 tors. eta vs tors. theta energy: -34.667 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -322.847836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.847836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.040837 (E_RNA) where: Base-Base interactions energy: -218.695 where: short stacking energy: -100.962 Base-Backbone interact. energy: -0.876 local terms energy: -103.468907 where: bonds (distance) C4'-P energy: -15.938 bonds (distance) P-C4' energy: -21.310 flat angles C4'-P-C4' energy: -31.702 flat angles P-C4'-P energy: -15.820 tors. eta vs tors. theta energy: -18.698 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -317.742608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.742608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.803181 (E_RNA) where: Base-Base interactions energy: -206.820 where: short stacking energy: -92.170 Base-Backbone interact. energy: -0.889 local terms energy: -110.095001 where: bonds (distance) C4'-P energy: -20.375 bonds (distance) P-C4' energy: -24.746 flat angles C4'-P-C4' energy: -26.059 flat angles P-C4'-P energy: -22.599 tors. eta vs tors. theta energy: -16.316 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: 2 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -327.542571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.542571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.680352 (E_RNA) where: Base-Base interactions energy: -214.728 where: short stacking energy: -94.378 Base-Backbone interact. energy: -1.125 local terms energy: -111.828203 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -23.258 flat angles C4'-P-C4' energy: -28.444 flat angles P-C4'-P energy: -14.245 tors. eta vs tors. theta energy: -22.293 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: 261 Temperature: 0.900000 Total energy: -498.363782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.363782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.547121 (E_RNA) where: Base-Base interactions energy: -341.492 where: short stacking energy: -153.043 Base-Backbone interact. energy: -0.316 local terms energy: -156.738846 where: bonds (distance) C4'-P energy: -25.449 bonds (distance) P-C4' energy: -28.305 flat angles C4'-P-C4' energy: -31.553 flat angles P-C4'-P energy: -25.102 tors. eta vs tors. theta energy: -46.330 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: 6 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -484.576363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.576363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.639456 (E_RNA) where: Base-Base interactions energy: -330.415 where: short stacking energy: -147.054 Base-Backbone interact. energy: -0.533 local terms energy: -153.692093 where: bonds (distance) C4'-P energy: -26.117 bonds (distance) P-C4' energy: -25.385 flat angles C4'-P-C4' energy: -32.524 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -46.709 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: 5 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -465.994563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.994563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.994563 (E_RNA) where: Base-Base interactions energy: -321.431 where: short stacking energy: -148.234 Base-Backbone interact. energy: -0.107 local terms energy: -144.456726 where: bonds (distance) C4'-P energy: -24.233 bonds (distance) P-C4' energy: -23.040 flat angles C4'-P-C4' energy: -31.453 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -44.146 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: 4 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -465.882097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.882097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.121296 (E_RNA) where: Base-Base interactions energy: -327.171 where: short stacking energy: -158.003 Base-Backbone interact. energy: -0.030 local terms energy: -138.920480 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -22.698 flat angles C4'-P-C4' energy: -26.169 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -43.201 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -451.188941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.188941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.346749 (E_RNA) where: Base-Base interactions energy: -311.421 where: short stacking energy: -148.634 Base-Backbone interact. energy: -0.593 local terms energy: -139.332500 where: bonds (distance) C4'-P energy: -22.280 bonds (distance) P-C4' energy: -26.305 flat angles C4'-P-C4' energy: -29.753 flat angles P-C4'-P energy: -18.536 tors. eta vs tors. theta energy: -42.459 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -406.446534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.446534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.589318 (E_RNA) where: Base-Base interactions energy: -277.801 where: short stacking energy: -127.435 Base-Backbone interact. energy: -1.438 local terms energy: -127.349883 where: bonds (distance) C4'-P energy: -25.160 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -25.305 flat angles P-C4'-P energy: -12.525 tors. eta vs tors. theta energy: -35.901 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: 3 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -381.817626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.817626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.887507 (E_RNA) where: Base-Base interactions energy: -256.175 where: short stacking energy: -103.037 Base-Backbone interact. energy: -0.298 local terms energy: -125.414103 where: bonds (distance) C4'-P energy: -24.709 bonds (distance) P-C4' energy: -25.492 flat angles C4'-P-C4' energy: -26.021 flat angles P-C4'-P energy: -23.266 tors. eta vs tors. theta energy: -25.927 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -341.885984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.885984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.129751 (E_RNA) where: Base-Base interactions energy: -219.995 where: short stacking energy: -105.566 Base-Backbone interact. energy: -1.557 local terms energy: -120.578021 where: bonds (distance) C4'-P energy: -30.380 bonds (distance) P-C4' energy: -25.072 flat angles C4'-P-C4' energy: -25.106 flat angles P-C4'-P energy: -15.422 tors. eta vs tors. theta energy: -24.598 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -289.038926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.038926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.233073 (E_RNA) where: Base-Base interactions energy: -186.769 where: short stacking energy: -92.558 Base-Backbone interact. energy: -0.067 local terms energy: -102.397710 where: bonds (distance) C4'-P energy: -20.586 bonds (distance) P-C4' energy: -25.023 flat angles C4'-P-C4' energy: -22.318 flat angles P-C4'-P energy: -8.372 tors. eta vs tors. theta energy: -26.099 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: 10, replica: 2 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -325.059498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.059498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.063321 (E_RNA) where: Base-Base interactions energy: -207.596 where: short stacking energy: -84.407 Base-Backbone interact. energy: -0.667 local terms energy: -116.800451 where: bonds (distance) C4'-P energy: -26.814 bonds (distance) P-C4' energy: -24.269 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -14.506 tors. eta vs tors. theta energy: -20.660 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -488.595832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.595832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.616569 (E_RNA) where: Base-Base interactions energy: -327.030 where: short stacking energy: -150.162 Base-Backbone interact. energy: -0.037 local terms energy: -161.549410 where: bonds (distance) C4'-P energy: -30.203 bonds (distance) P-C4' energy: -33.026 flat angles C4'-P-C4' energy: -31.342 flat angles P-C4'-P energy: -19.332 tors. eta vs tors. theta energy: -47.647 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: 7 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -484.190983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.190983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.270464 (E_RNA) where: Base-Base interactions energy: -329.416 where: short stacking energy: -162.737 Base-Backbone interact. energy: -0.122 local terms energy: -154.732287 where: bonds (distance) C4'-P energy: -28.479 bonds (distance) P-C4' energy: -29.852 flat angles C4'-P-C4' energy: -28.869 flat angles P-C4'-P energy: -22.567 tors. eta vs tors. theta energy: -44.966 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: 3, replica: 4 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -483.660767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.660767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.735359 (E_RNA) where: Base-Base interactions energy: -328.767 where: short stacking energy: -149.299 Base-Backbone interact. energy: 0.167 local terms energy: -155.135484 where: bonds (distance) C4'-P energy: -28.646 bonds (distance) P-C4' energy: -24.704 flat angles C4'-P-C4' energy: -30.693 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: -47.026 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: 262 Temperature: 1.050000 Total energy: -464.081382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.081382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.186597 (E_RNA) where: Base-Base interactions energy: -316.830 where: short stacking energy: -143.900 Base-Backbone interact. energy: -0.156 local terms energy: -147.200161 where: bonds (distance) C4'-P energy: -24.242 bonds (distance) P-C4' energy: -31.359 flat angles C4'-P-C4' energy: -28.869 flat angles P-C4'-P energy: -19.555 tors. eta vs tors. theta energy: -43.175 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -413.313894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.313894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.616768 (E_RNA) where: Base-Base interactions energy: -280.102 where: short stacking energy: -126.509 Base-Backbone interact. energy: -0.075 local terms energy: -133.438914 where: bonds (distance) C4'-P energy: -24.187 bonds (distance) P-C4' energy: -27.373 flat angles C4'-P-C4' energy: -27.667 flat angles P-C4'-P energy: -20.829 tors. eta vs tors. theta energy: -33.383 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: 8 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -400.627481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.627481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.807693 (E_RNA) where: Base-Base interactions energy: -264.051 where: short stacking energy: -124.444 Base-Backbone interact. energy: -0.022 local terms energy: -136.734096 where: bonds (distance) C4'-P energy: -21.651 bonds (distance) P-C4' energy: -30.222 flat angles C4'-P-C4' energy: -32.132 flat angles P-C4'-P energy: -14.743 tors. eta vs tors. theta energy: -37.986 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -367.995800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.995800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.344327 (E_RNA) where: Base-Base interactions energy: -251.536 where: short stacking energy: -107.688 Base-Backbone interact. energy: 0.621 local terms energy: -117.429869 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -26.559 flat angles C4'-P-C4' energy: -23.357 flat angles P-C4'-P energy: -19.542 tors. eta vs tors. theta energy: -23.909 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: 8, replica: 1 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -315.398821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.398821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.620436 (E_RNA) where: Base-Base interactions energy: -203.952 where: short stacking energy: -87.082 Base-Backbone interact. energy: -0.390 local terms energy: -111.277812 where: bonds (distance) C4'-P energy: -20.111 bonds (distance) P-C4' energy: -23.267 flat angles C4'-P-C4' energy: -27.269 flat angles P-C4'-P energy: -20.343 tors. eta vs tors. theta energy: -20.287 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -288.959045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.959045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.289306 (E_RNA) where: Base-Base interactions energy: -184.474 where: short stacking energy: -85.696 Base-Backbone interact. energy: -0.649 local terms energy: -104.166186 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -26.618 flat angles C4'-P-C4' energy: -25.707 flat angles P-C4'-P energy: -13.097 tors. eta vs tors. theta energy: -17.900 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: 10 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -287.593922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.593922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.913182 (E_RNA) where: Base-Base interactions energy: -194.641 where: short stacking energy: -88.238 Base-Backbone interact. energy: 1.497 local terms energy: -94.769482 where: bonds (distance) C4'-P energy: -18.150 bonds (distance) P-C4' energy: -18.413 flat angles C4'-P-C4' energy: -25.271 flat angles P-C4'-P energy: -11.338 tors. eta vs tors. theta energy: -21.598 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: 1, replica: 6 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -491.617540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.617540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.805245 (E_RNA) where: Base-Base interactions energy: -339.769 where: short stacking energy: -157.534 Base-Backbone interact. energy: -0.076 local terms energy: -151.960034 where: bonds (distance) C4'-P energy: -28.006 bonds (distance) P-C4' energy: -31.618 flat angles C4'-P-C4' energy: -26.469 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -44.709 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -483.703255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.703255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.884528 (E_RNA) where: Base-Base interactions energy: -332.372 where: short stacking energy: -163.975 Base-Backbone interact. energy: -0.891 local terms energy: -150.620793 where: bonds (distance) C4'-P energy: -18.860 bonds (distance) P-C4' energy: -27.546 flat angles C4'-P-C4' energy: -31.524 flat angles P-C4'-P energy: -25.478 tors. eta vs tors. theta energy: -47.212 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -466.050381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.050381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.102513 (E_RNA) where: Base-Base interactions energy: -315.655 where: short stacking energy: -153.238 Base-Backbone interact. energy: -0.065 local terms energy: -150.381801 where: bonds (distance) C4'-P energy: -27.095 bonds (distance) P-C4' energy: -27.115 flat angles C4'-P-C4' energy: -28.574 flat angles P-C4'-P energy: -24.860 tors. eta vs tors. theta energy: -42.737 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: 263 Temperature: 1.050000 Total energy: -461.134534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.134534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.143653 (E_RNA) where: Base-Base interactions energy: -311.833 where: short stacking energy: -137.427 Base-Backbone interact. energy: -0.099 local terms energy: -149.211686 where: bonds (distance) C4'-P energy: -21.543 bonds (distance) P-C4' energy: -28.770 flat angles C4'-P-C4' energy: -30.747 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -45.834 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -410.657153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.657153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.760936 (E_RNA) where: Base-Base interactions energy: -282.902 where: short stacking energy: -128.117 Base-Backbone interact. energy: -0.059 local terms energy: -127.800507 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -16.963 flat angles C4'-P-C4' energy: -29.961 flat angles P-C4'-P energy: -20.877 tors. eta vs tors. theta energy: -34.656 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: 8 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -398.660848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.660848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.720711 (E_RNA) where: Base-Base interactions energy: -268.825 where: short stacking energy: -116.866 Base-Backbone interact. energy: -1.109 local terms energy: -128.786724 where: bonds (distance) C4'-P energy: -22.199 bonds (distance) P-C4' energy: -24.959 flat angles C4'-P-C4' energy: -26.916 flat angles P-C4'-P energy: -19.746 tors. eta vs tors. theta energy: -34.967 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: 3 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -373.983390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.983390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.049882 (E_RNA) where: Base-Base interactions energy: -252.915 where: short stacking energy: -119.149 Base-Backbone interact. energy: -0.318 local terms energy: -120.816606 where: bonds (distance) C4'-P energy: -23.509 bonds (distance) P-C4' energy: -15.329 flat angles C4'-P-C4' energy: -29.738 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -29.365 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -316.259760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.259760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.279341 (E_RNA) where: Base-Base interactions energy: -204.050 where: short stacking energy: -90.044 Base-Backbone interact. energy: -0.231 local terms energy: -111.999076 where: bonds (distance) C4'-P energy: -24.837 bonds (distance) P-C4' energy: -19.945 flat angles C4'-P-C4' energy: -23.583 flat angles P-C4'-P energy: -20.502 tors. eta vs tors. theta energy: -23.131 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: 2 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -285.767821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.767821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.835505 (E_RNA) where: Base-Base interactions energy: -181.565 where: short stacking energy: -80.486 Base-Backbone interact. energy: 0.337 local terms energy: -104.608186 where: bonds (distance) C4'-P energy: -23.120 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -24.867 flat angles P-C4'-P energy: -18.798 tors. eta vs tors. theta energy: -12.189 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: 10 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -271.132448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.132448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.156284 (E_RNA) where: Base-Base interactions energy: -172.380 where: short stacking energy: -80.422 Base-Backbone interact. energy: -0.275 local terms energy: -98.501613 where: bonds (distance) C4'-P energy: -20.716 bonds (distance) P-C4' energy: -19.428 flat angles C4'-P-C4' energy: -26.759 flat angles P-C4'-P energy: -16.815 tors. eta vs tors. theta energy: -14.784 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: 7 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -489.415328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.415328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.426926 (E_RNA) where: Base-Base interactions energy: -341.751 where: short stacking energy: -157.385 Base-Backbone interact. energy: -0.023 local terms energy: -147.653531 where: bonds (distance) C4'-P energy: -19.489 bonds (distance) P-C4' energy: -27.187 flat angles C4'-P-C4' energy: -33.148 flat angles P-C4'-P energy: -22.113 tors. eta vs tors. theta energy: -45.715 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: 6 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -486.684905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.684905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.022422 (E_RNA) where: Base-Base interactions energy: -331.425 where: short stacking energy: -156.565 Base-Backbone interact. energy: -0.006 local terms energy: -155.591149 where: bonds (distance) C4'-P energy: -23.397 bonds (distance) P-C4' energy: -29.629 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -27.000 tors. eta vs tors. theta energy: -44.235 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: 3, replica: 4 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -478.468054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.468054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.571974 (E_RNA) where: Base-Base interactions energy: -331.666 where: short stacking energy: -149.200 Base-Backbone interact. energy: -0.274 local terms energy: -146.632178 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -26.531 flat angles C4'-P-C4' energy: -30.458 flat angles P-C4'-P energy: -22.439 tors. eta vs tors. theta energy: -44.671 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: 5 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -473.127162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.127162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.223582 (E_RNA) where: Base-Base interactions energy: -322.461 where: short stacking energy: -151.284 Base-Backbone interact. energy: -0.013 local terms energy: -150.750029 where: bonds (distance) C4'-P energy: -23.964 bonds (distance) P-C4' energy: -29.739 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -20.686 tors. eta vs tors. theta energy: -44.584 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -413.371934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.371934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.371934 (E_RNA) where: Base-Base interactions energy: -266.397 where: short stacking energy: -124.063 Base-Backbone interact. energy: -1.271 local terms energy: -145.704329 where: bonds (distance) C4'-P energy: -27.420 bonds (distance) P-C4' energy: -26.392 flat angles C4'-P-C4' energy: -27.660 flat angles P-C4'-P energy: -26.534 tors. eta vs tors. theta energy: -37.698 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: 6, replica: 8 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -399.213258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.213258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.249482 (E_RNA) where: Base-Base interactions energy: -278.483 where: short stacking energy: -128.354 Base-Backbone interact. energy: -0.365 local terms energy: -120.400723 where: bonds (distance) C4'-P energy: -19.109 bonds (distance) P-C4' energy: -25.718 flat angles C4'-P-C4' energy: -26.728 flat angles P-C4'-P energy: -16.665 tors. eta vs tors. theta energy: -32.180 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -383.031615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.031615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.074384 (E_RNA) where: Base-Base interactions energy: -265.980 where: short stacking energy: -109.846 Base-Backbone interact. energy: -0.149 local terms energy: -116.945287 where: bonds (distance) C4'-P energy: -20.905 bonds (distance) P-C4' energy: -26.594 flat angles C4'-P-C4' energy: -24.743 flat angles P-C4'-P energy: -16.930 tors. eta vs tors. theta energy: -27.774 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: 1 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -336.259872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.259872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.343682 (E_RNA) where: Base-Base interactions energy: -221.252 where: short stacking energy: -97.303 Base-Backbone interact. energy: -0.002 local terms energy: -115.089343 where: bonds (distance) C4'-P energy: -24.408 bonds (distance) P-C4' energy: -23.761 flat angles C4'-P-C4' energy: -29.381 flat angles P-C4'-P energy: -11.411 tors. eta vs tors. theta energy: -26.128 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -280.704773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.704773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.806766 (E_RNA) where: Base-Base interactions energy: -185.153 where: short stacking energy: -83.506 Base-Backbone interact. energy: -0.237 local terms energy: -95.416680 where: bonds (distance) C4'-P energy: -12.848 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -25.697 flat angles P-C4'-P energy: -11.511 tors. eta vs tors. theta energy: -19.289 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: 264 Temperature: 1.350000 Total energy: -271.340247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.340247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.359266 (E_RNA) where: Base-Base interactions energy: -178.463 where: short stacking energy: -74.724 Base-Backbone interact. energy: -0.193 local terms energy: -92.703254 where: bonds (distance) C4'-P energy: -20.632 bonds (distance) P-C4' energy: -23.899 flat angles C4'-P-C4' energy: -20.971 flat angles P-C4'-P energy: -12.263 tors. eta vs tors. theta energy: -14.938 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -495.872588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.872588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.934191 (E_RNA) where: Base-Base interactions energy: -342.305 where: short stacking energy: -158.473 Base-Backbone interact. energy: 0.528 local terms energy: -154.156962 where: bonds (distance) C4'-P energy: -28.266 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -45.924 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -483.720205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.720205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.822003 (E_RNA) where: Base-Base interactions energy: -331.586 where: short stacking energy: -152.954 Base-Backbone interact. energy: -0.012 local terms energy: -152.224563 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -29.264 flat angles C4'-P-C4' energy: -29.098 flat angles P-C4'-P energy: -23.310 tors. eta vs tors. theta energy: -44.649 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: 6 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -478.948839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.948839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.069632 (E_RNA) where: Base-Base interactions energy: -328.371 where: short stacking energy: -153.363 Base-Backbone interact. energy: -0.009 local terms energy: -150.688911 where: bonds (distance) C4'-P energy: -25.972 bonds (distance) P-C4' energy: -23.122 flat angles C4'-P-C4' energy: -29.721 flat angles P-C4'-P energy: -24.717 tors. eta vs tors. theta energy: -47.158 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: 5 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -463.471355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.471355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.569192 (E_RNA) where: Base-Base interactions energy: -322.125 where: short stacking energy: -149.112 Base-Backbone interact. energy: -0.212 local terms energy: -141.232923 where: bonds (distance) C4'-P energy: -25.666 bonds (distance) P-C4' energy: -27.039 flat angles C4'-P-C4' energy: -23.161 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: -44.702 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: 9 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -428.349481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.349481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.590724 (E_RNA) where: Base-Base interactions energy: -297.152 where: short stacking energy: -136.389 Base-Backbone interact. energy: -0.360 local terms energy: -131.078497 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -23.651 flat angles C4'-P-C4' energy: -31.023 flat angles P-C4'-P energy: -18.320 tors. eta vs tors. theta energy: -35.808 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: 6, replica: 8 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -411.318953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.318953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.318953 (E_RNA) where: Base-Base interactions energy: -288.370 where: short stacking energy: -133.022 Base-Backbone interact. energy: 0.996 local terms energy: -123.945395 where: bonds (distance) C4'-P energy: -26.697 bonds (distance) P-C4' energy: -19.228 flat angles C4'-P-C4' energy: -27.531 flat angles P-C4'-P energy: -19.251 tors. eta vs tors. theta energy: -31.239 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -368.080832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.080832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.098715 (E_RNA) where: Base-Base interactions energy: -249.197 where: short stacking energy: -109.968 Base-Backbone interact. energy: -0.731 local terms energy: -118.169885 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -31.826 flat angles P-C4'-P energy: -16.207 tors. eta vs tors. theta energy: -24.917 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -334.600442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.600442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.743287 (E_RNA) where: Base-Base interactions energy: -221.562 where: short stacking energy: -108.226 Base-Backbone interact. energy: 1.605 local terms energy: -114.785815 where: bonds (distance) C4'-P energy: -23.839 bonds (distance) P-C4' energy: -23.580 flat angles C4'-P-C4' energy: -27.104 flat angles P-C4'-P energy: -17.952 tors. eta vs tors. theta energy: -22.311 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -289.800171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.800171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.847023 (E_RNA) where: Base-Base interactions energy: -192.932 where: short stacking energy: -79.274 Base-Backbone interact. energy: -1.122 local terms energy: -95.792470 where: bonds (distance) C4'-P energy: -20.269 bonds (distance) P-C4' energy: -26.439 flat angles C4'-P-C4' energy: -25.272 flat angles P-C4'-P energy: -10.362 tors. eta vs tors. theta energy: -13.450 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: 10 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -322.917217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.917217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.098289 (E_RNA) where: Base-Base interactions energy: -219.257 where: short stacking energy: -104.074 Base-Backbone interact. energy: -0.262 local terms energy: -103.578851 where: bonds (distance) C4'-P energy: -19.135 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -22.049 flat angles P-C4'-P energy: -12.310 tors. eta vs tors. theta energy: -27.913 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -496.678808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.678808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.917992 (E_RNA) where: Base-Base interactions energy: -341.971 where: short stacking energy: -161.637 Base-Backbone interact. energy: -0.270 local terms energy: -154.676924 where: bonds (distance) C4'-P energy: -26.867 bonds (distance) P-C4' energy: -22.871 flat angles C4'-P-C4' energy: -31.804 flat angles P-C4'-P energy: -24.845 tors. eta vs tors. theta energy: -48.290 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -495.164778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.164778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.164778 (E_RNA) where: Base-Base interactions energy: -337.257 where: short stacking energy: -159.537 Base-Backbone interact. energy: -0.582 local terms energy: -157.325891 where: bonds (distance) C4'-P energy: -26.515 bonds (distance) P-C4' energy: -29.885 flat angles C4'-P-C4' energy: -32.540 flat angles P-C4'-P energy: -21.960 tors. eta vs tors. theta energy: -46.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -469.898651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.898651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.906339 (E_RNA) where: Base-Base interactions energy: -327.820 where: short stacking energy: -157.790 Base-Backbone interact. energy: 0.824 local terms energy: -142.910309 where: bonds (distance) C4'-P energy: -19.873 bonds (distance) P-C4' energy: -24.438 flat angles C4'-P-C4' energy: -29.639 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -45.339 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: 6 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -471.286530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.286530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.286530 (E_RNA) where: Base-Base interactions energy: -324.091 where: short stacking energy: -144.870 Base-Backbone interact. energy: -0.527 local terms energy: -146.668811 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -31.164 flat angles C4'-P-C4' energy: -29.229 flat angles P-C4'-P energy: -20.819 tors. eta vs tors. theta energy: -41.194 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -404.667880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.667880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.831009 (E_RNA) where: Base-Base interactions energy: -271.564 where: short stacking energy: -121.072 Base-Backbone interact. energy: 0.579 local terms energy: -133.845389 where: bonds (distance) C4'-P energy: -27.432 bonds (distance) P-C4' energy: -30.085 flat angles C4'-P-C4' energy: -28.806 flat angles P-C4'-P energy: -14.434 tors. eta vs tors. theta energy: -33.088 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: 6, replica: 9 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -418.905151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.905151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.307071 (E_RNA) where: Base-Base interactions energy: -284.241 where: short stacking energy: -135.830 Base-Backbone interact. energy: 0.341 local terms energy: -135.407531 where: bonds (distance) C4'-P energy: -25.238 bonds (distance) P-C4' energy: -23.667 flat angles C4'-P-C4' energy: -30.169 flat angles P-C4'-P energy: -18.862 tors. eta vs tors. theta energy: -37.472 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: 7, replica: 3 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -383.873923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.873923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.888010 (E_RNA) where: Base-Base interactions energy: -254.605 where: short stacking energy: -123.322 Base-Backbone interact. energy: 1.250 local terms energy: -130.533128 where: bonds (distance) C4'-P energy: -23.604 bonds (distance) P-C4' energy: -26.554 flat angles C4'-P-C4' energy: -27.426 flat angles P-C4'-P energy: -17.337 tors. eta vs tors. theta energy: -35.612 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: 1 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -293.399808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.399808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.436803 (E_RNA) where: Base-Base interactions energy: -190.692 where: short stacking energy: -87.709 Base-Backbone interact. energy: -0.269 local terms energy: -102.475378 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -25.924 flat angles C4'-P-C4' energy: -26.902 flat angles P-C4'-P energy: -14.567 tors. eta vs tors. theta energy: -12.660 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -339.456095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.456095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.494897 (E_RNA) where: Base-Base interactions energy: -228.100 where: short stacking energy: -107.450 Base-Backbone interact. energy: 0.745 local terms energy: -112.139768 where: bonds (distance) C4'-P energy: -21.476 bonds (distance) P-C4' energy: -26.318 flat angles C4'-P-C4' energy: -21.415 flat angles P-C4'-P energy: -22.073 tors. eta vs tors. theta energy: -20.858 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: 266 Temperature: 1.350000 Total energy: -277.280637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.280637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.430967 (E_RNA) where: Base-Base interactions energy: -179.526 where: short stacking energy: -88.797 Base-Backbone interact. energy: -0.279 local terms energy: -97.626405 where: bonds (distance) C4'-P energy: -22.063 bonds (distance) P-C4' energy: -23.430 flat angles C4'-P-C4' energy: -17.808 flat angles P-C4'-P energy: -16.783 tors. eta vs tors. theta energy: -17.542 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -490.236300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.236300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.258582 (E_RNA) where: Base-Base interactions energy: -334.800 where: short stacking energy: -155.406 Base-Backbone interact. energy: -0.983 local terms energy: -154.475266 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -30.341 flat angles C4'-P-C4' energy: -30.141 flat angles P-C4'-P energy: -20.427 tors. eta vs tors. theta energy: -44.898 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: 5 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -482.132193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.132193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.227802 (E_RNA) where: Base-Base interactions energy: -323.302 where: short stacking energy: -150.585 Base-Backbone interact. energy: 3.146 local terms energy: -162.071612 where: bonds (distance) C4'-P energy: -29.947 bonds (distance) P-C4' energy: -27.231 flat angles C4'-P-C4' energy: -32.515 flat angles P-C4'-P energy: -26.990 tors. eta vs tors. theta energy: -45.389 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -470.500809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.500809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.595715 (E_RNA) where: Base-Base interactions energy: -320.365 where: short stacking energy: -153.190 Base-Backbone interact. energy: -0.241 local terms energy: -149.989905 where: bonds (distance) C4'-P energy: -24.945 bonds (distance) P-C4' energy: -26.904 flat angles C4'-P-C4' energy: -30.466 flat angles P-C4'-P energy: -24.756 tors. eta vs tors. theta energy: -42.918 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -462.543667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.543667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.564489 (E_RNA) where: Base-Base interactions energy: -312.454 where: short stacking energy: -141.144 Base-Backbone interact. energy: -0.050 local terms energy: -150.060835 where: bonds (distance) C4'-P energy: -28.114 bonds (distance) P-C4' energy: -25.148 flat angles C4'-P-C4' energy: -31.639 flat angles P-C4'-P energy: -23.798 tors. eta vs tors. theta energy: -41.362 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: 8 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -443.294439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.294439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.367731 (E_RNA) where: Base-Base interactions energy: -301.323 where: short stacking energy: -129.258 Base-Backbone interact. energy: -0.936 local terms energy: -141.108910 where: bonds (distance) C4'-P energy: -21.449 bonds (distance) P-C4' energy: -27.713 flat angles C4'-P-C4' energy: -29.805 flat angles P-C4'-P energy: -22.931 tors. eta vs tors. theta energy: -39.211 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -401.566420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.566420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.783033 (E_RNA) where: Base-Base interactions energy: -269.507 where: short stacking energy: -132.226 Base-Backbone interact. energy: -0.721 local terms energy: -131.554935 where: bonds (distance) C4'-P energy: -18.650 bonds (distance) P-C4' energy: -24.720 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -38.131 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: 9 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -376.785393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.785393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.820457 (E_RNA) where: Base-Base interactions energy: -262.385 where: short stacking energy: -105.556 Base-Backbone interact. energy: 0.042 local terms energy: -114.477855 where: bonds (distance) C4'-P energy: -23.263 bonds (distance) P-C4' energy: -22.514 flat angles C4'-P-C4' energy: -22.731 flat angles P-C4'-P energy: -18.086 tors. eta vs tors. theta energy: -27.883 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -349.901749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.901749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.031996 (E_RNA) where: Base-Base interactions energy: -254.444 where: short stacking energy: -120.839 Base-Backbone interact. energy: -0.599 local terms energy: -94.989182 where: bonds (distance) C4'-P energy: -17.207 bonds (distance) P-C4' energy: -20.799 flat angles C4'-P-C4' energy: -20.799 flat angles P-C4'-P energy: -11.467 tors. eta vs tors. theta energy: -24.717 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -323.365111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.365111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.495518 (E_RNA) where: Base-Base interactions energy: -214.962 where: short stacking energy: -87.132 Base-Backbone interact. energy: -0.615 local terms energy: -107.919017 where: bonds (distance) C4'-P energy: -21.779 bonds (distance) P-C4' energy: -29.530 flat angles C4'-P-C4' energy: -19.579 flat angles P-C4'-P energy: -15.259 tors. eta vs tors. theta energy: -21.773 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -305.051337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.051337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.145506 (E_RNA) where: Base-Base interactions energy: -209.276 where: short stacking energy: -94.773 Base-Backbone interact. energy: -0.284 local terms energy: -95.585332 where: bonds (distance) C4'-P energy: -21.931 bonds (distance) P-C4' energy: -18.284 flat angles C4'-P-C4' energy: -27.339 flat angles P-C4'-P energy: -11.568 tors. eta vs tors. theta energy: -16.463 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -489.875334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.875334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.875809 (E_RNA) where: Base-Base interactions energy: -336.917 where: short stacking energy: -157.602 Base-Backbone interact. energy: -0.027 local terms energy: -152.931584 where: bonds (distance) C4'-P energy: -24.718 bonds (distance) P-C4' energy: -27.674 flat angles C4'-P-C4' energy: -32.293 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -46.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -484.518287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.518287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.584828 (E_RNA) where: Base-Base interactions energy: -336.240 where: short stacking energy: -154.046 Base-Backbone interact. energy: -0.575 local terms energy: -147.769927 where: bonds (distance) C4'-P energy: -21.558 bonds (distance) P-C4' energy: -24.076 flat angles C4'-P-C4' energy: -31.825 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: -46.822 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: 7 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -470.529742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.529742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.529742 (E_RNA) where: Base-Base interactions energy: -327.793 where: short stacking energy: -151.147 Base-Backbone interact. energy: 0.242 local terms energy: -142.978981 where: bonds (distance) C4'-P energy: -21.451 bonds (distance) P-C4' energy: -24.947 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -43.616 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: 6 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -467.702715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.702715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.754454 (E_RNA) where: Base-Base interactions energy: -319.383 where: short stacking energy: -144.483 Base-Backbone interact. energy: -0.105 local terms energy: -148.266483 where: bonds (distance) C4'-P energy: -24.096 bonds (distance) P-C4' energy: -29.130 flat angles C4'-P-C4' energy: -29.941 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -43.622 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: 8 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -443.586974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.586974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.667296 (E_RNA) where: Base-Base interactions energy: -297.564 where: short stacking energy: -137.265 Base-Backbone interact. energy: -0.120 local terms energy: -145.982739 where: bonds (distance) C4'-P energy: -23.471 bonds (distance) P-C4' energy: -30.546 flat angles C4'-P-C4' energy: -26.963 flat angles P-C4'-P energy: -23.628 tors. eta vs tors. theta energy: -41.375 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: 6, replica: 3 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -442.160230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.160230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.200263 (E_RNA) where: Base-Base interactions energy: -310.242 where: short stacking energy: -141.897 Base-Backbone interact. energy: -0.958 local terms energy: -131.000269 where: bonds (distance) C4'-P energy: -26.887 bonds (distance) P-C4' energy: -16.946 flat angles C4'-P-C4' energy: -26.840 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -40.211 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -342.898720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.898720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.965231 (E_RNA) where: Base-Base interactions energy: -218.227 where: short stacking energy: -100.940 Base-Backbone interact. energy: 1.749 local terms energy: -126.487515 where: bonds (distance) C4'-P energy: -26.505 bonds (distance) P-C4' energy: -25.625 flat angles C4'-P-C4' energy: -26.861 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -26.036 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: 9 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -387.629484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.629484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.851611 (E_RNA) where: Base-Base interactions energy: -259.380 where: short stacking energy: -118.152 Base-Backbone interact. energy: -0.706 local terms energy: -127.765462 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -23.979 flat angles C4'-P-C4' energy: -27.260 flat angles P-C4'-P energy: -19.506 tors. eta vs tors. theta energy: -29.784 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -324.560970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.560970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.680647 (E_RNA) where: Base-Base interactions energy: -210.982 where: short stacking energy: -95.489 Base-Backbone interact. energy: 0.007 local terms energy: -113.705743 where: bonds (distance) C4'-P energy: -23.652 bonds (distance) P-C4' energy: -29.769 flat angles C4'-P-C4' energy: -29.110 flat angles P-C4'-P energy: -10.247 tors. eta vs tors. theta energy: -20.927 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -308.466636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.466636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.668583 (E_RNA) where: Base-Base interactions energy: -206.701 where: short stacking energy: -100.420 Base-Backbone interact. energy: 0.144 local terms energy: -102.111753 where: bonds (distance) C4'-P energy: -17.095 bonds (distance) P-C4' energy: -18.891 flat angles C4'-P-C4' energy: -27.776 flat angles P-C4'-P energy: -13.652 tors. eta vs tors. theta energy: -24.696 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -504.999137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.999137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.004295 (E_RNA) where: Base-Base interactions energy: -347.370 where: short stacking energy: -158.903 Base-Backbone interact. energy: -0.005 local terms energy: -157.629558 where: bonds (distance) C4'-P energy: -25.078 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -32.962 flat angles P-C4'-P energy: -25.406 tors. eta vs tors. theta energy: -46.376 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: 7 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -485.938696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.938696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.958063 (E_RNA) where: Base-Base interactions energy: -339.182 where: short stacking energy: -157.797 Base-Backbone interact. energy: -1.100 local terms energy: -145.676610 where: bonds (distance) C4'-P energy: -21.596 bonds (distance) P-C4' energy: -24.169 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -46.729 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: 4 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -461.983514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.983514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.045243 (E_RNA) where: Base-Base interactions energy: -318.617 where: short stacking energy: -143.070 Base-Backbone interact. energy: -0.458 local terms energy: -142.970190 where: bonds (distance) C4'-P energy: -23.911 bonds (distance) P-C4' energy: -25.800 flat angles C4'-P-C4' energy: -31.618 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -40.576 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -452.319587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.319587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.481698 (E_RNA) where: Base-Base interactions energy: -312.908 where: short stacking energy: -141.361 Base-Backbone interact. energy: -0.033 local terms energy: -139.540912 where: bonds (distance) C4'-P energy: -26.486 bonds (distance) P-C4' energy: -26.165 flat angles C4'-P-C4' energy: -25.870 flat angles P-C4'-P energy: -19.960 tors. eta vs tors. theta energy: -41.060 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: 8 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -418.587306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.587306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.587306 (E_RNA) where: Base-Base interactions energy: -287.313 where: short stacking energy: -128.107 Base-Backbone interact. energy: 0.429 local terms energy: -131.703473 where: bonds (distance) C4'-P energy: -28.304 bonds (distance) P-C4' energy: -25.002 flat angles C4'-P-C4' energy: -29.927 flat angles P-C4'-P energy: -15.243 tors. eta vs tors. theta energy: -33.227 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: 6, replica: 3 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -450.516522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.516522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.597735 (E_RNA) where: Base-Base interactions energy: -305.707 where: short stacking energy: -139.525 Base-Backbone interact. energy: 0.265 local terms energy: -145.155673 where: bonds (distance) C4'-P energy: -26.490 bonds (distance) P-C4' energy: -27.032 flat angles C4'-P-C4' energy: -29.123 flat angles P-C4'-P energy: -17.543 tors. eta vs tors. theta energy: -44.968 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: 10 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -359.466590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.466590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.669891 (E_RNA) where: Base-Base interactions energy: -239.545 where: short stacking energy: -106.762 Base-Backbone interact. energy: -0.238 local terms energy: -119.887262 where: bonds (distance) C4'-P energy: -22.801 bonds (distance) P-C4' energy: -30.905 flat angles C4'-P-C4' energy: -24.457 flat angles P-C4'-P energy: -16.903 tors. eta vs tors. theta energy: -24.822 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: 9 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -411.327264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.327264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.430532 (E_RNA) where: Base-Base interactions energy: -281.880 where: short stacking energy: -128.989 Base-Backbone interact. energy: -0.023 local terms energy: -129.527364 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -19.982 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -18.125 tors. eta vs tors. theta energy: -36.158 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: 2 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -330.910463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.910463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.005530 (E_RNA) where: Base-Base interactions energy: -224.289 where: short stacking energy: -101.941 Base-Backbone interact. energy: -0.591 local terms energy: -106.124967 where: bonds (distance) C4'-P energy: -22.540 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -25.282 flat angles P-C4'-P energy: -13.724 tors. eta vs tors. theta energy: -17.317 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -328.154654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.154654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.246307 (E_RNA) where: Base-Base interactions energy: -217.229 where: short stacking energy: -92.830 Base-Backbone interact. energy: -0.255 local terms energy: -110.761746 where: bonds (distance) C4'-P energy: -25.193 bonds (distance) P-C4' energy: -24.697 flat angles C4'-P-C4' energy: -25.530 flat angles P-C4'-P energy: -14.702 tors. eta vs tors. theta energy: -20.639 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -491.514594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.514594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.596728 (E_RNA) where: Base-Base interactions energy: -343.091 where: short stacking energy: -159.381 Base-Backbone interact. energy: -0.056 local terms energy: -148.449657 where: bonds (distance) C4'-P energy: -22.404 bonds (distance) P-C4' energy: -26.992 flat angles C4'-P-C4' energy: -32.948 flat angles P-C4'-P energy: -20.479 tors. eta vs tors. theta energy: -45.626 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: 7 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -485.469729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.469729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.497758 (E_RNA) where: Base-Base interactions energy: -332.203 where: short stacking energy: -148.548 Base-Backbone interact. energy: -0.095 local terms energy: -153.199826 where: bonds (distance) C4'-P energy: -29.495 bonds (distance) P-C4' energy: -30.427 flat angles C4'-P-C4' energy: -27.335 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: -45.264 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: 270 Temperature: 1.000000 Total energy: -466.234005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.234005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.525427 (E_RNA) where: Base-Base interactions energy: -325.158 where: short stacking energy: -152.186 Base-Backbone interact. energy: 0.665 local terms energy: -142.032893 where: bonds (distance) C4'-P energy: -25.716 bonds (distance) P-C4' energy: -20.762 flat angles C4'-P-C4' energy: -29.988 flat angles P-C4'-P energy: -23.477 tors. eta vs tors. theta energy: -42.089 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -469.074056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.074056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.151386 (E_RNA) where: Base-Base interactions energy: -321.753 where: short stacking energy: -153.316 Base-Backbone interact. energy: -0.421 local terms energy: -146.977263 where: bonds (distance) C4'-P energy: -26.221 bonds (distance) P-C4' energy: -29.529 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -18.989 tors. eta vs tors. theta energy: -42.101 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: 3 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -459.971625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.971625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.971625 (E_RNA) where: Base-Base interactions energy: -320.240 where: short stacking energy: -140.607 Base-Backbone interact. energy: -0.324 local terms energy: -139.407041 where: bonds (distance) C4'-P energy: -19.083 bonds (distance) P-C4' energy: -22.750 flat angles C4'-P-C4' energy: -28.590 flat angles P-C4'-P energy: -24.809 tors. eta vs tors. theta energy: -44.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -393.883760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.883760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.091178 (E_RNA) where: Base-Base interactions energy: -261.013 where: short stacking energy: -128.645 Base-Backbone interact. energy: -0.106 local terms energy: -132.972403 where: bonds (distance) C4'-P energy: -23.058 bonds (distance) P-C4' energy: -28.189 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -13.057 tors. eta vs tors. theta energy: -36.156 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: 270 Temperature: 1.200000 Total energy: -390.756067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.756067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.896228 (E_RNA) where: Base-Base interactions energy: -266.711 where: short stacking energy: -124.696 Base-Backbone interact. energy: 1.869 local terms energy: -126.053560 where: bonds (distance) C4'-P energy: -23.533 bonds (distance) P-C4' energy: -20.702 flat angles C4'-P-C4' energy: -30.800 flat angles P-C4'-P energy: -15.603 tors. eta vs tors. theta energy: -35.416 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: 10 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -357.907590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.907590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.986167 (E_RNA) where: Base-Base interactions energy: -244.324 where: short stacking energy: -109.964 Base-Backbone interact. energy: 0.360 local terms energy: -114.022272 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -21.942 flat angles C4'-P-C4' energy: -28.842 flat angles P-C4'-P energy: -9.176 tors. eta vs tors. theta energy: -29.265 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -342.126347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.126347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.420987 (E_RNA) where: Base-Base interactions energy: -233.960 where: short stacking energy: -92.040 Base-Backbone interact. energy: -0.278 local terms energy: -108.182807 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -27.671 flat angles C4'-P-C4' energy: -16.184 flat angles P-C4'-P energy: -19.333 tors. eta vs tors. theta energy: -21.567 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -363.098118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.098118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.234950 (E_RNA) where: Base-Base interactions energy: -238.753 where: short stacking energy: -105.048 Base-Backbone interact. energy: -0.177 local terms energy: -124.305425 where: bonds (distance) C4'-P energy: -21.312 bonds (distance) P-C4' energy: -27.785 flat angles C4'-P-C4' energy: -21.903 flat angles P-C4'-P energy: -22.569 tors. eta vs tors. theta energy: -30.736 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -487.608969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.608969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.634001 (E_RNA) where: Base-Base interactions energy: -334.994 where: short stacking energy: -154.298 Base-Backbone interact. energy: -0.065 local terms energy: -152.575552 where: bonds (distance) C4'-P energy: -28.894 bonds (distance) P-C4' energy: -27.015 flat angles C4'-P-C4' energy: -31.838 flat angles P-C4'-P energy: -20.639 tors. eta vs tors. theta energy: -44.189 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: 7 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -480.208455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.208455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.477560 (E_RNA) where: Base-Base interactions energy: -326.034 where: short stacking energy: -147.786 Base-Backbone interact. energy: -0.079 local terms energy: -154.365467 where: bonds (distance) C4'-P energy: -29.681 bonds (distance) P-C4' energy: -26.110 flat angles C4'-P-C4' energy: -33.178 flat angles P-C4'-P energy: -17.652 tors. eta vs tors. theta energy: -47.745 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -470.798127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.798127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.846469 (E_RNA) where: Base-Base interactions energy: -327.000 where: short stacking energy: -149.229 Base-Backbone interact. energy: -0.620 local terms energy: -143.226067 where: bonds (distance) C4'-P energy: -24.374 bonds (distance) P-C4' energy: -26.069 flat angles C4'-P-C4' energy: -28.542 flat angles P-C4'-P energy: -21.886 tors. eta vs tors. theta energy: -42.355 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: 3 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -471.555388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.555388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.629843 (E_RNA) where: Base-Base interactions energy: -322.184 where: short stacking energy: -148.117 Base-Backbone interact. energy: -1.338 local terms energy: -148.107595 where: bonds (distance) C4'-P energy: -27.644 bonds (distance) P-C4' energy: -27.988 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -19.217 tors. eta vs tors. theta energy: -42.188 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: 4 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -456.576862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.576862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.725859 (E_RNA) where: Base-Base interactions energy: -310.850 where: short stacking energy: -140.389 Base-Backbone interact. energy: -0.030 local terms energy: -145.846616 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -27.694 flat angles C4'-P-C4' energy: -28.416 flat angles P-C4'-P energy: -21.765 tors. eta vs tors. theta energy: -44.118 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: 9 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -405.316272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.316272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.528326 (E_RNA) where: Base-Base interactions energy: -272.736 where: short stacking energy: -125.780 Base-Backbone interact. energy: -0.065 local terms energy: -132.727240 where: bonds (distance) C4'-P energy: -23.340 bonds (distance) P-C4' energy: -28.287 flat angles C4'-P-C4' energy: -30.971 flat angles P-C4'-P energy: -17.083 tors. eta vs tors. theta energy: -33.047 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -382.183966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.183966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.320223 (E_RNA) where: Base-Base interactions energy: -259.689 where: short stacking energy: -122.434 Base-Backbone interact. energy: -0.276 local terms energy: -122.355473 where: bonds (distance) C4'-P energy: -21.993 bonds (distance) P-C4' energy: -20.630 flat angles C4'-P-C4' energy: -30.109 flat angles P-C4'-P energy: -16.778 tors. eta vs tors. theta energy: -32.846 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: 1 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -342.574621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.574621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.679687 (E_RNA) where: Base-Base interactions energy: -224.048 where: short stacking energy: -96.090 Base-Backbone interact. energy: -0.317 local terms energy: -118.314794 where: bonds (distance) C4'-P energy: -19.923 bonds (distance) P-C4' energy: -24.893 flat angles C4'-P-C4' energy: -27.664 flat angles P-C4'-P energy: -22.195 tors. eta vs tors. theta energy: -23.640 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: 271 Temperature: 1.300000 Total energy: -339.180366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.180366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.386615 (E_RNA) where: Base-Base interactions energy: -230.532 where: short stacking energy: -101.748 Base-Backbone interact. energy: -0.551 local terms energy: -108.303746 where: bonds (distance) C4'-P energy: -22.494 bonds (distance) P-C4' energy: -27.123 flat angles C4'-P-C4' energy: -17.360 flat angles P-C4'-P energy: -14.716 tors. eta vs tors. theta energy: -26.611 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: 2 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -372.967947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.967947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.266440 (E_RNA) where: Base-Base interactions energy: -256.592 where: short stacking energy: -123.108 Base-Backbone interact. energy: -0.011 local terms energy: -116.663195 where: bonds (distance) C4'-P energy: -21.994 bonds (distance) P-C4' energy: -16.836 flat angles C4'-P-C4' energy: -33.074 flat angles P-C4'-P energy: -12.946 tors. eta vs tors. theta energy: -31.813 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: 5 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -484.174237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.174237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.503262 (E_RNA) where: Base-Base interactions energy: -331.071 where: short stacking energy: -159.410 Base-Backbone interact. energy: -0.049 local terms energy: -153.383191 where: bonds (distance) C4'-P energy: -31.014 bonds (distance) P-C4' energy: -28.965 flat angles C4'-P-C4' energy: -29.385 flat angles P-C4'-P energy: -18.528 tors. eta vs tors. theta energy: -45.490 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: 7 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -480.186035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.186035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.247045 (E_RNA) where: Base-Base interactions energy: -327.175 where: short stacking energy: -148.805 Base-Backbone interact. energy: -0.021 local terms energy: -153.050488 where: bonds (distance) C4'-P energy: -27.499 bonds (distance) P-C4' energy: -29.903 flat angles C4'-P-C4' energy: -28.361 flat angles P-C4'-P energy: -21.694 tors. eta vs tors. theta energy: -45.593 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: 6 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -477.576283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.576283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.640964 (E_RNA) where: Base-Base interactions energy: -325.976 where: short stacking energy: -157.264 Base-Backbone interact. energy: -0.288 local terms energy: -151.376084 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -27.820 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -22.870 tors. eta vs tors. theta energy: -44.819 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -455.258741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.258741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.306188 (E_RNA) where: Base-Base interactions energy: -307.922 where: short stacking energy: -143.756 Base-Backbone interact. energy: -0.026 local terms energy: -147.357624 where: bonds (distance) C4'-P energy: -28.183 bonds (distance) P-C4' energy: -28.275 flat angles C4'-P-C4' energy: -30.062 flat angles P-C4'-P energy: -18.691 tors. eta vs tors. theta energy: -42.147 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: 4 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -442.759878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.759878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.867399 (E_RNA) where: Base-Base interactions energy: -298.063 where: short stacking energy: -143.384 Base-Backbone interact. energy: 1.171 local terms energy: -145.975140 where: bonds (distance) C4'-P energy: -24.572 bonds (distance) P-C4' energy: -27.446 flat angles C4'-P-C4' energy: -30.043 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -42.779 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: 9 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -395.144072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.144072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.376965 (E_RNA) where: Base-Base interactions energy: -267.732 where: short stacking energy: -119.731 Base-Backbone interact. energy: -0.727 local terms energy: -126.917877 where: bonds (distance) C4'-P energy: -27.665 bonds (distance) P-C4' energy: -25.386 flat angles C4'-P-C4' energy: -27.109 flat angles P-C4'-P energy: -15.312 tors. eta vs tors. theta energy: -31.445 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: 1 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -381.248396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.248396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.627753 (E_RNA) where: Base-Base interactions energy: -256.416 where: short stacking energy: -117.291 Base-Backbone interact. energy: -1.119 local terms energy: -124.093387 where: bonds (distance) C4'-P energy: -23.592 bonds (distance) P-C4' energy: -22.414 flat angles C4'-P-C4' energy: -24.670 flat angles P-C4'-P energy: -19.896 tors. eta vs tors. theta energy: -33.522 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: 8, replica: 8 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -345.040013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.040013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.117907 (E_RNA) where: Base-Base interactions energy: -225.352 where: short stacking energy: -99.429 Base-Backbone interact. energy: -1.494 local terms energy: -118.272134 where: bonds (distance) C4'-P energy: -22.826 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -22.369 flat angles P-C4'-P energy: -22.171 tors. eta vs tors. theta energy: -24.614 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: 2 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -343.723535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.723535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.156792 (E_RNA) where: Base-Base interactions energy: -226.683 where: short stacking energy: -94.963 Base-Backbone interact. energy: -0.143 local terms energy: -117.329868 where: bonds (distance) C4'-P energy: -18.156 bonds (distance) P-C4' energy: -29.449 flat angles C4'-P-C4' energy: -27.946 flat angles P-C4'-P energy: -12.921 tors. eta vs tors. theta energy: -28.859 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: 10, replica: 10 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -302.578842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.578842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.950004 (E_RNA) where: Base-Base interactions energy: -201.829 where: short stacking energy: -99.453 Base-Backbone interact. energy: -0.291 local terms energy: -100.830339 where: bonds (distance) C4'-P energy: -23.198 bonds (distance) P-C4' energy: -24.647 flat angles C4'-P-C4' energy: -15.174 flat angles P-C4'-P energy: -14.333 tors. eta vs tors. theta energy: -23.479 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: 5 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -485.731968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.731968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.787848 (E_RNA) where: Base-Base interactions energy: -328.332 where: short stacking energy: -154.959 Base-Backbone interact. energy: -1.040 local terms energy: -156.415910 where: bonds (distance) C4'-P energy: -26.303 bonds (distance) P-C4' energy: -28.755 flat angles C4'-P-C4' energy: -33.139 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: -43.796 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: 6 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -477.664858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.664858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.705352 (E_RNA) where: Base-Base interactions energy: -333.563 where: short stacking energy: -153.910 Base-Backbone interact. energy: -0.744 local terms energy: -143.399161 where: bonds (distance) C4'-P energy: -24.422 bonds (distance) P-C4' energy: -21.699 flat angles C4'-P-C4' energy: -34.314 flat angles P-C4'-P energy: -15.905 tors. eta vs tors. theta energy: -47.059 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: 7 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -498.203243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.203243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.216733 (E_RNA) where: Base-Base interactions energy: -353.040 where: short stacking energy: -159.687 Base-Backbone interact. energy: -0.047 local terms energy: -145.129134 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -27.539 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -18.905 tors. eta vs tors. theta energy: -45.404 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -455.093208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.093208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.129631 (E_RNA) where: Base-Base interactions energy: -308.072 where: short stacking energy: -142.466 Base-Backbone interact. energy: -0.414 local terms energy: -146.643489 where: bonds (distance) C4'-P energy: -23.052 bonds (distance) P-C4' energy: -26.931 flat angles C4'-P-C4' energy: -28.540 flat angles P-C4'-P energy: -24.901 tors. eta vs tors. theta energy: -43.219 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -450.875968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.875968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.094514 (E_RNA) where: Base-Base interactions energy: -307.125 where: short stacking energy: -134.690 Base-Backbone interact. energy: -0.007 local terms energy: -143.962527 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -27.108 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -41.831 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: 1 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -394.017325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.017325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.128177 (E_RNA) where: Base-Base interactions energy: -267.711 where: short stacking energy: -123.886 Base-Backbone interact. energy: 3.568 local terms energy: -129.984973 where: bonds (distance) C4'-P energy: -17.112 bonds (distance) P-C4' energy: -29.489 flat angles C4'-P-C4' energy: -24.894 flat angles P-C4'-P energy: -22.648 tors. eta vs tors. theta energy: -35.842 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: 273 Temperature: 1.200000 Total energy: -395.376294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.376294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.393498 (E_RNA) where: Base-Base interactions energy: -272.100 where: short stacking energy: -114.004 Base-Backbone interact. energy: -0.180 local terms energy: -123.113599 where: bonds (distance) C4'-P energy: -20.878 bonds (distance) P-C4' energy: -29.605 flat angles C4'-P-C4' energy: -25.489 flat angles P-C4'-P energy: -11.919 tors. eta vs tors. theta energy: -35.223 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -347.681002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.681002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.966915 (E_RNA) where: Base-Base interactions energy: -226.435 where: short stacking energy: -105.002 Base-Backbone interact. energy: -0.044 local terms energy: -121.487551 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -21.317 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -21.124 tors. eta vs tors. theta energy: -29.023 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -339.180338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.180338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.299699 (E_RNA) where: Base-Base interactions energy: -237.977 where: short stacking energy: -111.549 Base-Backbone interact. energy: 0.635 local terms energy: -101.958047 where: bonds (distance) C4'-P energy: -23.107 bonds (distance) P-C4' energy: -21.724 flat angles C4'-P-C4' energy: -15.660 flat angles P-C4'-P energy: -16.897 tors. eta vs tors. theta energy: -24.570 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -286.776325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.776325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.253148 (E_RNA) where: Base-Base interactions energy: -186.192 where: short stacking energy: -77.739 Base-Backbone interact. energy: 0.782 local terms energy: -101.843086 where: bonds (distance) C4'-P energy: -27.015 bonds (distance) P-C4' energy: -21.084 flat angles C4'-P-C4' energy: -27.356 flat angles P-C4'-P energy: -10.843 tors. eta vs tors. theta energy: -15.545 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: 1, replica: 5 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -493.129186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.129186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.152753 (E_RNA) where: Base-Base interactions energy: -339.099 where: short stacking energy: -157.382 Base-Backbone interact. energy: -0.044 local terms energy: -154.009932 where: bonds (distance) C4'-P energy: -26.344 bonds (distance) P-C4' energy: -25.522 flat angles C4'-P-C4' energy: -32.583 flat angles P-C4'-P energy: -25.314 tors. eta vs tors. theta energy: -44.247 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: 274 Temperature: 0.950000 Total energy: -484.177110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.177110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.177110 (E_RNA) where: Base-Base interactions energy: -331.394 where: short stacking energy: -153.233 Base-Backbone interact. energy: -0.079 local terms energy: -152.704630 where: bonds (distance) C4'-P energy: -29.691 bonds (distance) P-C4' energy: -27.706 flat angles C4'-P-C4' energy: -33.558 flat angles P-C4'-P energy: -19.302 tors. eta vs tors. theta energy: -42.447 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -486.182163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.182163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.306882 (E_RNA) where: Base-Base interactions energy: -338.009 where: short stacking energy: -154.290 Base-Backbone interact. energy: 1.048 local terms energy: -149.345472 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -27.522 flat angles C4'-P-C4' energy: -26.353 flat angles P-C4'-P energy: -25.198 tors. eta vs tors. theta energy: -44.547 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -460.164514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.164514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.297563 (E_RNA) where: Base-Base interactions energy: -314.111 where: short stacking energy: -139.359 Base-Backbone interact. energy: -0.107 local terms energy: -146.080034 where: bonds (distance) C4'-P energy: -25.459 bonds (distance) P-C4' energy: -27.521 flat angles C4'-P-C4' energy: -28.309 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -42.229 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: 274 Temperature: 1.100000 Total energy: -446.864560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.864560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.042292 (E_RNA) where: Base-Base interactions energy: -314.501 where: short stacking energy: -138.333 Base-Backbone interact. energy: -0.200 local terms energy: -132.340436 where: bonds (distance) C4'-P energy: -23.000 bonds (distance) P-C4' energy: -30.896 flat angles C4'-P-C4' energy: -25.739 flat angles P-C4'-P energy: -17.616 tors. eta vs tors. theta energy: -35.090 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -394.281617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.281617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.383302 (E_RNA) where: Base-Base interactions energy: -267.425 where: short stacking energy: -114.459 Base-Backbone interact. energy: -0.166 local terms energy: -126.792547 where: bonds (distance) C4'-P energy: -22.317 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -26.044 flat angles P-C4'-P energy: -21.046 tors. eta vs tors. theta energy: -28.681 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: 274 Temperature: 1.200000 Total energy: -364.016567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.016567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.194408 (E_RNA) where: Base-Base interactions energy: -231.368 where: short stacking energy: -105.365 Base-Backbone interact. energy: -0.358 local terms energy: -132.468302 where: bonds (distance) C4'-P energy: -26.068 bonds (distance) P-C4' energy: -28.623 flat angles C4'-P-C4' energy: -27.150 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: -28.498 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: 274 Temperature: 1.250000 Total energy: -407.582325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.582325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.837597 (E_RNA) where: Base-Base interactions energy: -276.694 where: short stacking energy: -131.766 Base-Backbone interact. energy: -0.544 local terms energy: -130.600156 where: bonds (distance) C4'-P energy: -25.422 bonds (distance) P-C4' energy: -22.872 flat angles C4'-P-C4' energy: -26.596 flat angles P-C4'-P energy: -21.691 tors. eta vs tors. theta energy: -34.019 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: 8 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -344.867806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.867806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.986757 (E_RNA) where: Base-Base interactions energy: -229.202 where: short stacking energy: -111.524 Base-Backbone interact. energy: -1.126 local terms energy: -114.658739 where: bonds (distance) C4'-P energy: -29.191 bonds (distance) P-C4' energy: -23.472 flat angles C4'-P-C4' energy: -18.231 flat angles P-C4'-P energy: -15.545 tors. eta vs tors. theta energy: -28.220 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -277.345267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.345267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.484323 (E_RNA) where: Base-Base interactions energy: -174.534 where: short stacking energy: -76.170 Base-Backbone interact. energy: -0.818 local terms energy: -102.132056 where: bonds (distance) C4'-P energy: -30.516 bonds (distance) P-C4' energy: -19.721 flat angles C4'-P-C4' energy: -21.235 flat angles P-C4'-P energy: -19.567 tors. eta vs tors. theta energy: -11.093 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: 5 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -492.356179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.356179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.505888 (E_RNA) where: Base-Base interactions energy: -341.402 where: short stacking energy: -157.075 Base-Backbone interact. energy: -0.106 local terms energy: -150.997867 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -22.505 flat angles C4'-P-C4' energy: -33.296 flat angles P-C4'-P energy: -18.487 tors. eta vs tors. theta energy: -47.564 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -492.287797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.287797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.380953 (E_RNA) where: Base-Base interactions energy: -337.676 where: short stacking energy: -148.629 Base-Backbone interact. energy: -0.138 local terms energy: -154.566948 where: bonds (distance) C4'-P energy: -26.498 bonds (distance) P-C4' energy: -30.315 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -21.786 tors. eta vs tors. theta energy: -45.323 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: 3, replica: 7 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -471.300722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.300722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.495764 (E_RNA) where: Base-Base interactions energy: -332.299 where: short stacking energy: -144.058 Base-Backbone interact. energy: 0.086 local terms energy: -139.282840 where: bonds (distance) C4'-P energy: -24.279 bonds (distance) P-C4' energy: -25.757 flat angles C4'-P-C4' energy: -28.240 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -41.568 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: 4, replica: 3 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -463.059424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.059424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.114961 (E_RNA) where: Base-Base interactions energy: -310.794 where: short stacking energy: -145.303 Base-Backbone interact. energy: -0.279 local terms energy: -152.042460 where: bonds (distance) C4'-P energy: -29.049 bonds (distance) P-C4' energy: -28.628 flat angles C4'-P-C4' energy: -30.144 flat angles P-C4'-P energy: -22.390 tors. eta vs tors. theta energy: -41.832 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: 4 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -458.903786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.903786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.957603 (E_RNA) where: Base-Base interactions energy: -315.187 where: short stacking energy: -147.078 Base-Backbone interact. energy: -0.666 local terms energy: -143.104730 where: bonds (distance) C4'-P energy: -21.989 bonds (distance) P-C4' energy: -26.810 flat angles C4'-P-C4' energy: -25.749 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -46.392 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: 275 Temperature: 1.150000 Total energy: -402.736457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.736457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.852288 (E_RNA) where: Base-Base interactions energy: -276.100 where: short stacking energy: -127.703 Base-Backbone interact. energy: -0.140 local terms energy: -126.611965 where: bonds (distance) C4'-P energy: -22.598 bonds (distance) P-C4' energy: -27.053 flat angles C4'-P-C4' energy: -28.508 flat angles P-C4'-P energy: -13.819 tors. eta vs tors. theta energy: -34.634 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -322.364267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.364267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.654489 (E_RNA) where: Base-Base interactions energy: -210.110 where: short stacking energy: -90.273 Base-Backbone interact. energy: -0.756 local terms energy: -111.788724 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -25.368 flat angles C4'-P-C4' energy: -27.203 flat angles P-C4'-P energy: -15.463 tors. eta vs tors. theta energy: -20.982 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: 8, replica: 8 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -339.008761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.008761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.233414 (E_RNA) where: Base-Base interactions energy: -235.777 where: short stacking energy: -107.441 Base-Backbone interact. energy: 0.495 local terms energy: -103.951198 where: bonds (distance) C4'-P energy: -19.620 bonds (distance) P-C4' energy: -25.291 flat angles C4'-P-C4' energy: -22.268 flat angles P-C4'-P energy: -13.940 tors. eta vs tors. theta energy: -22.832 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: 9, replica: 9 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -360.309990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.309990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.375180 (E_RNA) where: Base-Base interactions energy: -238.049 where: short stacking energy: -111.794 Base-Backbone interact. energy: -0.221 local terms energy: -122.105310 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -25.946 flat angles C4'-P-C4' energy: -23.479 flat angles P-C4'-P energy: -19.492 tors. eta vs tors. theta energy: -30.188 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: 10 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -283.549559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.549559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.682133 (E_RNA) where: Base-Base interactions energy: -179.130 where: short stacking energy: -76.857 Base-Backbone interact. energy: -0.110 local terms energy: -104.442404 where: bonds (distance) C4'-P energy: -21.923 bonds (distance) P-C4' energy: -26.257 flat angles C4'-P-C4' energy: -20.603 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -12.858 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -493.522665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.522665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.641286 (E_RNA) where: Base-Base interactions energy: -334.188 where: short stacking energy: -154.414 Base-Backbone interact. energy: -0.255 local terms energy: -159.198191 where: bonds (distance) C4'-P energy: -29.847 bonds (distance) P-C4' energy: -31.219 flat angles C4'-P-C4' energy: -27.833 flat angles P-C4'-P energy: -23.810 tors. eta vs tors. theta energy: -46.490 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -482.756152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.756152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.793445 (E_RNA) where: Base-Base interactions energy: -338.593 where: short stacking energy: -156.427 Base-Backbone interact. energy: -0.082 local terms energy: -144.118228 where: bonds (distance) C4'-P energy: -20.224 bonds (distance) P-C4' energy: -31.221 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -17.895 tors. eta vs tors. theta energy: -44.581 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: 3 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -475.826189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.826189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.926341 (E_RNA) where: Base-Base interactions energy: -335.039 where: short stacking energy: -149.893 Base-Backbone interact. energy: -0.218 local terms energy: -140.669748 where: bonds (distance) C4'-P energy: -23.981 bonds (distance) P-C4' energy: -22.734 flat angles C4'-P-C4' energy: -26.818 flat angles P-C4'-P energy: -22.207 tors. eta vs tors. theta energy: -44.929 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: 276 Temperature: 1.050000 Total energy: -460.824616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.824616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.946978 (E_RNA) where: Base-Base interactions energy: -314.406 where: short stacking energy: -148.830 Base-Backbone interact. energy: -0.007 local terms energy: -146.533373 where: bonds (distance) C4'-P energy: -22.541 bonds (distance) P-C4' energy: -26.199 flat angles C4'-P-C4' energy: -32.340 flat angles P-C4'-P energy: -22.992 tors. eta vs tors. theta energy: -42.462 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -453.037349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.037349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.213431 (E_RNA) where: Base-Base interactions energy: -309.831 where: short stacking energy: -149.059 Base-Backbone interact. energy: -0.026 local terms energy: -143.356069 where: bonds (distance) C4'-P energy: -26.104 bonds (distance) P-C4' energy: -21.948 flat angles C4'-P-C4' energy: -29.547 flat angles P-C4'-P energy: -23.497 tors. eta vs tors. theta energy: -42.259 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -409.838518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.838518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.952074 (E_RNA) where: Base-Base interactions energy: -283.103 where: short stacking energy: -128.453 Base-Backbone interact. energy: -0.639 local terms energy: -126.209682 where: bonds (distance) C4'-P energy: -21.039 bonds (distance) P-C4' energy: -18.151 flat angles C4'-P-C4' energy: -28.946 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: -38.524 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -418.266634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.266634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.356566 (E_RNA) where: Base-Base interactions energy: -285.051 where: short stacking energy: -127.016 Base-Backbone interact. energy: -0.225 local terms energy: -133.080494 where: bonds (distance) C4'-P energy: -23.584 bonds (distance) P-C4' energy: -23.008 flat angles C4'-P-C4' energy: -30.380 flat angles P-C4'-P energy: -18.092 tors. eta vs tors. theta energy: -38.016 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -320.478634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.478634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.667366 (E_RNA) where: Base-Base interactions energy: -217.522 where: short stacking energy: -108.785 Base-Backbone interact. energy: -0.101 local terms energy: -103.044372 where: bonds (distance) C4'-P energy: -13.051 bonds (distance) P-C4' energy: -28.523 flat angles C4'-P-C4' energy: -23.409 flat angles P-C4'-P energy: -10.005 tors. eta vs tors. theta energy: -28.055 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: 9 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -341.858668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.858668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.865917 (E_RNA) where: Base-Base interactions energy: -238.250 where: short stacking energy: -108.186 Base-Backbone interact. energy: -0.697 local terms energy: -102.918061 where: bonds (distance) C4'-P energy: -22.619 bonds (distance) P-C4' energy: -19.998 flat angles C4'-P-C4' energy: -21.025 flat angles P-C4'-P energy: -12.473 tors. eta vs tors. theta energy: -26.802 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: 276 Temperature: 1.350000 Total energy: -275.471603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.471603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.534978 (E_RNA) where: Base-Base interactions energy: -186.857 where: short stacking energy: -79.119 Base-Backbone interact. energy: -0.396 local terms energy: -88.282804 where: bonds (distance) C4'-P energy: -20.706 bonds (distance) P-C4' energy: -14.736 flat angles C4'-P-C4' energy: -24.880 flat angles P-C4'-P energy: -16.533 tors. eta vs tors. theta energy: -11.427 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: 5 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -489.734544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.734544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.736505 (E_RNA) where: Base-Base interactions energy: -334.489 where: short stacking energy: -154.339 Base-Backbone interact. energy: -0.014 local terms energy: -155.232948 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -30.198 flat angles C4'-P-C4' energy: -31.554 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -44.734 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: 277 Temperature: 0.950000 Total energy: -467.514119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.514119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.543589 (E_RNA) where: Base-Base interactions energy: -320.857 where: short stacking energy: -146.652 Base-Backbone interact. energy: -0.239 local terms energy: -146.447253 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -24.617 flat angles C4'-P-C4' energy: -27.764 flat angles P-C4'-P energy: -24.399 tors. eta vs tors. theta energy: -44.564 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: 6 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -480.594154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.594154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.641586 (E_RNA) where: Base-Base interactions energy: -329.519 where: short stacking energy: -148.198 Base-Backbone interact. energy: -0.003 local terms energy: -151.119950 where: bonds (distance) C4'-P energy: -27.065 bonds (distance) P-C4' energy: -26.560 flat angles C4'-P-C4' energy: -32.784 flat angles P-C4'-P energy: -17.829 tors. eta vs tors. theta energy: -46.882 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: 7 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -472.417797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.417797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.485165 (E_RNA) where: Base-Base interactions energy: -324.531 where: short stacking energy: -156.520 Base-Backbone interact. energy: -0.309 local terms energy: -147.645290 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -25.401 flat angles C4'-P-C4' energy: -28.937 flat angles P-C4'-P energy: -19.759 tors. eta vs tors. theta energy: -45.997 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: 4 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -450.101427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.101427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.266084 (E_RNA) where: Base-Base interactions energy: -311.536 where: short stacking energy: -147.716 Base-Backbone interact. energy: -0.689 local terms energy: -138.041589 where: bonds (distance) C4'-P energy: -19.859 bonds (distance) P-C4' energy: -23.235 flat angles C4'-P-C4' energy: -34.176 flat angles P-C4'-P energy: -18.973 tors. eta vs tors. theta energy: -41.799 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: 8 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -426.784381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.784381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.980429 (E_RNA) where: Base-Base interactions energy: -282.254 where: short stacking energy: -135.287 Base-Backbone interact. energy: -0.021 local terms energy: -144.704956 where: bonds (distance) C4'-P energy: -30.423 bonds (distance) P-C4' energy: -22.675 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -39.757 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: 1 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -410.535340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.535340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.570237 (E_RNA) where: Base-Base interactions energy: -277.977 where: short stacking energy: -136.452 Base-Backbone interact. energy: -0.271 local terms energy: -132.322318 where: bonds (distance) C4'-P energy: -23.487 bonds (distance) P-C4' energy: -22.631 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -19.346 tors. eta vs tors. theta energy: -37.862 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -355.140858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.140858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.215763 (E_RNA) where: Base-Base interactions energy: -232.558 where: short stacking energy: -109.368 Base-Backbone interact. energy: -0.137 local terms energy: -122.520517 where: bonds (distance) C4'-P energy: -27.823 bonds (distance) P-C4' energy: -21.588 flat angles C4'-P-C4' energy: -25.821 flat angles P-C4'-P energy: -19.403 tors. eta vs tors. theta energy: -27.885 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: 2 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -318.426163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.426163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.547887 (E_RNA) where: Base-Base interactions energy: -216.945 where: short stacking energy: -94.312 Base-Backbone interact. energy: -0.849 local terms energy: -100.753877 where: bonds (distance) C4'-P energy: -20.303 bonds (distance) P-C4' energy: -29.951 flat angles C4'-P-C4' energy: -23.573 flat angles P-C4'-P energy: -7.842 tors. eta vs tors. theta energy: -19.085 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: 10 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -269.800592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.800592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.919607 (E_RNA) where: Base-Base interactions energy: -177.981 where: short stacking energy: -84.904 Base-Backbone interact. energy: 0.332 local terms energy: -92.271405 where: bonds (distance) C4'-P energy: -18.832 bonds (distance) P-C4' energy: -23.203 flat angles C4'-P-C4' energy: -18.706 flat angles P-C4'-P energy: -15.129 tors. eta vs tors. theta energy: -16.402 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: 5 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -499.610614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.610614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.796915 (E_RNA) where: Base-Base interactions energy: -338.715 where: short stacking energy: -154.746 Base-Backbone interact. energy: -0.193 local terms energy: -160.888526 where: bonds (distance) C4'-P energy: -28.258 bonds (distance) P-C4' energy: -27.790 flat angles C4'-P-C4' energy: -30.316 flat angles P-C4'-P energy: -25.672 tors. eta vs tors. theta energy: -48.853 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -477.375194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.375194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.420426 (E_RNA) where: Base-Base interactions energy: -336.081 where: short stacking energy: -158.831 Base-Backbone interact. energy: -0.017 local terms energy: -141.322207 where: bonds (distance) C4'-P energy: -25.056 bonds (distance) P-C4' energy: -25.751 flat angles C4'-P-C4' energy: -28.464 flat angles P-C4'-P energy: -19.618 tors. eta vs tors. theta energy: -42.433 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -479.513327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.513327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.641418 (E_RNA) where: Base-Base interactions energy: -322.197 where: short stacking energy: -150.029 Base-Backbone interact. energy: -0.672 local terms energy: -156.772362 where: bonds (distance) C4'-P energy: -29.493 bonds (distance) P-C4' energy: -31.401 flat angles C4'-P-C4' energy: -28.610 flat angles P-C4'-P energy: -21.016 tors. eta vs tors. theta energy: -46.252 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: 6 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -457.768972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.768972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.774777 (E_RNA) where: Base-Base interactions energy: -316.252 where: short stacking energy: -139.232 Base-Backbone interact. energy: -0.010 local terms energy: -141.512380 where: bonds (distance) C4'-P energy: -26.609 bonds (distance) P-C4' energy: -23.545 flat angles C4'-P-C4' energy: -30.628 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -39.025 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -433.785560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.785560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.794630 (E_RNA) where: Base-Base interactions energy: -296.386 where: short stacking energy: -134.809 Base-Backbone interact. energy: -0.144 local terms energy: -137.265109 where: bonds (distance) C4'-P energy: -19.121 bonds (distance) P-C4' energy: -29.319 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -18.509 tors. eta vs tors. theta energy: -39.752 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: 8 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -402.674520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.674520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.686085 (E_RNA) where: Base-Base interactions energy: -277.323 where: short stacking energy: -131.643 Base-Backbone interact. energy: -0.518 local terms energy: -124.845729 where: bonds (distance) C4'-P energy: -26.013 bonds (distance) P-C4' energy: -23.844 flat angles C4'-P-C4' energy: -23.670 flat angles P-C4'-P energy: -18.210 tors. eta vs tors. theta energy: -33.109 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -400.970098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.970098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.993207 (E_RNA) where: Base-Base interactions energy: -270.227 where: short stacking energy: -128.255 Base-Backbone interact. energy: -0.016 local terms energy: -130.749550 where: bonds (distance) C4'-P energy: -29.006 bonds (distance) P-C4' energy: -25.398 flat angles C4'-P-C4' energy: -23.066 flat angles P-C4'-P energy: -17.456 tors. eta vs tors. theta energy: -35.824 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: 9 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -360.128863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.128863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.211138 (E_RNA) where: Base-Base interactions energy: -240.753 where: short stacking energy: -112.495 Base-Backbone interact. energy: -0.738 local terms energy: -118.720695 where: bonds (distance) C4'-P energy: -24.267 bonds (distance) P-C4' energy: -25.888 flat angles C4'-P-C4' energy: -24.896 flat angles P-C4'-P energy: -15.470 tors. eta vs tors. theta energy: -28.200 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -312.016243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.016243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.268120 (E_RNA) where: Base-Base interactions energy: -207.983 where: short stacking energy: -97.527 Base-Backbone interact. energy: -0.603 local terms energy: -103.682598 where: bonds (distance) C4'-P energy: -20.469 bonds (distance) P-C4' energy: -21.289 flat angles C4'-P-C4' energy: -22.960 flat angles P-C4'-P energy: -16.097 tors. eta vs tors. theta energy: -22.868 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: 10, replica: 10 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -300.137362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.137362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.311000 (E_RNA) where: Base-Base interactions energy: -194.064 where: short stacking energy: -94.576 Base-Backbone interact. energy: -0.469 local terms energy: -105.777473 where: bonds (distance) C4'-P energy: -20.309 bonds (distance) P-C4' energy: -17.964 flat angles C4'-P-C4' energy: -27.230 flat angles P-C4'-P energy: -14.816 tors. eta vs tors. theta energy: -25.457 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: 5 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -491.511049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.511049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.578285 (E_RNA) where: Base-Base interactions energy: -334.843 where: short stacking energy: -155.363 Base-Backbone interact. energy: -0.976 local terms energy: -155.759291 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -30.122 flat angles C4'-P-C4' energy: -33.390 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -45.383 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: 3 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -487.181554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.181554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.181554 (E_RNA) where: Base-Base interactions energy: -333.480 where: short stacking energy: -156.456 Base-Backbone interact. energy: -0.004 local terms energy: -153.698356 where: bonds (distance) C4'-P energy: -23.744 bonds (distance) P-C4' energy: -28.465 flat angles C4'-P-C4' energy: -31.412 flat angles P-C4'-P energy: -21.355 tors. eta vs tors. theta energy: -48.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -476.384836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.384836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.531036 (E_RNA) where: Base-Base interactions energy: -329.162 where: short stacking energy: -151.492 Base-Backbone interact. energy: -0.219 local terms energy: -147.149857 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -24.974 flat angles C4'-P-C4' energy: -31.045 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -43.037 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: 6 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -468.350949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.350949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.427342 (E_RNA) where: Base-Base interactions energy: -321.745 where: short stacking energy: -150.487 Base-Backbone interact. energy: -0.123 local terms energy: -146.558998 where: bonds (distance) C4'-P energy: -27.127 bonds (distance) P-C4' energy: -23.148 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -42.713 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -423.198878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.198878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.216709 (E_RNA) where: Base-Base interactions energy: -288.280 where: short stacking energy: -128.605 Base-Backbone interact. energy: 0.363 local terms energy: -135.299763 where: bonds (distance) C4'-P energy: -26.559 bonds (distance) P-C4' energy: -28.295 flat angles C4'-P-C4' energy: -30.584 flat angles P-C4'-P energy: -14.314 tors. eta vs tors. theta energy: -35.547 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -449.719045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.719045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.881816 (E_RNA) where: Base-Base interactions energy: -296.896 where: short stacking energy: -136.992 Base-Backbone interact. energy: -0.401 local terms energy: -152.584429 where: bonds (distance) C4'-P energy: -29.033 bonds (distance) P-C4' energy: -32.488 flat angles C4'-P-C4' energy: -31.005 flat angles P-C4'-P energy: -20.131 tors. eta vs tors. theta energy: -39.928 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -392.651307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.651307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.832972 (E_RNA) where: Base-Base interactions energy: -257.539 where: short stacking energy: -114.160 Base-Backbone interact. energy: -1.122 local terms energy: -134.171942 where: bonds (distance) C4'-P energy: -26.403 bonds (distance) P-C4' energy: -26.446 flat angles C4'-P-C4' energy: -26.412 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -30.713 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -345.433039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.433039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.562336 (E_RNA) where: Base-Base interactions energy: -226.015 where: short stacking energy: -105.473 Base-Backbone interact. energy: -0.698 local terms energy: -118.849430 where: bonds (distance) C4'-P energy: -24.953 bonds (distance) P-C4' energy: -19.832 flat angles C4'-P-C4' energy: -30.812 flat angles P-C4'-P energy: -17.531 tors. eta vs tors. theta energy: -25.722 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: 2 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -315.073638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.073638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.075166 (E_RNA) where: Base-Base interactions energy: -201.930 where: short stacking energy: -93.942 Base-Backbone interact. energy: -0.288 local terms energy: -112.856963 where: bonds (distance) C4'-P energy: -26.830 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -26.196 flat angles P-C4'-P energy: -13.565 tors. eta vs tors. theta energy: -19.798 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -276.084749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.084749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.201097 (E_RNA) where: Base-Base interactions energy: -180.166 where: short stacking energy: -85.030 Base-Backbone interact. energy: 0.426 local terms energy: -96.461006 where: bonds (distance) C4'-P energy: -28.611 bonds (distance) P-C4' energy: -24.443 flat angles C4'-P-C4' energy: -16.607 flat angles P-C4'-P energy: -9.399 tors. eta vs tors. theta energy: -17.401 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: 5 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -498.233682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.233682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.233682 (E_RNA) where: Base-Base interactions energy: -345.225 where: short stacking energy: -158.799 Base-Backbone interact. energy: -0.064 local terms energy: -152.944634 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -30.453 flat angles C4'-P-C4' energy: -31.946 flat angles P-C4'-P energy: -18.081 tors. eta vs tors. theta energy: -46.101 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: 2, replica: 3 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -486.858329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.858329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.906367 (E_RNA) where: Base-Base interactions energy: -330.303 where: short stacking energy: -153.321 Base-Backbone interact. energy: 0.108 local terms energy: -156.710813 where: bonds (distance) C4'-P energy: -29.636 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -26.217 tors. eta vs tors. theta energy: -44.098 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: 280 Temperature: 1.000000 Total energy: -481.767392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.767392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.767392 (E_RNA) where: Base-Base interactions energy: -336.562 where: short stacking energy: -156.468 Base-Backbone interact. energy: -0.164 local terms energy: -145.041397 where: bonds (distance) C4'-P energy: -21.495 bonds (distance) P-C4' energy: -31.330 flat angles C4'-P-C4' energy: -28.716 flat angles P-C4'-P energy: -18.478 tors. eta vs tors. theta energy: -45.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -437.507647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.507647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.507647 (E_RNA) where: Base-Base interactions energy: -296.369 where: short stacking energy: -138.040 Base-Backbone interact. energy: -0.060 local terms energy: -141.078237 where: bonds (distance) C4'-P energy: -20.056 bonds (distance) P-C4' energy: -29.545 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -19.898 tors. eta vs tors. theta energy: -40.977 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -453.226778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.226778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.239424 (E_RNA) where: Base-Base interactions energy: -318.374 where: short stacking energy: -147.217 Base-Backbone interact. energy: -0.199 local terms energy: -134.666069 where: bonds (distance) C4'-P energy: -19.690 bonds (distance) P-C4' energy: -27.383 flat angles C4'-P-C4' energy: -27.251 flat angles P-C4'-P energy: -18.051 tors. eta vs tors. theta energy: -42.292 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -404.518682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.518682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.524054 (E_RNA) where: Base-Base interactions energy: -283.043 where: short stacking energy: -125.058 Base-Backbone interact. energy: -0.452 local terms energy: -121.029527 where: bonds (distance) C4'-P energy: -27.935 bonds (distance) P-C4' energy: -16.923 flat angles C4'-P-C4' energy: -27.870 flat angles P-C4'-P energy: -14.001 tors. eta vs tors. theta energy: -34.301 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -403.419352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.419352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.435720 (E_RNA) where: Base-Base interactions energy: -282.421 where: short stacking energy: -123.508 Base-Backbone interact. energy: -0.147 local terms energy: -120.867274 where: bonds (distance) C4'-P energy: -15.044 bonds (distance) P-C4' energy: -20.307 flat angles C4'-P-C4' energy: -27.391 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -36.619 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -331.945193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.945193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.045784 (E_RNA) where: Base-Base interactions energy: -216.994 where: short stacking energy: -91.163 Base-Backbone interact. energy: 4.184 local terms energy: -119.235539 where: bonds (distance) C4'-P energy: -25.017 bonds (distance) P-C4' energy: -25.572 flat angles C4'-P-C4' energy: -24.112 flat angles P-C4'-P energy: -19.206 tors. eta vs tors. theta energy: -25.329 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: 2 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -345.820864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.820864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.055831 (E_RNA) where: Base-Base interactions energy: -232.194 where: short stacking energy: -112.107 Base-Backbone interact. energy: -0.339 local terms energy: -113.522559 where: bonds (distance) C4'-P energy: -24.572 bonds (distance) P-C4' energy: -21.965 flat angles C4'-P-C4' energy: -20.815 flat angles P-C4'-P energy: -16.606 tors. eta vs tors. theta energy: -29.564 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -290.020172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.020172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.075386 (E_RNA) where: Base-Base interactions energy: -179.331 where: short stacking energy: -71.825 Base-Backbone interact. energy: -0.965 local terms energy: -109.780022 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -27.019 flat angles C4'-P-C4' energy: -19.908 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: -13.462 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -490.485391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.485391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.583364 (E_RNA) where: Base-Base interactions energy: -333.362 where: short stacking energy: -156.936 Base-Backbone interact. energy: -0.555 local terms energy: -156.666386 where: bonds (distance) C4'-P energy: -25.575 bonds (distance) P-C4' energy: -28.892 flat angles C4'-P-C4' energy: -32.045 flat angles P-C4'-P energy: -23.648 tors. eta vs tors. theta energy: -46.506 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: 3 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -487.886625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.886625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.963079 (E_RNA) where: Base-Base interactions energy: -336.686 where: short stacking energy: -153.407 Base-Backbone interact. energy: 0.323 local terms energy: -151.600810 where: bonds (distance) C4'-P energy: -26.374 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -27.759 flat angles P-C4'-P energy: -22.516 tors. eta vs tors. theta energy: -46.492 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -476.987556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.987556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.388606 (E_RNA) where: Base-Base interactions energy: -317.732 where: short stacking energy: -154.305 Base-Backbone interact. energy: -0.039 local terms energy: -159.617573 where: bonds (distance) C4'-P energy: -29.379 bonds (distance) P-C4' energy: -27.316 flat angles C4'-P-C4' energy: -34.895 flat angles P-C4'-P energy: -21.984 tors. eta vs tors. theta energy: -46.043 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: 4, replica: 1 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -464.738413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.738413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.748805 (E_RNA) where: Base-Base interactions energy: -320.285 where: short stacking energy: -150.967 Base-Backbone interact. energy: -0.082 local terms energy: -144.382284 where: bonds (distance) C4'-P energy: -20.582 bonds (distance) P-C4' energy: -24.939 flat angles C4'-P-C4' energy: -31.233 flat angles P-C4'-P energy: -24.856 tors. eta vs tors. theta energy: -42.772 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -425.832697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.832697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.189960 (E_RNA) where: Base-Base interactions energy: -276.955 where: short stacking energy: -127.519 Base-Backbone interact. energy: -0.003 local terms energy: -149.232661 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -29.378 flat angles C4'-P-C4' energy: -29.119 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -41.061 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -419.315830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.315830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.315830 (E_RNA) where: Base-Base interactions energy: -283.521 where: short stacking energy: -131.276 Base-Backbone interact. energy: 0.508 local terms energy: -136.302881 where: bonds (distance) C4'-P energy: -27.881 bonds (distance) P-C4' energy: -25.533 flat angles C4'-P-C4' energy: -30.060 flat angles P-C4'-P energy: -14.116 tors. eta vs tors. theta energy: -38.713 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -388.334511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.334511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.472455 (E_RNA) where: Base-Base interactions energy: -274.266 where: short stacking energy: -115.379 Base-Backbone interact. energy: -0.247 local terms energy: -113.959558 where: bonds (distance) C4'-P energy: -24.605 bonds (distance) P-C4' energy: -15.146 flat angles C4'-P-C4' energy: -24.574 flat angles P-C4'-P energy: -15.960 tors. eta vs tors. theta energy: -33.674 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -335.065603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.065603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.243674 (E_RNA) where: Base-Base interactions energy: -221.248 where: short stacking energy: -103.103 Base-Backbone interact. energy: -0.410 local terms energy: -113.586193 where: bonds (distance) C4'-P energy: -25.015 bonds (distance) P-C4' energy: -19.547 flat angles C4'-P-C4' energy: -21.108 flat angles P-C4'-P energy: -18.895 tors. eta vs tors. theta energy: -29.022 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -324.620653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.620653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.888896 (E_RNA) where: Base-Base interactions energy: -219.907 where: short stacking energy: -95.227 Base-Backbone interact. energy: -0.187 local terms energy: -104.794552 where: bonds (distance) C4'-P energy: -17.951 bonds (distance) P-C4' energy: -16.243 flat angles C4'-P-C4' energy: -25.613 flat angles P-C4'-P energy: -22.028 tors. eta vs tors. theta energy: -22.960 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: 10, replica: 10 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -274.620043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.620043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.692424 (E_RNA) where: Base-Base interactions energy: -180.202 where: short stacking energy: -76.304 Base-Backbone interact. energy: -0.332 local terms energy: -94.158079 where: bonds (distance) C4'-P energy: -20.368 bonds (distance) P-C4' energy: -23.691 flat angles C4'-P-C4' energy: -23.351 flat angles P-C4'-P energy: -13.542 tors. eta vs tors. theta energy: -13.207 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -491.112463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.112463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.136828 (E_RNA) where: Base-Base interactions energy: -346.352 where: short stacking energy: -154.131 Base-Backbone interact. energy: -0.180 local terms energy: -144.604320 where: bonds (distance) C4'-P energy: -26.150 bonds (distance) P-C4' energy: -25.887 flat angles C4'-P-C4' energy: -29.412 flat angles P-C4'-P energy: -18.249 tors. eta vs tors. theta energy: -44.906 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: 5 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -486.385582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.385582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.442715 (E_RNA) where: Base-Base interactions energy: -331.449 where: short stacking energy: -153.287 Base-Backbone interact. energy: -0.045 local terms energy: -154.949471 where: bonds (distance) C4'-P energy: -25.778 bonds (distance) P-C4' energy: -31.866 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: -47.180 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: 282 Temperature: 1.000000 Total energy: -471.249736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.249736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.292942 (E_RNA) where: Base-Base interactions energy: -324.230 where: short stacking energy: -148.550 Base-Backbone interact. energy: 0.414 local terms energy: -147.477584 where: bonds (distance) C4'-P energy: -28.556 bonds (distance) P-C4' energy: -26.117 flat angles C4'-P-C4' energy: -26.963 flat angles P-C4'-P energy: -18.620 tors. eta vs tors. theta energy: -47.221 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: 7 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -464.149698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.149698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.149698 (E_RNA) where: Base-Base interactions energy: -315.280 where: short stacking energy: -138.623 Base-Backbone interact. energy: -0.134 local terms energy: -148.735788 where: bonds (distance) C4'-P energy: -29.259 bonds (distance) P-C4' energy: -23.213 flat angles C4'-P-C4' energy: -27.977 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: -45.877 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: 5, replica: 6 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -428.572247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.572247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.639461 (E_RNA) where: Base-Base interactions energy: -290.022 where: short stacking energy: -130.515 Base-Backbone interact. energy: -0.505 local terms energy: -138.112545 where: bonds (distance) C4'-P energy: -25.467 bonds (distance) P-C4' energy: -19.717 flat angles C4'-P-C4' energy: -30.016 flat angles P-C4'-P energy: -21.386 tors. eta vs tors. theta energy: -41.527 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -389.381548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.381548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.451691 (E_RNA) where: Base-Base interactions energy: -257.164 where: short stacking energy: -112.720 Base-Backbone interact. energy: -0.116 local terms energy: -132.171601 where: bonds (distance) C4'-P energy: -27.438 bonds (distance) P-C4' energy: -22.308 flat angles C4'-P-C4' energy: -29.583 flat angles P-C4'-P energy: -22.818 tors. eta vs tors. theta energy: -30.024 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -417.254499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.254499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.371299 (E_RNA) where: Base-Base interactions energy: -292.522 where: short stacking energy: -131.556 Base-Backbone interact. energy: -0.385 local terms energy: -124.464253 where: bonds (distance) C4'-P energy: -21.265 bonds (distance) P-C4' energy: -24.460 flat angles C4'-P-C4' energy: -26.061 flat angles P-C4'-P energy: -18.130 tors. eta vs tors. theta energy: -34.548 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: 2 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -294.503536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.503536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.751247 (E_RNA) where: Base-Base interactions energy: -195.423 where: short stacking energy: -80.510 Base-Backbone interact. energy: -0.351 local terms energy: -98.976591 where: bonds (distance) C4'-P energy: -24.022 bonds (distance) P-C4' energy: -25.549 flat angles C4'-P-C4' energy: -22.717 flat angles P-C4'-P energy: -14.115 tors. eta vs tors. theta energy: -12.574 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: 9, replica: 9 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -278.967067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.967067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.425486 (E_RNA) where: Base-Base interactions energy: -180.071 where: short stacking energy: -81.760 Base-Backbone interact. energy: -0.465 local terms energy: -98.889648 where: bonds (distance) C4'-P energy: -19.234 bonds (distance) P-C4' energy: -25.177 flat angles C4'-P-C4' energy: -24.342 flat angles P-C4'-P energy: -12.287 tors. eta vs tors. theta energy: -17.850 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: 10, replica: 10 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -297.397477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.397477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.583920 (E_RNA) where: Base-Base interactions energy: -190.999 where: short stacking energy: -84.449 Base-Backbone interact. energy: -0.739 local terms energy: -105.845278 where: bonds (distance) C4'-P energy: -28.084 bonds (distance) P-C4' energy: -25.157 flat angles C4'-P-C4' energy: -21.211 flat angles P-C4'-P energy: -19.146 tors. eta vs tors. theta energy: -12.247 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -489.884750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.884750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.094060 (E_RNA) where: Base-Base interactions energy: -329.155 where: short stacking energy: -151.153 Base-Backbone interact. energy: -0.289 local terms energy: -160.650681 where: bonds (distance) C4'-P energy: -29.286 bonds (distance) P-C4' energy: -30.629 flat angles C4'-P-C4' energy: -30.690 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -46.257 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: 283 Temperature: 0.950000 Total energy: -474.188663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.188663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.254125 (E_RNA) where: Base-Base interactions energy: -330.086 where: short stacking energy: -149.472 Base-Backbone interact. energy: -0.200 local terms energy: -143.968552 where: bonds (distance) C4'-P energy: -23.033 bonds (distance) P-C4' energy: -30.837 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -20.395 tors. eta vs tors. theta energy: -39.598 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: 5 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -469.067008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.067008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.098438 (E_RNA) where: Base-Base interactions energy: -319.518 where: short stacking energy: -147.477 Base-Backbone interact. energy: -0.005 local terms energy: -149.575329 where: bonds (distance) C4'-P energy: -28.593 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -27.304 flat angles P-C4'-P energy: -21.243 tors. eta vs tors. theta energy: -45.372 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -457.337649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.337649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.345873 (E_RNA) where: Base-Base interactions energy: -311.514 where: short stacking energy: -148.108 Base-Backbone interact. energy: -0.316 local terms energy: -145.516085 where: bonds (distance) C4'-P energy: -24.747 bonds (distance) P-C4' energy: -26.925 flat angles C4'-P-C4' energy: -32.504 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: -40.672 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: 283 Temperature: 1.100000 Total energy: -421.645797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.645797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.720092 (E_RNA) where: Base-Base interactions energy: -283.076 where: short stacking energy: -140.564 Base-Backbone interact. energy: 0.561 local terms energy: -139.205070 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -25.230 flat angles C4'-P-C4' energy: -27.650 flat angles P-C4'-P energy: -20.666 tors. eta vs tors. theta energy: -38.684 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -402.758629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.758629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.769980 (E_RNA) where: Base-Base interactions energy: -270.663 where: short stacking energy: -125.248 Base-Backbone interact. energy: -0.732 local terms energy: -131.375597 where: bonds (distance) C4'-P energy: -25.412 bonds (distance) P-C4' energy: -24.036 flat angles C4'-P-C4' energy: -29.023 flat angles P-C4'-P energy: -19.979 tors. eta vs tors. theta energy: -32.926 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -386.411153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.411153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.538987 (E_RNA) where: Base-Base interactions energy: -263.685 where: short stacking energy: -114.039 Base-Backbone interact. energy: -0.090 local terms energy: -122.763281 where: bonds (distance) C4'-P energy: -25.678 bonds (distance) P-C4' energy: -24.849 flat angles C4'-P-C4' energy: -24.709 flat angles P-C4'-P energy: -17.064 tors. eta vs tors. theta energy: -30.463 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: 2 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -300.314838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.314838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.416889 (E_RNA) where: Base-Base interactions energy: -205.666 where: short stacking energy: -104.195 Base-Backbone interact. energy: -0.249 local terms energy: -94.501339 where: bonds (distance) C4'-P energy: -25.380 bonds (distance) P-C4' energy: -24.310 flat angles C4'-P-C4' energy: -19.440 flat angles P-C4'-P energy: -7.094 tors. eta vs tors. theta energy: -18.277 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -291.205836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.205836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.205836 (E_RNA) where: Base-Base interactions energy: -180.867 where: short stacking energy: -84.891 Base-Backbone interact. energy: -0.106 local terms energy: -110.232620 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -30.981 flat angles C4'-P-C4' energy: -18.239 flat angles P-C4'-P energy: -19.228 tors. eta vs tors. theta energy: -19.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -296.189847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.189847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.354176 (E_RNA) where: Base-Base interactions energy: -198.906 where: short stacking energy: -87.717 Base-Backbone interact. energy: -0.235 local terms energy: -97.213184 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -13.036 flat angles C4'-P-C4' energy: -24.689 flat angles P-C4'-P energy: -18.090 tors. eta vs tors. theta energy: -17.081 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: 3 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -489.822547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.822547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.843708 (E_RNA) where: Base-Base interactions energy: -336.444 where: short stacking energy: -160.522 Base-Backbone interact. energy: -0.005 local terms energy: -153.393925 where: bonds (distance) C4'-P energy: -21.528 bonds (distance) P-C4' energy: -30.971 flat angles C4'-P-C4' energy: -31.504 flat angles P-C4'-P energy: -23.204 tors. eta vs tors. theta energy: -46.187 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -477.150640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.150640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.179402 (E_RNA) where: Base-Base interactions energy: -325.950 where: short stacking energy: -145.917 Base-Backbone interact. energy: -0.553 local terms energy: -150.675942 where: bonds (distance) C4'-P energy: -30.621 bonds (distance) P-C4' energy: -23.813 flat angles C4'-P-C4' energy: -31.353 flat angles P-C4'-P energy: -19.576 tors. eta vs tors. theta energy: -45.314 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: 5 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -477.012393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.012393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.064152 (E_RNA) where: Base-Base interactions energy: -330.096 where: short stacking energy: -159.397 Base-Backbone interact. energy: -0.072 local terms energy: -146.896630 where: bonds (distance) C4'-P energy: -23.140 bonds (distance) P-C4' energy: -23.352 flat angles C4'-P-C4' energy: -35.068 flat angles P-C4'-P energy: -18.947 tors. eta vs tors. theta energy: -46.390 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -464.734888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.734888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.843574 (E_RNA) where: Base-Base interactions energy: -315.861 where: short stacking energy: -137.717 Base-Backbone interact. energy: -0.225 local terms energy: -148.756911 where: bonds (distance) C4'-P energy: -29.805 bonds (distance) P-C4' energy: -29.074 flat angles C4'-P-C4' energy: -28.142 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -41.582 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -446.343878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.343878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.429765 (E_RNA) where: Base-Base interactions energy: -308.674 where: short stacking energy: -135.179 Base-Backbone interact. energy: 0.305 local terms energy: -138.060523 where: bonds (distance) C4'-P energy: -17.724 bonds (distance) P-C4' energy: -29.452 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -17.860 tors. eta vs tors. theta energy: -41.635 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: 6 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -421.133841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.133841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.274350 (E_RNA) where: Base-Base interactions energy: -284.300 where: short stacking energy: -131.093 Base-Backbone interact. energy: -0.120 local terms energy: -136.854108 where: bonds (distance) C4'-P energy: -29.997 bonds (distance) P-C4' energy: -24.225 flat angles C4'-P-C4' energy: -28.508 flat angles P-C4'-P energy: -17.396 tors. eta vs tors. theta energy: -36.728 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -377.769342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.769342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.962238 (E_RNA) where: Base-Base interactions energy: -261.543 where: short stacking energy: -114.864 Base-Backbone interact. energy: -0.231 local terms energy: -116.188394 where: bonds (distance) C4'-P energy: -17.147 bonds (distance) P-C4' energy: -26.891 flat angles C4'-P-C4' energy: -19.536 flat angles P-C4'-P energy: -21.324 tors. eta vs tors. theta energy: -31.291 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: 2 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -316.687568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.687568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.928842 (E_RNA) where: Base-Base interactions energy: -211.957 where: short stacking energy: -97.890 Base-Backbone interact. energy: -0.381 local terms energy: -104.591065 where: bonds (distance) C4'-P energy: -19.774 bonds (distance) P-C4' energy: -25.185 flat angles C4'-P-C4' energy: -20.590 flat angles P-C4'-P energy: -17.877 tors. eta vs tors. theta energy: -21.165 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: 9, replica: 9 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -265.015588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.015588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.195609 (E_RNA) where: Base-Base interactions energy: -171.028 where: short stacking energy: -67.393 Base-Backbone interact. energy: 0.252 local terms energy: -94.419733 where: bonds (distance) C4'-P energy: -18.259 bonds (distance) P-C4' energy: -21.290 flat angles C4'-P-C4' energy: -22.085 flat angles P-C4'-P energy: -18.500 tors. eta vs tors. theta energy: -14.286 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -313.525227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.525227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.897572 (E_RNA) where: Base-Base interactions energy: -205.906 where: short stacking energy: -88.557 Base-Backbone interact. energy: 0.823 local terms energy: -108.814248 where: bonds (distance) C4'-P energy: -26.741 bonds (distance) P-C4' energy: -21.978 flat angles C4'-P-C4' energy: -23.303 flat angles P-C4'-P energy: -18.149 tors. eta vs tors. theta energy: -18.644 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: 1, replica: 3 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -494.026241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.026241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.053680 (E_RNA) where: Base-Base interactions energy: -347.280 where: short stacking energy: -162.158 Base-Backbone interact. energy: -0.282 local terms energy: -146.491916 where: bonds (distance) C4'-P energy: -26.219 bonds (distance) P-C4' energy: -24.470 flat angles C4'-P-C4' energy: -29.120 flat angles P-C4'-P energy: -19.938 tors. eta vs tors. theta energy: -46.744 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: 285 Temperature: 0.950000 Total energy: -482.061743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.061743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.061743 (E_RNA) where: Base-Base interactions energy: -326.535 where: short stacking energy: -146.270 Base-Backbone interact. energy: 0.198 local terms energy: -155.724992 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -32.514 flat angles P-C4'-P energy: -24.457 tors. eta vs tors. theta energy: -43.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -475.630466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.630466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.714191 (E_RNA) where: Base-Base interactions energy: -328.780 where: short stacking energy: -157.231 Base-Backbone interact. energy: -0.062 local terms energy: -146.873011 where: bonds (distance) C4'-P energy: -24.354 bonds (distance) P-C4' energy: -30.837 flat angles C4'-P-C4' energy: -31.926 flat angles P-C4'-P energy: -16.989 tors. eta vs tors. theta energy: -42.767 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -462.487733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.487733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.487884 (E_RNA) where: Base-Base interactions energy: -322.862 where: short stacking energy: -149.275 Base-Backbone interact. energy: -0.181 local terms energy: -139.444851 where: bonds (distance) C4'-P energy: -20.793 bonds (distance) P-C4' energy: -24.562 flat angles C4'-P-C4' energy: -30.910 flat angles P-C4'-P energy: -19.741 tors. eta vs tors. theta energy: -43.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -461.902485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.902485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.902485 (E_RNA) where: Base-Base interactions energy: -321.980 where: short stacking energy: -147.211 Base-Backbone interact. energy: -0.775 local terms energy: -139.147625 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -27.998 flat angles C4'-P-C4' energy: -21.823 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -45.345 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: 6, replica: 8 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -406.761886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.761886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.966860 (E_RNA) where: Base-Base interactions energy: -280.835 where: short stacking energy: -127.688 Base-Backbone interact. energy: -0.986 local terms energy: -125.145305 where: bonds (distance) C4'-P energy: -24.374 bonds (distance) P-C4' energy: -19.246 flat angles C4'-P-C4' energy: -24.017 flat angles P-C4'-P energy: -18.323 tors. eta vs tors. theta energy: -39.185 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: 6 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -431.189242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.189242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.274108 (E_RNA) where: Base-Base interactions energy: -300.803 where: short stacking energy: -134.764 Base-Backbone interact. energy: 1.135 local terms energy: -131.606363 where: bonds (distance) C4'-P energy: -25.101 bonds (distance) P-C4' energy: -21.662 flat angles C4'-P-C4' energy: -27.702 flat angles P-C4'-P energy: -21.046 tors. eta vs tors. theta energy: -36.095 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: 2 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -319.838395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.838395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.982104 (E_RNA) where: Base-Base interactions energy: -216.815 where: short stacking energy: -102.622 Base-Backbone interact. energy: 0.186 local terms energy: -103.353681 where: bonds (distance) C4'-P energy: -29.686 bonds (distance) P-C4' energy: -17.307 flat angles C4'-P-C4' energy: -22.668 flat angles P-C4'-P energy: -13.004 tors. eta vs tors. theta energy: -20.689 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -276.237552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.237552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.337398 (E_RNA) where: Base-Base interactions energy: -168.577 where: short stacking energy: -78.026 Base-Backbone interact. energy: -1.186 local terms energy: -106.574313 where: bonds (distance) C4'-P energy: -23.240 bonds (distance) P-C4' energy: -25.337 flat angles C4'-P-C4' energy: -28.656 flat angles P-C4'-P energy: -15.921 tors. eta vs tors. theta energy: -13.420 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -326.702383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.702383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.806148 (E_RNA) where: Base-Base interactions energy: -216.220 where: short stacking energy: -94.413 Base-Backbone interact. energy: -0.231 local terms energy: -110.354620 where: bonds (distance) C4'-P energy: -25.765 bonds (distance) P-C4' energy: -19.045 flat angles C4'-P-C4' energy: -25.904 flat angles P-C4'-P energy: -19.856 tors. eta vs tors. theta energy: -19.784 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: 3 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -492.711805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.711805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.841512 (E_RNA) where: Base-Base interactions energy: -335.417 where: short stacking energy: -154.993 Base-Backbone interact. energy: -0.533 local terms energy: -156.891073 where: bonds (distance) C4'-P energy: -26.369 bonds (distance) P-C4' energy: -28.701 flat angles C4'-P-C4' energy: -31.567 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -46.787 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: 5 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -480.095296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.095296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.125927 (E_RNA) where: Base-Base interactions energy: -330.164 where: short stacking energy: -155.356 Base-Backbone interact. energy: -0.080 local terms energy: -149.880991 where: bonds (distance) C4'-P energy: -24.706 bonds (distance) P-C4' energy: -23.548 flat angles C4'-P-C4' energy: -31.473 flat angles P-C4'-P energy: -26.199 tors. eta vs tors. theta energy: -43.955 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: 4 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -480.611006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.611006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.889271 (E_RNA) where: Base-Base interactions energy: -322.847 where: short stacking energy: -150.306 Base-Backbone interact. energy: -0.432 local terms energy: -157.610504 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -29.098 flat angles C4'-P-C4' energy: -33.634 flat angles P-C4'-P energy: -23.394 tors. eta vs tors. theta energy: -47.523 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -457.416473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.416473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.448835 (E_RNA) where: Base-Base interactions energy: -312.169 where: short stacking energy: -140.979 Base-Backbone interact. energy: -0.735 local terms energy: -144.544775 where: bonds (distance) C4'-P energy: -28.825 bonds (distance) P-C4' energy: -25.518 flat angles C4'-P-C4' energy: -27.661 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: -41.420 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -467.356477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.356477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.580392 (E_RNA) where: Base-Base interactions energy: -324.674 where: short stacking energy: -149.919 Base-Backbone interact. energy: 0.706 local terms energy: -143.612796 where: bonds (distance) C4'-P energy: -24.986 bonds (distance) P-C4' energy: -26.049 flat angles C4'-P-C4' energy: -28.820 flat angles P-C4'-P energy: -19.238 tors. eta vs tors. theta energy: -44.520 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: 8 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -393.768975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.768975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.874663 (E_RNA) where: Base-Base interactions energy: -268.609 where: short stacking energy: -118.267 Base-Backbone interact. energy: -0.500 local terms energy: -124.766008 where: bonds (distance) C4'-P energy: -25.976 bonds (distance) P-C4' energy: -19.440 flat angles C4'-P-C4' energy: -25.994 flat angles P-C4'-P energy: -17.568 tors. eta vs tors. theta energy: -35.788 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -437.591972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.591972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.922874 (E_RNA) where: Base-Base interactions energy: -300.515 where: short stacking energy: -135.699 Base-Backbone interact. energy: -0.049 local terms energy: -137.359263 where: bonds (distance) C4'-P energy: -22.538 bonds (distance) P-C4' energy: -25.052 flat angles C4'-P-C4' energy: -28.091 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -40.648 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: 8, replica: 2 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -307.533083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.533083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.614165 (E_RNA) where: Base-Base interactions energy: -197.086 where: short stacking energy: -93.260 Base-Backbone interact. energy: -0.006 local terms energy: -110.522516 where: bonds (distance) C4'-P energy: -27.415 bonds (distance) P-C4' energy: -23.228 flat angles C4'-P-C4' energy: -21.178 flat angles P-C4'-P energy: -16.570 tors. eta vs tors. theta energy: -22.131 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: 10 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -307.857917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.857917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.988982 (E_RNA) where: Base-Base interactions energy: -198.814 where: short stacking energy: -87.267 Base-Backbone interact. energy: -0.386 local terms energy: -108.788496 where: bonds (distance) C4'-P energy: -26.076 bonds (distance) P-C4' energy: -25.857 flat angles C4'-P-C4' energy: -26.849 flat angles P-C4'-P energy: -13.225 tors. eta vs tors. theta energy: -16.781 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: 9 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -287.916608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.916608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.987103 (E_RNA) where: Base-Base interactions energy: -172.282 where: short stacking energy: -76.260 Base-Backbone interact. energy: -0.518 local terms energy: -115.187296 where: bonds (distance) C4'-P energy: -29.368 bonds (distance) P-C4' energy: -22.006 flat angles C4'-P-C4' energy: -27.945 flat angles P-C4'-P energy: -16.541 tors. eta vs tors. theta energy: -19.328 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -487.324908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.324908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.353041 (E_RNA) where: Base-Base interactions energy: -328.416 where: short stacking energy: -159.859 Base-Backbone interact. energy: -0.033 local terms energy: -158.904600 where: bonds (distance) C4'-P energy: -26.211 bonds (distance) P-C4' energy: -30.346 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -47.485 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: 5 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -492.741517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.741517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.754769 (E_RNA) where: Base-Base interactions energy: -340.353 where: short stacking energy: -157.557 Base-Backbone interact. energy: -0.243 local terms energy: -152.159024 where: bonds (distance) C4'-P energy: -25.036 bonds (distance) P-C4' energy: -25.122 flat angles C4'-P-C4' energy: -32.440 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -46.827 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: 4 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -473.449174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.449174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.719984 (E_RNA) where: Base-Base interactions energy: -327.283 where: short stacking energy: -153.906 Base-Backbone interact. energy: -0.001 local terms energy: -146.436150 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -24.570 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -22.891 tors. eta vs tors. theta energy: -43.807 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -464.183816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.183816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.212099 (E_RNA) where: Base-Base interactions energy: -318.067 where: short stacking energy: -139.294 Base-Backbone interact. energy: -0.013 local terms energy: -146.131965 where: bonds (distance) C4'-P energy: -25.089 bonds (distance) P-C4' energy: -27.044 flat angles C4'-P-C4' energy: -31.653 flat angles P-C4'-P energy: -18.688 tors. eta vs tors. theta energy: -43.659 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -459.956942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.956942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.025672 (E_RNA) where: Base-Base interactions energy: -309.703 where: short stacking energy: -133.697 Base-Backbone interact. energy: -0.310 local terms energy: -150.012310 where: bonds (distance) C4'-P energy: -23.939 bonds (distance) P-C4' energy: -29.499 flat angles C4'-P-C4' energy: -33.345 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: -39.246 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -439.354392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.354392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.574361 (E_RNA) where: Base-Base interactions energy: -298.174 where: short stacking energy: -133.721 Base-Backbone interact. energy: 1.724 local terms energy: -143.124338 where: bonds (distance) C4'-P energy: -21.159 bonds (distance) P-C4' energy: -28.306 flat angles C4'-P-C4' energy: -28.862 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -40.510 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -401.205778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.205778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.212007 (E_RNA) where: Base-Base interactions energy: -271.413 where: short stacking energy: -132.582 Base-Backbone interact. energy: -0.564 local terms energy: -129.235252 where: bonds (distance) C4'-P energy: -19.550 bonds (distance) P-C4' energy: -25.381 flat angles C4'-P-C4' energy: -27.107 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: -35.482 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: 287 Temperature: 1.250000 Total energy: -301.799751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.799751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.933303 (E_RNA) where: Base-Base interactions energy: -190.371 where: short stacking energy: -84.584 Base-Backbone interact. energy: 1.364 local terms energy: -112.925609 where: bonds (distance) C4'-P energy: -25.777 bonds (distance) P-C4' energy: -29.736 flat angles C4'-P-C4' energy: -23.797 flat angles P-C4'-P energy: -19.251 tors. eta vs tors. theta energy: -14.364 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: 2 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -315.828782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.828782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.828782 (E_RNA) where: Base-Base interactions energy: -213.093 where: short stacking energy: -96.473 Base-Backbone interact. energy: -0.074 local terms energy: -102.661615 where: bonds (distance) C4'-P energy: -17.802 bonds (distance) P-C4' energy: -25.562 flat angles C4'-P-C4' energy: -23.293 flat angles P-C4'-P energy: -11.292 tors. eta vs tors. theta energy: -24.713 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -276.638173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.638173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.706255 (E_RNA) where: Base-Base interactions energy: -195.269 where: short stacking energy: -80.985 Base-Backbone interact. energy: -0.241 local terms energy: -81.196449 where: bonds (distance) C4'-P energy: -21.402 bonds (distance) P-C4' energy: -21.828 flat angles C4'-P-C4' energy: -16.611 flat angles P-C4'-P energy: -6.466 tors. eta vs tors. theta energy: -14.890 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -487.799714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.799714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.900092 (E_RNA) where: Base-Base interactions energy: -338.562 where: short stacking energy: -157.806 Base-Backbone interact. energy: -0.639 local terms energy: -148.698685 where: bonds (distance) C4'-P energy: -22.777 bonds (distance) P-C4' energy: -31.423 flat angles C4'-P-C4' energy: -30.317 flat angles P-C4'-P energy: -18.274 tors. eta vs tors. theta energy: -45.907 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: 3 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -473.345650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.345650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.365051 (E_RNA) where: Base-Base interactions energy: -321.574 where: short stacking energy: -144.905 Base-Backbone interact. energy: -0.137 local terms energy: -151.654438 where: bonds (distance) C4'-P energy: -29.898 bonds (distance) P-C4' energy: -24.145 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -23.581 tors. eta vs tors. theta energy: -43.384 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -481.268570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.268570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.417505 (E_RNA) where: Base-Base interactions energy: -327.852 where: short stacking energy: -147.038 Base-Backbone interact. energy: 0.252 local terms energy: -153.818318 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -27.900 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: -47.895 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -459.824496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.824496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.845104 (E_RNA) where: Base-Base interactions energy: -317.513 where: short stacking energy: -139.850 Base-Backbone interact. energy: -0.043 local terms energy: -142.288285 where: bonds (distance) C4'-P energy: -21.889 bonds (distance) P-C4' energy: -27.034 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -39.203 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: 288 Temperature: 1.100000 Total energy: -452.350180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.350180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.447929 (E_RNA) where: Base-Base interactions energy: -311.602 where: short stacking energy: -140.634 Base-Backbone interact. energy: -0.477 local terms energy: -140.368866 where: bonds (distance) C4'-P energy: -22.387 bonds (distance) P-C4' energy: -24.180 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -21.101 tors. eta vs tors. theta energy: -41.448 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: 288 Temperature: 1.150000 Total energy: -432.985439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.985439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.133472 (E_RNA) where: Base-Base interactions energy: -301.831 where: short stacking energy: -133.339 Base-Backbone interact. energy: -0.048 local terms energy: -131.254559 where: bonds (distance) C4'-P energy: -23.231 bonds (distance) P-C4' energy: -21.188 flat angles C4'-P-C4' energy: -24.800 flat angles P-C4'-P energy: -17.843 tors. eta vs tors. theta energy: -44.193 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: 8 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -392.214205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.214205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.486419 (E_RNA) where: Base-Base interactions energy: -263.142 where: short stacking energy: -114.540 Base-Backbone interact. energy: 0.955 local terms energy: -130.299603 where: bonds (distance) C4'-P energy: -21.755 bonds (distance) P-C4' energy: -27.252 flat angles C4'-P-C4' energy: -29.551 flat angles P-C4'-P energy: -22.021 tors. eta vs tors. theta energy: -29.721 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -293.662030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.662030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.703251 (E_RNA) where: Base-Base interactions energy: -188.096 where: short stacking energy: -95.440 Base-Backbone interact. energy: -0.181 local terms energy: -105.426311 where: bonds (distance) C4'-P energy: -21.566 bonds (distance) P-C4' energy: -25.848 flat angles C4'-P-C4' energy: -22.860 flat angles P-C4'-P energy: -18.452 tors. eta vs tors. theta energy: -16.700 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -337.740919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.740919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.985748 (E_RNA) where: Base-Base interactions energy: -220.720 where: short stacking energy: -104.833 Base-Backbone interact. energy: -0.264 local terms energy: -117.001621 where: bonds (distance) C4'-P energy: -24.290 bonds (distance) P-C4' energy: -28.328 flat angles C4'-P-C4' energy: -24.202 flat angles P-C4'-P energy: -7.699 tors. eta vs tors. theta energy: -32.483 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: 9 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -285.509641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.509641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.586745 (E_RNA) where: Base-Base interactions energy: -173.227 where: short stacking energy: -80.747 Base-Backbone interact. energy: -0.373 local terms energy: -111.986926 where: bonds (distance) C4'-P energy: -24.055 bonds (distance) P-C4' energy: -21.308 flat angles C4'-P-C4' energy: -29.942 flat angles P-C4'-P energy: -18.031 tors. eta vs tors. theta energy: -18.651 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -499.135217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.135217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.329994 (E_RNA) where: Base-Base interactions energy: -345.034 where: short stacking energy: -160.789 Base-Backbone interact. energy: -0.044 local terms energy: -154.251843 where: bonds (distance) C4'-P energy: -27.389 bonds (distance) P-C4' energy: -25.031 flat angles C4'-P-C4' energy: -33.014 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -46.141 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: 1 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -480.434175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.434175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.680685 (E_RNA) where: Base-Base interactions energy: -335.107 where: short stacking energy: -154.598 Base-Backbone interact. energy: 0.517 local terms energy: -146.091249 where: bonds (distance) C4'-P energy: -19.065 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -47.127 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -471.645960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.645960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.848415 (E_RNA) where: Base-Base interactions energy: -320.549 where: short stacking energy: -151.860 Base-Backbone interact. energy: -0.003 local terms energy: -151.296171 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -29.438 flat angles C4'-P-C4' energy: -30.676 flat angles P-C4'-P energy: -22.604 tors. eta vs tors. theta energy: -43.235 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -471.616142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.616142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.644121 (E_RNA) where: Base-Base interactions energy: -325.874 where: short stacking energy: -151.356 Base-Backbone interact. energy: -0.175 local terms energy: -145.594204 where: bonds (distance) C4'-P energy: -26.229 bonds (distance) P-C4' energy: -24.962 flat angles C4'-P-C4' energy: -26.337 flat angles P-C4'-P energy: -27.440 tors. eta vs tors. theta energy: -40.626 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: 4 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -447.499331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.499331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.570648 (E_RNA) where: Base-Base interactions energy: -304.503 where: short stacking energy: -134.169 Base-Backbone interact. energy: -0.080 local terms energy: -142.987799 where: bonds (distance) C4'-P energy: -21.588 bonds (distance) P-C4' energy: -24.865 flat angles C4'-P-C4' energy: -32.773 flat angles P-C4'-P energy: -22.003 tors. eta vs tors. theta energy: -41.759 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: 8 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -398.697731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.697731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.897417 (E_RNA) where: Base-Base interactions energy: -275.873 where: short stacking energy: -123.539 Base-Backbone interact. energy: -0.506 local terms energy: -122.518076 where: bonds (distance) C4'-P energy: -17.497 bonds (distance) P-C4' energy: -24.876 flat angles C4'-P-C4' energy: -24.506 flat angles P-C4'-P energy: -20.933 tors. eta vs tors. theta energy: -34.706 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -437.506726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.506726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.655624 (E_RNA) where: Base-Base interactions energy: -292.870 where: short stacking energy: -134.886 Base-Backbone interact. energy: -0.200 local terms energy: -144.585315 where: bonds (distance) C4'-P energy: -25.442 bonds (distance) P-C4' energy: -27.666 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -41.746 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: 10 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -293.990360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.990360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.015236 (E_RNA) where: Base-Base interactions energy: -183.708 where: short stacking energy: -81.331 Base-Backbone interact. energy: -0.055 local terms energy: -110.251791 where: bonds (distance) C4'-P energy: -23.364 bonds (distance) P-C4' energy: -23.414 flat angles C4'-P-C4' energy: -23.447 flat angles P-C4'-P energy: -20.862 tors. eta vs tors. theta energy: -19.165 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: 2 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -348.672718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.672718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.743535 (E_RNA) where: Base-Base interactions energy: -230.050 where: short stacking energy: -101.091 Base-Backbone interact. energy: 0.774 local terms energy: -119.468000 where: bonds (distance) C4'-P energy: -22.260 bonds (distance) P-C4' energy: -21.929 flat angles C4'-P-C4' energy: -29.430 flat angles P-C4'-P energy: -20.505 tors. eta vs tors. theta energy: -25.344 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -295.455925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.455925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.569427 (E_RNA) where: Base-Base interactions energy: -183.009 where: short stacking energy: -80.612 Base-Backbone interact. energy: -0.253 local terms energy: -112.307907 where: bonds (distance) C4'-P energy: -27.648 bonds (distance) P-C4' energy: -27.714 flat angles C4'-P-C4' energy: -23.362 flat angles P-C4'-P energy: -15.194 tors. eta vs tors. theta energy: -18.390 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -491.843128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.843128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.042280 (E_RNA) where: Base-Base interactions energy: -336.130 where: short stacking energy: -151.022 Base-Backbone interact. energy: 0.000 local terms energy: -155.912231 where: bonds (distance) C4'-P energy: -31.881 bonds (distance) P-C4' energy: -24.013 flat angles C4'-P-C4' energy: -30.791 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -45.303 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: 290 Temperature: 0.950000 Total energy: -485.987276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.987276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.061826 (E_RNA) where: Base-Base interactions energy: -323.971 where: short stacking energy: -146.283 Base-Backbone interact. energy: -0.842 local terms energy: -161.248634 where: bonds (distance) C4'-P energy: -29.715 bonds (distance) P-C4' energy: -28.227 flat angles C4'-P-C4' energy: -33.143 flat angles P-C4'-P energy: -24.609 tors. eta vs tors. theta energy: -45.554 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -475.965549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.965549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.226767 (E_RNA) where: Base-Base interactions energy: -334.207 where: short stacking energy: -152.015 Base-Backbone interact. energy: -0.099 local terms energy: -141.921475 where: bonds (distance) C4'-P energy: -25.604 bonds (distance) P-C4' energy: -23.325 flat angles C4'-P-C4' energy: -27.931 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: -44.682 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: 3 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -476.822492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.822492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.926888 (E_RNA) where: Base-Base interactions energy: -316.241 where: short stacking energy: -148.213 Base-Backbone interact. energy: -0.611 local terms energy: -160.074993 where: bonds (distance) C4'-P energy: -29.051 bonds (distance) P-C4' energy: -27.519 flat angles C4'-P-C4' energy: -33.950 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -47.358 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: 4 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -461.578856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.578856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.670777 (E_RNA) where: Base-Base interactions energy: -322.418 where: short stacking energy: -145.573 Base-Backbone interact. energy: -0.207 local terms energy: -139.045325 where: bonds (distance) C4'-P energy: -15.690 bonds (distance) P-C4' energy: -27.577 flat angles C4'-P-C4' energy: -28.201 flat angles P-C4'-P energy: -25.178 tors. eta vs tors. theta energy: -42.400 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: 8 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -411.071484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.071484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.074570 (E_RNA) where: Base-Base interactions energy: -280.781 where: short stacking energy: -130.120 Base-Backbone interact. energy: -0.122 local terms energy: -130.171104 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -28.647 flat angles C4'-P-C4' energy: -26.889 flat angles P-C4'-P energy: -16.578 tors. eta vs tors. theta energy: -32.667 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -382.669090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.669090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.896340 (E_RNA) where: Base-Base interactions energy: -252.793 where: short stacking energy: -115.158 Base-Backbone interact. energy: -0.329 local terms energy: -129.773388 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -32.450 flat angles C4'-P-C4' energy: -25.436 flat angles P-C4'-P energy: -16.272 tors. eta vs tors. theta energy: -29.584 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -303.498818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.498818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.804287 (E_RNA) where: Base-Base interactions energy: -201.412 where: short stacking energy: -96.168 Base-Backbone interact. energy: -0.307 local terms energy: -102.086079 where: bonds (distance) C4'-P energy: -18.857 bonds (distance) P-C4' energy: -26.489 flat angles C4'-P-C4' energy: -21.387 flat angles P-C4'-P energy: -15.269 tors. eta vs tors. theta energy: -20.083 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: 9, replica: 2 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -328.844586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.844586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.983875 (E_RNA) where: Base-Base interactions energy: -219.181 where: short stacking energy: -101.780 Base-Backbone interact. energy: -0.727 local terms energy: -109.075323 where: bonds (distance) C4'-P energy: -18.138 bonds (distance) P-C4' energy: -30.235 flat angles C4'-P-C4' energy: -21.773 flat angles P-C4'-P energy: -16.769 tors. eta vs tors. theta energy: -22.161 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: 9 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -276.037835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.037835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.175253 (E_RNA) where: Base-Base interactions energy: -185.541 where: short stacking energy: -94.256 Base-Backbone interact. energy: -0.306 local terms energy: -90.327684 where: bonds (distance) C4'-P energy: -16.936 bonds (distance) P-C4' energy: -18.001 flat angles C4'-P-C4' energy: -25.645 flat angles P-C4'-P energy: -12.375 tors. eta vs tors. theta energy: -17.371 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -496.284553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.284553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.284553 (E_RNA) where: Base-Base interactions energy: -342.130 where: short stacking energy: -159.176 Base-Backbone interact. energy: -0.246 local terms energy: -153.908526 where: bonds (distance) C4'-P energy: -25.794 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -23.968 tors. eta vs tors. theta energy: -46.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -484.458928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.458928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.476594 (E_RNA) where: Base-Base interactions energy: -330.867 where: short stacking energy: -151.927 Base-Backbone interact. energy: -0.701 local terms energy: -152.908824 where: bonds (distance) C4'-P energy: -26.653 bonds (distance) P-C4' energy: -29.614 flat angles C4'-P-C4' energy: -29.357 flat angles P-C4'-P energy: -19.733 tors. eta vs tors. theta energy: -47.552 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -478.355172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.355172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.400962 (E_RNA) where: Base-Base interactions energy: -328.068 where: short stacking energy: -147.651 Base-Backbone interact. energy: -0.285 local terms energy: -150.047956 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -28.105 flat angles C4'-P-C4' energy: -33.497 flat angles P-C4'-P energy: -21.585 tors. eta vs tors. theta energy: -44.742 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: 4 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -464.093130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.093130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.144036 (E_RNA) where: Base-Base interactions energy: -316.017 where: short stacking energy: -142.082 Base-Backbone interact. energy: -0.029 local terms energy: -148.097679 where: bonds (distance) C4'-P energy: -25.989 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -29.089 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -45.359 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: 3 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -468.142924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.142924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.153526 (E_RNA) where: Base-Base interactions energy: -320.452 where: short stacking energy: -149.168 Base-Backbone interact. energy: -0.003 local terms energy: -147.698757 where: bonds (distance) C4'-P energy: -28.655 bonds (distance) P-C4' energy: -24.609 flat angles C4'-P-C4' energy: -33.097 flat angles P-C4'-P energy: -20.606 tors. eta vs tors. theta energy: -40.732 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: 8 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -402.349590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.349590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.424973 (E_RNA) where: Base-Base interactions energy: -263.719 where: short stacking energy: -116.648 Base-Backbone interact. energy: -0.543 local terms energy: -138.162942 where: bonds (distance) C4'-P energy: -26.977 bonds (distance) P-C4' energy: -26.119 flat angles C4'-P-C4' energy: -28.837 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -33.617 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: 6 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -351.019731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.019731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.030790 (E_RNA) where: Base-Base interactions energy: -239.551 where: short stacking energy: -111.454 Base-Backbone interact. energy: 0.779 local terms energy: -112.258461 where: bonds (distance) C4'-P energy: -22.933 bonds (distance) P-C4' energy: -21.162 flat angles C4'-P-C4' energy: -20.123 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -24.419 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: 2 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -327.080582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.080582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.143772 (E_RNA) where: Base-Base interactions energy: -210.758 where: short stacking energy: -90.359 Base-Backbone interact. energy: 1.873 local terms energy: -118.259567 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -26.255 flat angles C4'-P-C4' energy: -25.451 flat angles P-C4'-P energy: -16.138 tors. eta vs tors. theta energy: -24.348 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -296.163457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.163457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.236889 (E_RNA) where: Base-Base interactions energy: -202.836 where: short stacking energy: -91.295 Base-Backbone interact. energy: -0.699 local terms energy: -92.701692 where: bonds (distance) C4'-P energy: -16.279 bonds (distance) P-C4' energy: -18.801 flat angles C4'-P-C4' energy: -19.568 flat angles P-C4'-P energy: -13.037 tors. eta vs tors. theta energy: -25.017 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -277.720121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.720121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.883069 (E_RNA) where: Base-Base interactions energy: -193.690 where: short stacking energy: -78.575 Base-Backbone interact. energy: -0.861 local terms energy: -83.331602 where: bonds (distance) C4'-P energy: -18.899 bonds (distance) P-C4' energy: -18.451 flat angles C4'-P-C4' energy: -23.827 flat angles P-C4'-P energy: -10.436 tors. eta vs tors. theta energy: -11.718 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: 1 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -500.214226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.214226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.299541 (E_RNA) where: Base-Base interactions energy: -336.938 where: short stacking energy: -159.506 Base-Backbone interact. energy: -0.762 local terms energy: -162.599299 where: bonds (distance) C4'-P energy: -32.016 bonds (distance) P-C4' energy: -25.491 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -25.372 tors. eta vs tors. theta energy: -47.761 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -493.666620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.666620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.705184 (E_RNA) where: Base-Base interactions energy: -326.076 where: short stacking energy: -152.626 Base-Backbone interact. energy: -0.297 local terms energy: -167.331890 where: bonds (distance) C4'-P energy: -31.031 bonds (distance) P-C4' energy: -31.518 flat angles C4'-P-C4' energy: -29.823 flat angles P-C4'-P energy: -25.522 tors. eta vs tors. theta energy: -49.439 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: 4 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -477.931782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.931782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.043428 (E_RNA) where: Base-Base interactions energy: -325.066 where: short stacking energy: -153.249 Base-Backbone interact. energy: -0.115 local terms energy: -152.862715 where: bonds (distance) C4'-P energy: -24.349 bonds (distance) P-C4' energy: -28.469 flat angles C4'-P-C4' energy: -29.746 flat angles P-C4'-P energy: -24.901 tors. eta vs tors. theta energy: -45.398 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -472.679055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.679055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.737642 (E_RNA) where: Base-Base interactions energy: -323.565 where: short stacking energy: -152.755 Base-Backbone interact. energy: -0.034 local terms energy: -149.138765 where: bonds (distance) C4'-P energy: -20.482 bonds (distance) P-C4' energy: -30.150 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -47.098 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: 5, replica: 3 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -451.610308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.610308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.803232 (E_RNA) where: Base-Base interactions energy: -324.799 where: short stacking energy: -154.409 Base-Backbone interact. energy: -0.208 local terms energy: -126.796230 where: bonds (distance) C4'-P energy: -26.246 bonds (distance) P-C4' energy: -16.022 flat angles C4'-P-C4' energy: -27.540 flat angles P-C4'-P energy: -14.941 tors. eta vs tors. theta energy: -42.047 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -397.217466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.217466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.252707 (E_RNA) where: Base-Base interactions energy: -265.616 where: short stacking energy: -118.755 Base-Backbone interact. energy: -0.068 local terms energy: -131.567937 where: bonds (distance) C4'-P energy: -22.289 bonds (distance) P-C4' energy: -24.465 flat angles C4'-P-C4' energy: -29.554 flat angles P-C4'-P energy: -19.118 tors. eta vs tors. theta energy: -36.142 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: 2 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -325.651547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.651547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.722380 (E_RNA) where: Base-Base interactions energy: -222.123 where: short stacking energy: -102.155 Base-Backbone interact. energy: -0.485 local terms energy: -103.114371 where: bonds (distance) C4'-P energy: -15.603 bonds (distance) P-C4' energy: -27.472 flat angles C4'-P-C4' energy: -19.564 flat angles P-C4'-P energy: -12.547 tors. eta vs tors. theta energy: -27.927 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -345.624320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.624320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.634047 (E_RNA) where: Base-Base interactions energy: -241.290 where: short stacking energy: -103.517 Base-Backbone interact. energy: -0.339 local terms energy: -104.004960 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -19.252 flat angles C4'-P-C4' energy: -22.138 flat angles P-C4'-P energy: -15.639 tors. eta vs tors. theta energy: -20.399 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: 292 Temperature: 1.300000 Total energy: -306.490944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.490944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.784793 (E_RNA) where: Base-Base interactions energy: -193.128 where: short stacking energy: -93.263 Base-Backbone interact. energy: -0.099 local terms energy: -113.557223 where: bonds (distance) C4'-P energy: -21.989 bonds (distance) P-C4' energy: -25.058 flat angles C4'-P-C4' energy: -26.168 flat angles P-C4'-P energy: -14.817 tors. eta vs tors. theta energy: -25.525 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: 10, replica: 9 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -273.641779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.641779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.885274 (E_RNA) where: Base-Base interactions energy: -175.563 where: short stacking energy: -81.859 Base-Backbone interact. energy: -0.396 local terms energy: -97.926594 where: bonds (distance) C4'-P energy: -26.278 bonds (distance) P-C4' energy: -16.544 flat angles C4'-P-C4' energy: -26.076 flat angles P-C4'-P energy: -10.695 tors. eta vs tors. theta energy: -18.334 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -487.414118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.414118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.523417 (E_RNA) where: Base-Base interactions energy: -333.169 where: short stacking energy: -152.937 Base-Backbone interact. energy: -0.495 local terms energy: -153.859318 where: bonds (distance) C4'-P energy: -24.023 bonds (distance) P-C4' energy: -27.665 flat angles C4'-P-C4' energy: -33.982 flat angles P-C4'-P energy: -22.465 tors. eta vs tors. theta energy: -45.725 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -489.557502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.557502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.649589 (E_RNA) where: Base-Base interactions energy: -335.366 where: short stacking energy: -151.566 Base-Backbone interact. energy: -0.290 local terms energy: -153.993542 where: bonds (distance) C4'-P energy: -29.414 bonds (distance) P-C4' energy: -30.039 flat angles C4'-P-C4' energy: -24.328 flat angles P-C4'-P energy: -23.561 tors. eta vs tors. theta energy: -46.652 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: 5 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -472.706951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.706951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.706951 (E_RNA) where: Base-Base interactions energy: -324.106 where: short stacking energy: -151.806 Base-Backbone interact. energy: -0.630 local terms energy: -147.970348 where: bonds (distance) C4'-P energy: -26.242 bonds (distance) P-C4' energy: -27.155 flat angles C4'-P-C4' energy: -32.275 flat angles P-C4'-P energy: -20.497 tors. eta vs tors. theta energy: -41.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -471.353182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.353182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.528431 (E_RNA) where: Base-Base interactions energy: -318.772 where: short stacking energy: -143.691 Base-Backbone interact. energy: -0.130 local terms energy: -152.626164 where: bonds (distance) C4'-P energy: -25.977 bonds (distance) P-C4' energy: -30.354 flat angles C4'-P-C4' energy: -27.947 flat angles P-C4'-P energy: -25.109 tors. eta vs tors. theta energy: -43.239 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: 3 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -454.730389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.730389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.813773 (E_RNA) where: Base-Base interactions energy: -315.082 where: short stacking energy: -142.656 Base-Backbone interact. energy: -0.100 local terms energy: -139.631543 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -26.361 flat angles C4'-P-C4' energy: -30.425 flat angles P-C4'-P energy: -18.395 tors. eta vs tors. theta energy: -37.383 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -407.329723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.329723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.379233 (E_RNA) where: Base-Base interactions energy: -282.233 where: short stacking energy: -133.040 Base-Backbone interact. energy: 0.354 local terms energy: -125.500488 where: bonds (distance) C4'-P energy: -16.541 bonds (distance) P-C4' energy: -21.535 flat angles C4'-P-C4' energy: -30.245 flat angles P-C4'-P energy: -15.565 tors. eta vs tors. theta energy: -41.615 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: 2 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -360.263190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.263190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.263190 (E_RNA) where: Base-Base interactions energy: -243.197 where: short stacking energy: -115.905 Base-Backbone interact. energy: -1.079 local terms energy: -115.987893 where: bonds (distance) C4'-P energy: -21.562 bonds (distance) P-C4' energy: -25.449 flat angles C4'-P-C4' energy: -25.530 flat angles P-C4'-P energy: -18.520 tors. eta vs tors. theta energy: -24.927 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -291.594415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.594415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.863927 (E_RNA) where: Base-Base interactions energy: -184.166 where: short stacking energy: -98.949 Base-Backbone interact. energy: -0.094 local terms energy: -107.603099 where: bonds (distance) C4'-P energy: -26.424 bonds (distance) P-C4' energy: -23.639 flat angles C4'-P-C4' energy: -25.432 flat angles P-C4'-P energy: -14.456 tors. eta vs tors. theta energy: -17.651 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -370.501047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.501047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.542662 (E_RNA) where: Base-Base interactions energy: -247.455 where: short stacking energy: -110.061 Base-Backbone interact. energy: -0.094 local terms energy: -122.993804 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -25.192 flat angles C4'-P-C4' energy: -26.448 flat angles P-C4'-P energy: -17.876 tors. eta vs tors. theta energy: -28.055 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -286.977767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.977767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.062286 (E_RNA) where: Base-Base interactions energy: -185.225 where: short stacking energy: -75.667 Base-Backbone interact. energy: -0.152 local terms energy: -101.685169 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -22.302 flat angles C4'-P-C4' energy: -27.045 flat angles P-C4'-P energy: -12.290 tors. eta vs tors. theta energy: -13.660 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: 294 Temperature: 0.900000 Total energy: -496.519595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.519595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.587047 (E_RNA) where: Base-Base interactions energy: -336.989 where: short stacking energy: -152.915 Base-Backbone interact. energy: -0.084 local terms energy: -159.514314 where: bonds (distance) C4'-P energy: -29.019 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -32.083 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: -47.708 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: 1 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -475.947097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.947097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.045885 (E_RNA) where: Base-Base interactions energy: -336.748 where: short stacking energy: -145.325 Base-Backbone interact. energy: -0.027 local terms energy: -139.270879 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -27.969 flat angles C4'-P-C4' energy: -26.161 flat angles P-C4'-P energy: -17.584 tors. eta vs tors. theta energy: -44.093 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: 7 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -466.368468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.368468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.408446 (E_RNA) where: Base-Base interactions energy: -321.363 where: short stacking energy: -149.305 Base-Backbone interact. energy: -0.021 local terms energy: -145.024944 where: bonds (distance) C4'-P energy: -14.621 bonds (distance) P-C4' energy: -28.665 flat angles C4'-P-C4' energy: -30.571 flat angles P-C4'-P energy: -24.137 tors. eta vs tors. theta energy: -47.031 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -466.640577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.640577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.891351 (E_RNA) where: Base-Base interactions energy: -327.130 where: short stacking energy: -155.281 Base-Backbone interact. energy: 0.848 local terms energy: -140.609121 where: bonds (distance) C4'-P energy: -22.755 bonds (distance) P-C4' energy: -18.174 flat angles C4'-P-C4' energy: -32.038 flat angles P-C4'-P energy: -19.642 tors. eta vs tors. theta energy: -48.000 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: 5, replica: 3 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -459.576338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.576338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.704524 (E_RNA) where: Base-Base interactions energy: -315.276 where: short stacking energy: -143.573 Base-Backbone interact. energy: -0.381 local terms energy: -144.048075 where: bonds (distance) C4'-P energy: -21.720 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -40.205 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -397.128741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.128741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.150291 (E_RNA) where: Base-Base interactions energy: -276.818 where: short stacking energy: -120.009 Base-Backbone interact. energy: -0.262 local terms energy: -120.070143 where: bonds (distance) C4'-P energy: -27.793 bonds (distance) P-C4' energy: -25.776 flat angles C4'-P-C4' energy: -19.244 flat angles P-C4'-P energy: -14.727 tors. eta vs tors. theta energy: -32.530 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: 294 Temperature: 1.200000 Total energy: -365.500406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.500406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.723362 (E_RNA) where: Base-Base interactions energy: -250.399 where: short stacking energy: -109.561 Base-Backbone interact. energy: -0.255 local terms energy: -115.069225 where: bonds (distance) C4'-P energy: -20.168 bonds (distance) P-C4' energy: -15.918 flat angles C4'-P-C4' energy: -28.549 flat angles P-C4'-P energy: -18.923 tors. eta vs tors. theta energy: -31.511 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -285.839292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.839292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.916447 (E_RNA) where: Base-Base interactions energy: -190.103 where: short stacking energy: -92.721 Base-Backbone interact. energy: 0.964 local terms energy: -96.776863 where: bonds (distance) C4'-P energy: -21.625 bonds (distance) P-C4' energy: -25.460 flat angles C4'-P-C4' energy: -21.822 flat angles P-C4'-P energy: -15.811 tors. eta vs tors. theta energy: -12.059 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: 6 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -321.753638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.753638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.991951 (E_RNA) where: Base-Base interactions energy: -215.593 where: short stacking energy: -100.772 Base-Backbone interact. energy: -0.783 local terms energy: -105.615775 where: bonds (distance) C4'-P energy: -19.786 bonds (distance) P-C4' energy: -23.664 flat angles C4'-P-C4' energy: -23.739 flat angles P-C4'-P energy: -10.505 tors. eta vs tors. theta energy: -27.922 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -274.235470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.235470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.299471 (E_RNA) where: Base-Base interactions energy: -175.879 where: short stacking energy: -81.389 Base-Backbone interact. energy: 0.741 local terms energy: -99.162134 where: bonds (distance) C4'-P energy: -20.851 bonds (distance) P-C4' energy: -23.871 flat angles C4'-P-C4' energy: -25.758 flat angles P-C4'-P energy: -13.001 tors. eta vs tors. theta energy: -15.682 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: 295 Temperature: 0.900000 Total energy: -488.764090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.764090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.782057 (E_RNA) where: Base-Base interactions energy: -329.639 where: short stacking energy: -155.239 Base-Backbone interact. energy: -0.678 local terms energy: -158.464583 where: bonds (distance) C4'-P energy: -28.406 bonds (distance) P-C4' energy: -31.732 flat angles C4'-P-C4' energy: -34.254 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -41.785 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: 7 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -492.720740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.720740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.726678 (E_RNA) where: Base-Base interactions energy: -337.465 where: short stacking energy: -156.725 Base-Backbone interact. energy: -0.119 local terms energy: -155.142530 where: bonds (distance) C4'-P energy: -27.697 bonds (distance) P-C4' energy: -31.227 flat angles C4'-P-C4' energy: -30.417 flat angles P-C4'-P energy: -19.269 tors. eta vs tors. theta energy: -46.533 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -468.216420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.216420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.216420 (E_RNA) where: Base-Base interactions energy: -325.929 where: short stacking energy: -149.585 Base-Backbone interact. energy: -0.531 local terms energy: -141.756380 where: bonds (distance) C4'-P energy: -22.375 bonds (distance) P-C4' energy: -26.388 flat angles C4'-P-C4' energy: -28.709 flat angles P-C4'-P energy: -22.774 tors. eta vs tors. theta energy: -41.510 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -443.473718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.473718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.490449 (E_RNA) where: Base-Base interactions energy: -300.425 where: short stacking energy: -137.117 Base-Backbone interact. energy: -0.058 local terms energy: -143.006953 where: bonds (distance) C4'-P energy: -27.251 bonds (distance) P-C4' energy: -24.170 flat angles C4'-P-C4' energy: -30.642 flat angles P-C4'-P energy: -20.350 tors. eta vs tors. theta energy: -40.594 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: 295 Temperature: 1.100000 Total energy: -447.853436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.853436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.933579 (E_RNA) where: Base-Base interactions energy: -304.195 where: short stacking energy: -134.648 Base-Backbone interact. energy: -0.780 local terms energy: -142.958025 where: bonds (distance) C4'-P energy: -24.137 bonds (distance) P-C4' energy: -26.879 flat angles C4'-P-C4' energy: -32.189 flat angles P-C4'-P energy: -19.220 tors. eta vs tors. theta energy: -40.533 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: 6, replica: 8 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -404.400674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.400674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.529750 (E_RNA) where: Base-Base interactions energy: -279.554 where: short stacking energy: -126.298 Base-Backbone interact. energy: -0.118 local terms energy: -124.857664 where: bonds (distance) C4'-P energy: -15.097 bonds (distance) P-C4' energy: -24.344 flat angles C4'-P-C4' energy: -29.795 flat angles P-C4'-P energy: -19.792 tors. eta vs tors. theta energy: -35.829 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: 2 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -367.679099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.679099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.684795 (E_RNA) where: Base-Base interactions energy: -239.234 where: short stacking energy: -116.457 Base-Backbone interact. energy: -0.308 local terms energy: -128.142951 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -31.020 flat angles P-C4'-P energy: -17.338 tors. eta vs tors. theta energy: -28.949 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -362.656334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.656334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.743196 (E_RNA) where: Base-Base interactions energy: -248.851 where: short stacking energy: -109.208 Base-Backbone interact. energy: -0.210 local terms energy: -113.682175 where: bonds (distance) C4'-P energy: -24.627 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -25.477 flat angles P-C4'-P energy: -16.767 tors. eta vs tors. theta energy: -21.879 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: 295 Temperature: 1.300000 Total energy: -306.403321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.403321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.497059 (E_RNA) where: Base-Base interactions energy: -196.948 where: short stacking energy: -88.353 Base-Backbone interact. energy: -0.002 local terms energy: -109.546589 where: bonds (distance) C4'-P energy: -24.184 bonds (distance) P-C4' energy: -25.045 flat angles C4'-P-C4' energy: -23.177 flat angles P-C4'-P energy: -17.745 tors. eta vs tors. theta energy: -19.396 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -297.169241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.169241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.202208 (E_RNA) where: Base-Base interactions energy: -188.853 where: short stacking energy: -87.955 Base-Backbone interact. energy: -0.172 local terms energy: -108.177105 where: bonds (distance) C4'-P energy: -27.447 bonds (distance) P-C4' energy: -20.806 flat angles C4'-P-C4' energy: -20.866 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -16.652 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -489.373154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.373154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.413590 (E_RNA) where: Base-Base interactions energy: -335.373 where: short stacking energy: -158.537 Base-Backbone interact. energy: -0.158 local terms energy: -153.882155 where: bonds (distance) C4'-P energy: -28.575 bonds (distance) P-C4' energy: -25.544 flat angles C4'-P-C4' energy: -30.814 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -48.566 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: 296 Temperature: 0.950000 Total energy: -482.535010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.535010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.569148 (E_RNA) where: Base-Base interactions energy: -325.679 where: short stacking energy: -149.324 Base-Backbone interact. energy: -0.163 local terms energy: -156.727265 where: bonds (distance) C4'-P energy: -29.370 bonds (distance) P-C4' energy: -30.330 flat angles C4'-P-C4' energy: -30.432 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: -42.986 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -476.735594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.735594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.819384 (E_RNA) where: Base-Base interactions energy: -330.617 where: short stacking energy: -144.992 Base-Backbone interact. energy: -0.509 local terms energy: -145.693181 where: bonds (distance) C4'-P energy: -30.169 bonds (distance) P-C4' energy: -24.307 flat angles C4'-P-C4' energy: -26.824 flat angles P-C4'-P energy: -23.273 tors. eta vs tors. theta energy: -41.121 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: 3 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -468.213605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.213605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.355121 (E_RNA) where: Base-Base interactions energy: -320.535 where: short stacking energy: -143.821 Base-Backbone interact. energy: -0.036 local terms energy: -147.783720 where: bonds (distance) C4'-P energy: -25.276 bonds (distance) P-C4' energy: -25.163 flat angles C4'-P-C4' energy: -32.131 flat angles P-C4'-P energy: -19.810 tors. eta vs tors. theta energy: -45.404 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -409.599663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.599663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.773412 (E_RNA) where: Base-Base interactions energy: -283.291 where: short stacking energy: -137.486 Base-Backbone interact. energy: -1.043 local terms energy: -125.439327 where: bonds (distance) C4'-P energy: -25.500 bonds (distance) P-C4' energy: -21.575 flat angles C4'-P-C4' energy: -26.336 flat angles P-C4'-P energy: -15.155 tors. eta vs tors. theta energy: -36.873 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: 5 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -418.863807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.863807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.886991 (E_RNA) where: Base-Base interactions energy: -278.538 where: short stacking energy: -127.545 Base-Backbone interact. energy: -0.037 local terms energy: -140.312291 where: bonds (distance) C4'-P energy: -26.606 bonds (distance) P-C4' energy: -27.314 flat angles C4'-P-C4' energy: -30.374 flat angles P-C4'-P energy: -19.657 tors. eta vs tors. theta energy: -36.361 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -401.763553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.763553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.974481 (E_RNA) where: Base-Base interactions energy: -271.173 where: short stacking energy: -119.086 Base-Backbone interact. energy: -0.025 local terms energy: -130.776757 where: bonds (distance) C4'-P energy: -20.471 bonds (distance) P-C4' energy: -26.751 flat angles C4'-P-C4' energy: -28.458 flat angles P-C4'-P energy: -19.422 tors. eta vs tors. theta energy: -35.675 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -379.021716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.021716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.026802 (E_RNA) where: Base-Base interactions energy: -247.606 where: short stacking energy: -103.823 Base-Backbone interact. energy: 0.129 local terms energy: -131.549773 where: bonds (distance) C4'-P energy: -25.504 bonds (distance) P-C4' energy: -26.121 flat angles C4'-P-C4' energy: -29.719 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -30.365 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -328.290348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.290348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.291561 (E_RNA) where: Base-Base interactions energy: -222.454 where: short stacking energy: -102.552 Base-Backbone interact. energy: -0.225 local terms energy: -105.612269 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -19.650 flat angles C4'-P-C4' energy: -23.065 flat angles P-C4'-P energy: -14.974 tors. eta vs tors. theta energy: -22.692 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -326.845318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.845318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.902575 (E_RNA) where: Base-Base interactions energy: -224.470 where: short stacking energy: -96.019 Base-Backbone interact. energy: -0.213 local terms energy: -102.219202 where: bonds (distance) C4'-P energy: -20.948 bonds (distance) P-C4' energy: -30.343 flat angles C4'-P-C4' energy: -19.342 flat angles P-C4'-P energy: -14.933 tors. eta vs tors. theta energy: -16.652 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -494.203007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.203007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.225377 (E_RNA) where: Base-Base interactions energy: -339.013 where: short stacking energy: -158.104 Base-Backbone interact. energy: -0.056 local terms energy: -155.156841 where: bonds (distance) C4'-P energy: -26.858 bonds (distance) P-C4' energy: -25.876 flat angles C4'-P-C4' energy: -33.429 flat angles P-C4'-P energy: -20.775 tors. eta vs tors. theta energy: -48.219 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: 1 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -499.190124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.190124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.190124 (E_RNA) where: Base-Base interactions energy: -346.918 where: short stacking energy: -159.768 Base-Backbone interact. energy: -0.012 local terms energy: -152.259490 where: bonds (distance) C4'-P energy: -22.619 bonds (distance) P-C4' energy: -27.786 flat angles C4'-P-C4' energy: -32.008 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -46.213 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -477.570861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.570861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.943932 (E_RNA) where: Base-Base interactions energy: -327.632 where: short stacking energy: -158.574 Base-Backbone interact. energy: -0.027 local terms energy: -150.284556 where: bonds (distance) C4'-P energy: -27.607 bonds (distance) P-C4' energy: -28.359 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -15.692 tors. eta vs tors. theta energy: -46.597 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -457.421712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.421712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.549564 (E_RNA) where: Base-Base interactions energy: -307.737 where: short stacking energy: -137.746 Base-Backbone interact. energy: -0.011 local terms energy: -149.801884 where: bonds (distance) C4'-P energy: -30.319 bonds (distance) P-C4' energy: -31.188 flat angles C4'-P-C4' energy: -29.069 flat angles P-C4'-P energy: -19.195 tors. eta vs tors. theta energy: -40.031 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -419.432943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.432943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.643357 (E_RNA) where: Base-Base interactions energy: -281.442 where: short stacking energy: -126.397 Base-Backbone interact. energy: -0.184 local terms energy: -138.016955 where: bonds (distance) C4'-P energy: -24.171 bonds (distance) P-C4' energy: -29.432 flat angles C4'-P-C4' energy: -28.313 flat angles P-C4'-P energy: -17.680 tors. eta vs tors. theta energy: -38.421 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: 6, replica: 5 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -421.002070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.002070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.035687 (E_RNA) where: Base-Base interactions energy: -297.943 where: short stacking energy: -135.624 Base-Backbone interact. energy: -0.243 local terms energy: -122.850236 where: bonds (distance) C4'-P energy: -19.762 bonds (distance) P-C4' energy: -20.744 flat angles C4'-P-C4' energy: -29.058 flat angles P-C4'-P energy: -17.458 tors. eta vs tors. theta energy: -35.828 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: 6 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -396.079076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.079076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.091951 (E_RNA) where: Base-Base interactions energy: -263.568 where: short stacking energy: -132.297 Base-Backbone interact. energy: -0.374 local terms energy: -132.149900 where: bonds (distance) C4'-P energy: -18.905 bonds (distance) P-C4' energy: -23.760 flat angles C4'-P-C4' energy: -31.763 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -36.541 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -326.188180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.188180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.285844 (E_RNA) where: Base-Base interactions energy: -212.558 where: short stacking energy: -92.984 Base-Backbone interact. energy: -0.438 local terms energy: -113.289978 where: bonds (distance) C4'-P energy: -19.696 bonds (distance) P-C4' energy: -29.929 flat angles C4'-P-C4' energy: -24.259 flat angles P-C4'-P energy: -17.092 tors. eta vs tors. theta energy: -22.315 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -339.663004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.663004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.826080 (E_RNA) where: Base-Base interactions energy: -226.995 where: short stacking energy: -112.565 Base-Backbone interact. energy: -0.210 local terms energy: -112.621193 where: bonds (distance) C4'-P energy: -19.961 bonds (distance) P-C4' energy: -27.460 flat angles C4'-P-C4' energy: -22.763 flat angles P-C4'-P energy: -12.708 tors. eta vs tors. theta energy: -29.729 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: 10 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -324.309337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.309337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.554866 (E_RNA) where: Base-Base interactions energy: -213.115 where: short stacking energy: -92.221 Base-Backbone interact. energy: -0.263 local terms energy: -111.176878 where: bonds (distance) C4'-P energy: -22.164 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -28.474 flat angles P-C4'-P energy: -13.812 tors. eta vs tors. theta energy: -21.582 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -492.173052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.173052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.173052 (E_RNA) where: Base-Base interactions energy: -333.343 where: short stacking energy: -149.317 Base-Backbone interact. energy: -0.260 local terms energy: -158.569514 where: bonds (distance) C4'-P energy: -28.569 bonds (distance) P-C4' energy: -29.578 flat angles C4'-P-C4' energy: -33.960 flat angles P-C4'-P energy: -24.025 tors. eta vs tors. theta energy: -42.437 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -486.808917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.808917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.882976 (E_RNA) where: Base-Base interactions energy: -334.271 where: short stacking energy: -153.114 Base-Backbone interact. energy: -0.004 local terms energy: -152.608252 where: bonds (distance) C4'-P energy: -27.558 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -30.639 flat angles P-C4'-P energy: -21.488 tors. eta vs tors. theta energy: -45.855 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: 298 Temperature: 1.000000 Total energy: -473.472339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.472339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.552098 (E_RNA) where: Base-Base interactions energy: -324.736 where: short stacking energy: -149.695 Base-Backbone interact. energy: -0.430 local terms energy: -148.385956 where: bonds (distance) C4'-P energy: -27.554 bonds (distance) P-C4' energy: -28.938 flat angles C4'-P-C4' energy: -30.086 flat angles P-C4'-P energy: -19.624 tors. eta vs tors. theta energy: -42.185 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: 3 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -441.941417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.941417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.063017 (E_RNA) where: Base-Base interactions energy: -300.623 where: short stacking energy: -137.607 Base-Backbone interact. energy: -0.969 local terms energy: -140.471754 where: bonds (distance) C4'-P energy: -25.297 bonds (distance) P-C4' energy: -27.120 flat angles C4'-P-C4' energy: -28.210 flat angles P-C4'-P energy: -20.143 tors. eta vs tors. theta energy: -39.702 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -420.268454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.268454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.422251 (E_RNA) where: Base-Base interactions energy: -283.916 where: short stacking energy: -129.257 Base-Backbone interact. energy: 0.256 local terms energy: -136.762329 where: bonds (distance) C4'-P energy: -24.154 bonds (distance) P-C4' energy: -29.361 flat angles C4'-P-C4' energy: -29.361 flat angles P-C4'-P energy: -18.834 tors. eta vs tors. theta energy: -35.052 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: 298 Temperature: 1.150000 Total energy: -402.760828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.760828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.870082 (E_RNA) where: Base-Base interactions energy: -274.436 where: short stacking energy: -122.413 Base-Backbone interact. energy: 0.848 local terms energy: -129.282787 where: bonds (distance) C4'-P energy: -23.694 bonds (distance) P-C4' energy: -27.863 flat angles C4'-P-C4' energy: -28.461 flat angles P-C4'-P energy: -19.288 tors. eta vs tors. theta energy: -29.977 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: 6 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -398.544094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.544094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.621517 (E_RNA) where: Base-Base interactions energy: -271.276 where: short stacking energy: -128.544 Base-Backbone interact. energy: -1.313 local terms energy: -126.032124 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -27.967 flat angles C4'-P-C4' energy: -24.591 flat angles P-C4'-P energy: -14.745 tors. eta vs tors. theta energy: -35.558 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: 8, replica: 9 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -329.617885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.617885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.666574 (E_RNA) where: Base-Base interactions energy: -215.253 where: short stacking energy: -95.887 Base-Backbone interact. energy: -0.226 local terms energy: -114.186824 where: bonds (distance) C4'-P energy: -22.295 bonds (distance) P-C4' energy: -25.567 flat angles C4'-P-C4' energy: -31.034 flat angles P-C4'-P energy: -12.371 tors. eta vs tors. theta energy: -22.919 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: 298 Temperature: 1.300000 Total energy: -317.236289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.236289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.356744 (E_RNA) where: Base-Base interactions energy: -210.135 where: short stacking energy: -101.249 Base-Backbone interact. energy: -0.778 local terms energy: -106.443559 where: bonds (distance) C4'-P energy: -20.905 bonds (distance) P-C4' energy: -23.480 flat angles C4'-P-C4' energy: -26.609 flat angles P-C4'-P energy: -9.852 tors. eta vs tors. theta energy: -25.598 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -320.920466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.920466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.101994 (E_RNA) where: Base-Base interactions energy: -217.926 where: short stacking energy: -96.106 Base-Backbone interact. energy: -0.191 local terms energy: -102.985483 where: bonds (distance) C4'-P energy: -15.911 bonds (distance) P-C4' energy: -25.353 flat angles C4'-P-C4' energy: -23.530 flat angles P-C4'-P energy: -19.298 tors. eta vs tors. theta energy: -18.893 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: 1 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -492.997494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.997494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.136377 (E_RNA) where: Base-Base interactions energy: -342.250 where: short stacking energy: -163.240 Base-Backbone interact. energy: -0.004 local terms energy: -150.882956 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -27.775 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -20.981 tors. eta vs tors. theta energy: -44.083 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -478.998295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.998295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.028826 (E_RNA) where: Base-Base interactions energy: -331.547 where: short stacking energy: -149.711 Base-Backbone interact. energy: -0.002 local terms energy: -147.479620 where: bonds (distance) C4'-P energy: -21.473 bonds (distance) P-C4' energy: -29.186 flat angles C4'-P-C4' energy: -29.983 flat angles P-C4'-P energy: -24.487 tors. eta vs tors. theta energy: -42.351 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: 7 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -471.935785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.935785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.935785 (E_RNA) where: Base-Base interactions energy: -328.365 where: short stacking energy: -152.188 Base-Backbone interact. energy: -0.005 local terms energy: -143.566100 where: bonds (distance) C4'-P energy: -19.742 bonds (distance) P-C4' energy: -26.173 flat angles C4'-P-C4' energy: -28.419 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -46.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -459.355821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.355821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.512296 (E_RNA) where: Base-Base interactions energy: -317.145 where: short stacking energy: -143.505 Base-Backbone interact. energy: -0.436 local terms energy: -141.931156 where: bonds (distance) C4'-P energy: -22.879 bonds (distance) P-C4' energy: -27.345 flat angles C4'-P-C4' energy: -26.636 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -43.442 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: 3 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -420.117408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.117408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.129397 (E_RNA) where: Base-Base interactions energy: -290.771 where: short stacking energy: -126.180 Base-Backbone interact. energy: -0.153 local terms energy: -129.204838 where: bonds (distance) C4'-P energy: -22.978 bonds (distance) P-C4' energy: -26.425 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -10.721 tors. eta vs tors. theta energy: -37.122 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: 8 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -411.250418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.250418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.331731 (E_RNA) where: Base-Base interactions energy: -274.456 where: short stacking energy: -123.311 Base-Backbone interact. energy: -0.159 local terms energy: -136.716892 where: bonds (distance) C4'-P energy: -26.484 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -25.179 flat angles P-C4'-P energy: -20.719 tors. eta vs tors. theta energy: -37.829 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -393.433079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.433079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.493428 (E_RNA) where: Base-Base interactions energy: -258.597 where: short stacking energy: -113.473 Base-Backbone interact. energy: -0.069 local terms energy: -134.827343 where: bonds (distance) C4'-P energy: -26.536 bonds (distance) P-C4' energy: -26.882 flat angles C4'-P-C4' energy: -31.553 flat angles P-C4'-P energy: -17.900 tors. eta vs tors. theta energy: -31.956 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: 9 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -323.832455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.832455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.023722 (E_RNA) where: Base-Base interactions energy: -216.576 where: short stacking energy: -92.152 Base-Backbone interact. energy: -0.175 local terms energy: -107.273698 where: bonds (distance) C4'-P energy: -29.020 bonds (distance) P-C4' energy: -27.841 flat angles C4'-P-C4' energy: -18.569 flat angles P-C4'-P energy: -10.662 tors. eta vs tors. theta energy: -21.182 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -312.462117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.462117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.535266 (E_RNA) where: Base-Base interactions energy: -215.518 where: short stacking energy: -95.218 Base-Backbone interact. energy: -0.175 local terms energy: -96.842892 where: bonds (distance) C4'-P energy: -20.789 bonds (distance) P-C4' energy: -16.847 flat angles C4'-P-C4' energy: -21.252 flat angles P-C4'-P energy: -13.315 tors. eta vs tors. theta energy: -24.640 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -284.920390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.920390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.947400 (E_RNA) where: Base-Base interactions energy: -186.020 where: short stacking energy: -83.759 Base-Backbone interact. energy: -0.216 local terms energy: -98.711418 where: bonds (distance) C4'-P energy: -10.792 bonds (distance) P-C4' energy: -24.405 flat angles C4'-P-C4' energy: -25.332 flat angles P-C4'-P energy: -19.634 tors. eta vs tors. theta energy: -18.549 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -496.409935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.409935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.462180 (E_RNA) where: Base-Base interactions energy: -342.480 where: short stacking energy: -158.020 Base-Backbone interact. energy: -0.012 local terms energy: -153.970152 where: bonds (distance) C4'-P energy: -26.419 bonds (distance) P-C4' energy: -27.668 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -21.731 tors. eta vs tors. theta energy: -48.049 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: 4 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -485.597548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.597548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.606552 (E_RNA) where: Base-Base interactions energy: -333.241 where: short stacking energy: -157.527 Base-Backbone interact. energy: -0.007 local terms energy: -152.358287 where: bonds (distance) C4'-P energy: -26.998 bonds (distance) P-C4' energy: -29.520 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -20.052 tors. eta vs tors. theta energy: -46.707 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -483.463400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.463400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.471341 (E_RNA) where: Base-Base interactions energy: -330.142 where: short stacking energy: -150.678 Base-Backbone interact. energy: -0.002 local terms energy: -153.327298 where: bonds (distance) C4'-P energy: -27.993 bonds (distance) P-C4' energy: -30.099 flat angles C4'-P-C4' energy: -29.876 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -42.866 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: 5 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -453.572248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.572248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.827573 (E_RNA) where: Base-Base interactions energy: -319.603 where: short stacking energy: -150.375 Base-Backbone interact. energy: -0.792 local terms energy: -133.432634 where: bonds (distance) C4'-P energy: -25.321 bonds (distance) P-C4' energy: -18.117 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -19.972 tors. eta vs tors. theta energy: -41.002 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -426.456433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.456433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.461552 (E_RNA) where: Base-Base interactions energy: -295.522 where: short stacking energy: -125.343 Base-Backbone interact. energy: 0.272 local terms energy: -131.211561 where: bonds (distance) C4'-P energy: -26.205 bonds (distance) P-C4' energy: -23.806 flat angles C4'-P-C4' energy: -28.281 flat angles P-C4'-P energy: -18.815 tors. eta vs tors. theta energy: -34.105 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -397.416364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.416364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.477222 (E_RNA) where: Base-Base interactions energy: -268.253 where: short stacking energy: -124.454 Base-Backbone interact. energy: -0.916 local terms energy: -128.307977 where: bonds (distance) C4'-P energy: -19.848 bonds (distance) P-C4' energy: -20.817 flat angles C4'-P-C4' energy: -23.733 flat angles P-C4'-P energy: -22.105 tors. eta vs tors. theta energy: -41.804 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: 7, replica: 6 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -400.390032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.390032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.479792 (E_RNA) where: Base-Base interactions energy: -267.075 where: short stacking energy: -117.720 Base-Backbone interact. energy: -0.311 local terms energy: -133.093663 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -30.334 flat angles C4'-P-C4' energy: -27.707 flat angles P-C4'-P energy: -18.208 tors. eta vs tors. theta energy: -32.356 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: 9 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -324.336912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.336912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.459108 (E_RNA) where: Base-Base interactions energy: -215.825 where: short stacking energy: -102.790 Base-Backbone interact. energy: 0.219 local terms energy: -108.853964 where: bonds (distance) C4'-P energy: -16.349 bonds (distance) P-C4' energy: -27.517 flat angles C4'-P-C4' energy: -26.177 flat angles P-C4'-P energy: -13.024 tors. eta vs tors. theta energy: -25.786 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: 2 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -293.769888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.769888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.790366 (E_RNA) where: Base-Base interactions energy: -195.109 where: short stacking energy: -86.437 Base-Backbone interact. energy: -1.489 local terms energy: -97.192455 where: bonds (distance) C4'-P energy: -21.003 bonds (distance) P-C4' energy: -22.027 flat angles C4'-P-C4' energy: -23.412 flat angles P-C4'-P energy: -14.281 tors. eta vs tors. theta energy: -16.469 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: 300 Temperature: 1.350000 Total energy: -284.845673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.845673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.087022 (E_RNA) where: Base-Base interactions energy: -190.886 where: short stacking energy: -77.328 Base-Backbone interact. energy: -0.699 local terms energy: -93.501722 where: bonds (distance) C4'-P energy: -27.314 bonds (distance) P-C4' energy: -22.640 flat angles C4'-P-C4' energy: -17.175 flat angles P-C4'-P energy: -19.315 tors. eta vs tors. theta energy: -7.057 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: 1, replica: 1 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -483.147430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.147430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.302035 (E_RNA) where: Base-Base interactions energy: -330.963 where: short stacking energy: -155.008 Base-Backbone interact. energy: -2.054 local terms energy: -150.285563 where: bonds (distance) C4'-P energy: -28.358 bonds (distance) P-C4' energy: -26.347 flat angles C4'-P-C4' energy: -30.496 flat angles P-C4'-P energy: -19.823 tors. eta vs tors. theta energy: -45.262 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: 2, replica: 7 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -483.818849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.818849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.910472 (E_RNA) where: Base-Base interactions energy: -335.336 where: short stacking energy: -161.616 Base-Backbone interact. energy: -0.948 local terms energy: -147.627157 where: bonds (distance) C4'-P energy: -21.980 bonds (distance) P-C4' energy: -31.087 flat angles C4'-P-C4' energy: -31.879 flat angles P-C4'-P energy: -19.995 tors. eta vs tors. theta energy: -42.686 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: 4 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -476.512658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.512658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.647470 (E_RNA) where: Base-Base interactions energy: -324.196 where: short stacking energy: -154.289 Base-Backbone interact. energy: -0.002 local terms energy: -152.449844 where: bonds (distance) C4'-P energy: -26.229 bonds (distance) P-C4' energy: -30.484 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -21.731 tors. eta vs tors. theta energy: -43.953 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: 5 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -462.871194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.871194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.938975 (E_RNA) where: Base-Base interactions energy: -326.748 where: short stacking energy: -149.139 Base-Backbone interact. energy: -0.006 local terms energy: -136.185101 where: bonds (distance) C4'-P energy: -22.142 bonds (distance) P-C4' energy: -23.583 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -18.102 tors. eta vs tors. theta energy: -41.303 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -412.255454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.255454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.458567 (E_RNA) where: Base-Base interactions energy: -286.738 where: short stacking energy: -129.417 Base-Backbone interact. energy: -0.319 local terms energy: -125.401226 where: bonds (distance) C4'-P energy: -23.612 bonds (distance) P-C4' energy: -22.531 flat angles C4'-P-C4' energy: -28.808 flat angles P-C4'-P energy: -18.234 tors. eta vs tors. theta energy: -32.216 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -395.296321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.296321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.650551 (E_RNA) where: Base-Base interactions energy: -258.040 where: short stacking energy: -124.435 Base-Backbone interact. energy: -0.872 local terms energy: -136.738558 where: bonds (distance) C4'-P energy: -25.174 bonds (distance) P-C4' energy: -26.324 flat angles C4'-P-C4' energy: -28.031 flat angles P-C4'-P energy: -18.580 tors. eta vs tors. theta energy: -38.630 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: 7, replica: 6 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -390.398977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.398977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.438784 (E_RNA) where: Base-Base interactions energy: -261.092 where: short stacking energy: -114.408 Base-Backbone interact. energy: -1.015 local terms energy: -128.331774 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -25.947 flat angles C4'-P-C4' energy: -29.765 flat angles P-C4'-P energy: -14.050 tors. eta vs tors. theta energy: -30.564 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: 2 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -306.042685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.042685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.154934 (E_RNA) where: Base-Base interactions energy: -189.987 where: short stacking energy: -93.653 Base-Backbone interact. energy: -0.527 local terms energy: -115.641356 where: bonds (distance) C4'-P energy: -26.954 bonds (distance) P-C4' energy: -22.340 flat angles C4'-P-C4' energy: -27.544 flat angles P-C4'-P energy: -18.150 tors. eta vs tors. theta energy: -20.654 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -312.012876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.012876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.277448 (E_RNA) where: Base-Base interactions energy: -210.847 where: short stacking energy: -93.524 Base-Backbone interact. energy: -0.665 local terms energy: -100.765502 where: bonds (distance) C4'-P energy: -23.240 bonds (distance) P-C4' energy: -15.229 flat angles C4'-P-C4' energy: -25.559 flat angles P-C4'-P energy: -17.021 tors. eta vs tors. theta energy: -19.716 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -286.289974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.289974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.357713 (E_RNA) where: Base-Base interactions energy: -193.322 where: short stacking energy: -91.411 Base-Backbone interact. energy: -1.027 local terms energy: -92.009142 where: bonds (distance) C4'-P energy: -16.135 bonds (distance) P-C4' energy: -23.981 flat angles C4'-P-C4' energy: -19.731 flat angles P-C4'-P energy: -9.593 tors. eta vs tors. theta energy: -22.569 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -486.839963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.839963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.893554 (E_RNA) where: Base-Base interactions energy: -332.831 where: short stacking energy: -148.305 Base-Backbone interact. energy: -0.225 local terms energy: -153.837550 where: bonds (distance) C4'-P energy: -29.273 bonds (distance) P-C4' energy: -24.947 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -23.155 tors. eta vs tors. theta energy: -45.548 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: 1 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -485.558056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.558056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.577313 (E_RNA) where: Base-Base interactions energy: -328.477 where: short stacking energy: -155.720 Base-Backbone interact. energy: -0.167 local terms energy: -156.933880 where: bonds (distance) C4'-P energy: -28.701 bonds (distance) P-C4' energy: -29.916 flat angles C4'-P-C4' energy: -31.708 flat angles P-C4'-P energy: -20.899 tors. eta vs tors. theta energy: -45.709 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: 5 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -467.954789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.954789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.954789 (E_RNA) where: Base-Base interactions energy: -322.101 where: short stacking energy: -145.394 Base-Backbone interact. energy: -0.255 local terms energy: -145.598609 where: bonds (distance) C4'-P energy: -20.265 bonds (distance) P-C4' energy: -27.079 flat angles C4'-P-C4' energy: -30.724 flat angles P-C4'-P energy: -21.454 tors. eta vs tors. theta energy: -46.076 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: 4 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -461.761165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.761165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.768908 (E_RNA) where: Base-Base interactions energy: -320.477 where: short stacking energy: -145.630 Base-Backbone interact. energy: -0.001 local terms energy: -141.290089 where: bonds (distance) C4'-P energy: -18.620 bonds (distance) P-C4' energy: -20.650 flat angles C4'-P-C4' energy: -31.546 flat angles P-C4'-P energy: -26.543 tors. eta vs tors. theta energy: -43.930 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -426.130480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.130480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.275903 (E_RNA) where: Base-Base interactions energy: -289.777 where: short stacking energy: -126.059 Base-Backbone interact. energy: -0.137 local terms energy: -136.361310 where: bonds (distance) C4'-P energy: -20.384 bonds (distance) P-C4' energy: -29.030 flat angles C4'-P-C4' energy: -28.003 flat angles P-C4'-P energy: -20.700 tors. eta vs tors. theta energy: -38.245 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -398.130893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.130893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.325439 (E_RNA) where: Base-Base interactions energy: -268.367 where: short stacking energy: -125.587 Base-Backbone interact. energy: -0.201 local terms energy: -129.757339 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -24.838 flat angles C4'-P-C4' energy: -26.809 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -32.676 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -336.805386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.805386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.831275 (E_RNA) where: Base-Base interactions energy: -216.752 where: short stacking energy: -104.907 Base-Backbone interact. energy: -0.286 local terms energy: -119.792738 where: bonds (distance) C4'-P energy: -27.755 bonds (distance) P-C4' energy: -23.755 flat angles C4'-P-C4' energy: -26.389 flat angles P-C4'-P energy: -15.307 tors. eta vs tors. theta energy: -26.586 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -381.769227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.769227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.891741 (E_RNA) where: Base-Base interactions energy: -266.374 where: short stacking energy: -111.291 Base-Backbone interact. energy: -0.055 local terms energy: -115.462709 where: bonds (distance) C4'-P energy: -15.081 bonds (distance) P-C4' energy: -25.299 flat angles C4'-P-C4' energy: -31.387 flat angles P-C4'-P energy: -16.465 tors. eta vs tors. theta energy: -27.231 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -308.558108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.558108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.808310 (E_RNA) where: Base-Base interactions energy: -201.624 where: short stacking energy: -102.203 Base-Backbone interact. energy: -0.799 local terms energy: -106.385837 where: bonds (distance) C4'-P energy: -25.819 bonds (distance) P-C4' energy: -23.670 flat angles C4'-P-C4' energy: -18.855 flat angles P-C4'-P energy: -17.418 tors. eta vs tors. theta energy: -20.624 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: 9 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -284.038335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.038335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.309379 (E_RNA) where: Base-Base interactions energy: -186.336 where: short stacking energy: -80.222 Base-Backbone interact. energy: -1.006 local terms energy: -96.967627 where: bonds (distance) C4'-P energy: -23.869 bonds (distance) P-C4' energy: -22.816 flat angles C4'-P-C4' energy: -20.097 flat angles P-C4'-P energy: -15.702 tors. eta vs tors. theta energy: -14.484 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: 7 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -493.121360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.121360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.220178 (E_RNA) where: Base-Base interactions energy: -334.119 where: short stacking energy: -152.857 Base-Backbone interact. energy: -0.020 local terms energy: -159.081334 where: bonds (distance) C4'-P energy: -26.295 bonds (distance) P-C4' energy: -24.936 flat angles C4'-P-C4' energy: -33.576 flat angles P-C4'-P energy: -27.172 tors. eta vs tors. theta energy: -47.102 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -495.817823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.817823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.874398 (E_RNA) where: Base-Base interactions energy: -343.834 where: short stacking energy: -152.019 Base-Backbone interact. energy: -0.388 local terms energy: -151.653009 where: bonds (distance) C4'-P energy: -27.959 bonds (distance) P-C4' energy: -29.023 flat angles C4'-P-C4' energy: -32.725 flat angles P-C4'-P energy: -16.783 tors. eta vs tors. theta energy: -45.163 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -467.526918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.526918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.529490 (E_RNA) where: Base-Base interactions energy: -318.958 where: short stacking energy: -145.291 Base-Backbone interact. energy: 0.283 local terms energy: -148.854493 where: bonds (distance) C4'-P energy: -24.646 bonds (distance) P-C4' energy: -27.823 flat angles C4'-P-C4' energy: -32.532 flat angles P-C4'-P energy: -20.881 tors. eta vs tors. theta energy: -42.972 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -476.328660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.328660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.636669 (E_RNA) where: Base-Base interactions energy: -331.858 where: short stacking energy: -154.327 Base-Backbone interact. energy: -0.008 local terms energy: -144.770063 where: bonds (distance) C4'-P energy: -25.020 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -19.080 tors. eta vs tors. theta energy: -43.475 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: 4 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -459.999083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.999083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.035812 (E_RNA) where: Base-Base interactions energy: -321.309 where: short stacking energy: -150.391 Base-Backbone interact. energy: 0.296 local terms energy: -139.022872 where: bonds (distance) C4'-P energy: -25.446 bonds (distance) P-C4' energy: -23.394 flat angles C4'-P-C4' energy: -27.855 flat angles P-C4'-P energy: -19.012 tors. eta vs tors. theta energy: -43.316 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: 8 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -393.508523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.508523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.650425 (E_RNA) where: Base-Base interactions energy: -266.221 where: short stacking energy: -121.574 Base-Backbone interact. energy: -0.994 local terms energy: -126.436168 where: bonds (distance) C4'-P energy: -22.930 bonds (distance) P-C4' energy: -23.308 flat angles C4'-P-C4' energy: -28.233 flat angles P-C4'-P energy: -17.939 tors. eta vs tors. theta energy: -34.026 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: 2 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -313.133045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.133045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.139526 (E_RNA) where: Base-Base interactions energy: -204.785 where: short stacking energy: -99.240 Base-Backbone interact. energy: -0.075 local terms energy: -108.280247 where: bonds (distance) C4'-P energy: -26.448 bonds (distance) P-C4' energy: -23.924 flat angles C4'-P-C4' energy: -28.872 flat angles P-C4'-P energy: -10.985 tors. eta vs tors. theta energy: -18.051 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: 303 Temperature: 1.250000 Total energy: -324.049784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.049784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.169792 (E_RNA) where: Base-Base interactions energy: -210.035 where: short stacking energy: -100.410 Base-Backbone interact. energy: 1.589 local terms energy: -115.724084 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -20.974 flat angles C4'-P-C4' energy: -27.056 flat angles P-C4'-P energy: -17.754 tors. eta vs tors. theta energy: -26.707 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -338.608389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.608389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.073293 (E_RNA) where: Base-Base interactions energy: -218.200 where: short stacking energy: -95.365 Base-Backbone interact. energy: 3.601 local terms energy: -124.474081 where: bonds (distance) C4'-P energy: -29.964 bonds (distance) P-C4' energy: -30.799 flat angles C4'-P-C4' energy: -27.068 flat angles P-C4'-P energy: -15.190 tors. eta vs tors. theta energy: -21.452 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: 10, replica: 9 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -280.704329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.704329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.872515 (E_RNA) where: Base-Base interactions energy: -194.637 where: short stacking energy: -84.129 Base-Backbone interact. energy: -0.560 local terms energy: -85.674938 where: bonds (distance) C4'-P energy: -11.874 bonds (distance) P-C4' energy: -22.229 flat angles C4'-P-C4' energy: -21.153 flat angles P-C4'-P energy: -15.400 tors. eta vs tors. theta energy: -15.019 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: 1 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -490.403371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.403371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.480201 (E_RNA) where: Base-Base interactions energy: -337.661 where: short stacking energy: -153.990 Base-Backbone interact. energy: -0.015 local terms energy: -152.803350 where: bonds (distance) C4'-P energy: -26.845 bonds (distance) P-C4' energy: -27.555 flat angles C4'-P-C4' energy: -30.125 flat angles P-C4'-P energy: -21.754 tors. eta vs tors. theta energy: -46.524 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: 7 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -483.950517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.950517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.022544 (E_RNA) where: Base-Base interactions energy: -329.661 where: short stacking energy: -156.241 Base-Backbone interact. energy: -0.216 local terms energy: -154.144774 where: bonds (distance) C4'-P energy: -24.010 bonds (distance) P-C4' energy: -25.813 flat angles C4'-P-C4' energy: -34.696 flat angles P-C4'-P energy: -21.790 tors. eta vs tors. theta energy: -47.836 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -466.239052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.239052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.270865 (E_RNA) where: Base-Base interactions energy: -317.761 where: short stacking energy: -142.931 Base-Backbone interact. energy: -0.648 local terms energy: -147.861757 where: bonds (distance) C4'-P energy: -25.889 bonds (distance) P-C4' energy: -25.530 flat angles C4'-P-C4' energy: -27.484 flat angles P-C4'-P energy: -25.607 tors. eta vs tors. theta energy: -43.352 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: 5 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -459.207774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.207774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.208116 (E_RNA) where: Base-Base interactions energy: -318.321 where: short stacking energy: -145.461 Base-Backbone interact. energy: -0.402 local terms energy: -140.484660 where: bonds (distance) C4'-P energy: -24.068 bonds (distance) P-C4' energy: -22.641 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -20.278 tors. eta vs tors. theta energy: -43.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -417.977849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.977849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.009756 (E_RNA) where: Base-Base interactions energy: -279.954 where: short stacking energy: -133.585 Base-Backbone interact. energy: -0.183 local terms energy: -137.872963 where: bonds (distance) C4'-P energy: -23.807 bonds (distance) P-C4' energy: -29.282 flat angles C4'-P-C4' energy: -28.888 flat angles P-C4'-P energy: -20.342 tors. eta vs tors. theta energy: -35.553 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: 4 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -439.173018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.173018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.201172 (E_RNA) where: Base-Base interactions energy: -306.919 where: short stacking energy: -132.673 Base-Backbone interact. energy: -0.177 local terms energy: -132.105594 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -17.045 flat angles C4'-P-C4' energy: -28.767 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -39.821 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: 10 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -339.863377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.863377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.984188 (E_RNA) where: Base-Base interactions energy: -221.328 where: short stacking energy: -105.132 Base-Backbone interact. energy: -0.328 local terms energy: -118.328500 where: bonds (distance) C4'-P energy: -24.481 bonds (distance) P-C4' energy: -24.165 flat angles C4'-P-C4' energy: -22.748 flat angles P-C4'-P energy: -25.178 tors. eta vs tors. theta energy: -21.757 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: 2 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -307.931822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.931822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.177866 (E_RNA) where: Base-Base interactions energy: -197.758 where: short stacking energy: -87.459 Base-Backbone interact. energy: 1.058 local terms energy: -111.478588 where: bonds (distance) C4'-P energy: -25.451 bonds (distance) P-C4' energy: -17.128 flat angles C4'-P-C4' energy: -24.875 flat angles P-C4'-P energy: -18.593 tors. eta vs tors. theta energy: -25.430 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: 9, replica: 6 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -308.938029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.938029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.116366 (E_RNA) where: Base-Base interactions energy: -203.043 where: short stacking energy: -99.977 Base-Backbone interact. energy: -1.146 local terms energy: -104.926959 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -26.731 flat angles C4'-P-C4' energy: -21.736 flat angles P-C4'-P energy: -9.342 tors. eta vs tors. theta energy: -22.605 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -282.236449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.236449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.961617 (E_RNA) where: Base-Base interactions energy: -183.892 where: short stacking energy: -89.121 Base-Backbone interact. energy: -0.819 local terms energy: -98.250980 where: bonds (distance) C4'-P energy: -19.982 bonds (distance) P-C4' energy: -22.143 flat angles C4'-P-C4' energy: -20.805 flat angles P-C4'-P energy: -16.112 tors. eta vs tors. theta energy: -19.209 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: 1, replica: 1 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -493.548074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.548074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.678528 (E_RNA) where: Base-Base interactions energy: -339.861 where: short stacking energy: -155.970 Base-Backbone interact. energy: -0.795 local terms energy: -153.022379 where: bonds (distance) C4'-P energy: -23.443 bonds (distance) P-C4' energy: -28.393 flat angles C4'-P-C4' energy: -29.206 flat angles P-C4'-P energy: -26.410 tors. eta vs tors. theta energy: -45.570 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: 305 Temperature: 0.950000 Total energy: -481.153345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.153345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.258660 (E_RNA) where: Base-Base interactions energy: -329.776 where: short stacking energy: -156.651 Base-Backbone interact. energy: -0.006 local terms energy: -151.476507 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -28.452 flat angles C4'-P-C4' energy: -29.716 flat angles P-C4'-P energy: -20.817 tors. eta vs tors. theta energy: -46.654 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: 7 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -481.853227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.853227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.956853 (E_RNA) where: Base-Base interactions energy: -329.693 where: short stacking energy: -152.529 Base-Backbone interact. energy: 0.169 local terms energy: -152.432310 where: bonds (distance) C4'-P energy: -24.611 bonds (distance) P-C4' energy: -26.447 flat angles C4'-P-C4' energy: -32.486 flat angles P-C4'-P energy: -21.745 tors. eta vs tors. theta energy: -47.143 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: 5 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -489.670640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.670640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.672792 (E_RNA) where: Base-Base interactions energy: -333.938 where: short stacking energy: -154.025 Base-Backbone interact. energy: -1.486 local terms energy: -154.248290 where: bonds (distance) C4'-P energy: -29.057 bonds (distance) P-C4' energy: -29.647 flat angles C4'-P-C4' energy: -32.203 flat angles P-C4'-P energy: -21.238 tors. eta vs tors. theta energy: -42.104 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -417.680689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.680689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.815502 (E_RNA) where: Base-Base interactions energy: -275.991 where: short stacking energy: -128.637 Base-Backbone interact. energy: 1.152 local terms energy: -142.976361 where: bonds (distance) C4'-P energy: -27.518 bonds (distance) P-C4' energy: -25.439 flat angles C4'-P-C4' energy: -29.863 flat angles P-C4'-P energy: -20.714 tors. eta vs tors. theta energy: -39.441 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -407.581736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.581736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.628069 (E_RNA) where: Base-Base interactions energy: -270.066 where: short stacking energy: -128.091 Base-Backbone interact. energy: -0.204 local terms energy: -137.358396 where: bonds (distance) C4'-P energy: -25.964 bonds (distance) P-C4' energy: -24.919 flat angles C4'-P-C4' energy: -28.163 flat angles P-C4'-P energy: -17.513 tors. eta vs tors. theta energy: -40.799 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: 305 Temperature: 1.200000 Total energy: -346.517224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.517224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.869466 (E_RNA) where: Base-Base interactions energy: -234.984 where: short stacking energy: -113.293 Base-Backbone interact. energy: 1.089 local terms energy: -112.974948 where: bonds (distance) C4'-P energy: -18.230 bonds (distance) P-C4' energy: -23.079 flat angles C4'-P-C4' energy: -29.661 flat angles P-C4'-P energy: -10.710 tors. eta vs tors. theta energy: -31.295 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: 305 Temperature: 1.250000 Total energy: -338.601503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.601503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.649939 (E_RNA) where: Base-Base interactions energy: -222.973 where: short stacking energy: -97.172 Base-Backbone interact. energy: -0.782 local terms energy: -114.894285 where: bonds (distance) C4'-P energy: -27.153 bonds (distance) P-C4' energy: -24.054 flat angles C4'-P-C4' energy: -25.977 flat angles P-C4'-P energy: -16.300 tors. eta vs tors. theta energy: -21.411 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: 2 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -288.205224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.205224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.363257 (E_RNA) where: Base-Base interactions energy: -180.501 where: short stacking energy: -84.495 Base-Backbone interact. energy: 0.155 local terms energy: -108.017260 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -30.579 flat angles C4'-P-C4' energy: -17.543 flat angles P-C4'-P energy: -14.708 tors. eta vs tors. theta energy: -17.792 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: 9 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -272.698948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.698948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.963177 (E_RNA) where: Base-Base interactions energy: -172.245 where: short stacking energy: -76.934 Base-Backbone interact. energy: -0.252 local terms energy: -100.466405 where: bonds (distance) C4'-P energy: -17.219 bonds (distance) P-C4' energy: -25.929 flat angles C4'-P-C4' energy: -26.668 flat angles P-C4'-P energy: -16.193 tors. eta vs tors. theta energy: -14.457 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: 1, replica: 3 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -487.608418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.608418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.629151 (E_RNA) where: Base-Base interactions energy: -329.280 where: short stacking energy: -160.285 Base-Backbone interact. energy: -0.318 local terms energy: -158.031169 where: bonds (distance) C4'-P energy: -25.522 bonds (distance) P-C4' energy: -29.346 flat angles C4'-P-C4' energy: -32.948 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: -49.164 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -490.456800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.456800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.471570 (E_RNA) where: Base-Base interactions energy: -343.279 where: short stacking energy: -158.951 Base-Backbone interact. energy: -0.096 local terms energy: -147.096780 where: bonds (distance) C4'-P energy: -26.312 bonds (distance) P-C4' energy: -18.590 flat angles C4'-P-C4' energy: -31.857 flat angles P-C4'-P energy: -25.917 tors. eta vs tors. theta energy: -44.421 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: 5 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -472.049022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.049022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.219843 (E_RNA) where: Base-Base interactions energy: -320.954 where: short stacking energy: -155.310 Base-Backbone interact. energy: -0.131 local terms energy: -151.134249 where: bonds (distance) C4'-P energy: -30.884 bonds (distance) P-C4' energy: -24.579 flat angles C4'-P-C4' energy: -30.913 flat angles P-C4'-P energy: -19.658 tors. eta vs tors. theta energy: -45.100 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: 7 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -470.846420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.846420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.882482 (E_RNA) where: Base-Base interactions energy: -329.296 where: short stacking energy: -152.427 Base-Backbone interact. energy: -0.638 local terms energy: -140.948065 where: bonds (distance) C4'-P energy: -26.557 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -28.387 flat angles P-C4'-P energy: -16.535 tors. eta vs tors. theta energy: -43.473 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -412.021808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.021808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.084197 (E_RNA) where: Base-Base interactions energy: -280.545 where: short stacking energy: -124.886 Base-Backbone interact. energy: -0.381 local terms energy: -131.157803 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -24.410 flat angles C4'-P-C4' energy: -28.187 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -32.395 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: 8 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -398.761580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.761580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.770786 (E_RNA) where: Base-Base interactions energy: -263.596 where: short stacking energy: -115.079 Base-Backbone interact. energy: -0.489 local terms energy: -134.686074 where: bonds (distance) C4'-P energy: -29.135 bonds (distance) P-C4' energy: -21.672 flat angles C4'-P-C4' energy: -28.894 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -32.236 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -372.165879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.165879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.290984 (E_RNA) where: Base-Base interactions energy: -251.383 where: short stacking energy: -106.726 Base-Backbone interact. energy: -0.400 local terms energy: -120.508558 where: bonds (distance) C4'-P energy: -18.628 bonds (distance) P-C4' energy: -29.978 flat angles C4'-P-C4' energy: -25.606 flat angles P-C4'-P energy: -16.326 tors. eta vs tors. theta energy: -29.970 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: 306 Temperature: 1.250000 Total energy: -339.573335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.573335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.627929 (E_RNA) where: Base-Base interactions energy: -228.399 where: short stacking energy: -100.696 Base-Backbone interact. energy: -1.531 local terms energy: -109.698117 where: bonds (distance) C4'-P energy: -18.602 bonds (distance) P-C4' energy: -25.200 flat angles C4'-P-C4' energy: -23.851 flat angles P-C4'-P energy: -17.622 tors. eta vs tors. theta energy: -24.423 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -298.917708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.917708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.087478 (E_RNA) where: Base-Base interactions energy: -209.362 where: short stacking energy: -88.727 Base-Backbone interact. energy: -0.725 local terms energy: -89.000390 where: bonds (distance) C4'-P energy: -14.626 bonds (distance) P-C4' energy: -23.392 flat angles C4'-P-C4' energy: -24.298 flat angles P-C4'-P energy: -12.570 tors. eta vs tors. theta energy: -14.115 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -274.556582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.556582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.903755 (E_RNA) where: Base-Base interactions energy: -176.468 where: short stacking energy: -71.577 Base-Backbone interact. energy: -0.484 local terms energy: -97.952090 where: bonds (distance) C4'-P energy: -22.801 bonds (distance) P-C4' energy: -26.449 flat angles C4'-P-C4' energy: -21.379 flat angles P-C4'-P energy: -19.844 tors. eta vs tors. theta energy: -7.479 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: 1, replica: 3 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -492.977775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.977775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.008970 (E_RNA) where: Base-Base interactions energy: -335.849 where: short stacking energy: -157.228 Base-Backbone interact. energy: -1.043 local terms energy: -156.117305 where: bonds (distance) C4'-P energy: -30.907 bonds (distance) P-C4' energy: -24.710 flat angles C4'-P-C4' energy: -35.416 flat angles P-C4'-P energy: -20.753 tors. eta vs tors. theta energy: -44.332 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: 5 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -471.704111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.704111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.908731 (E_RNA) where: Base-Base interactions energy: -320.456 where: short stacking energy: -143.852 Base-Backbone interact. energy: -0.005 local terms energy: -151.447170 where: bonds (distance) C4'-P energy: -31.744 bonds (distance) P-C4' energy: -21.930 flat angles C4'-P-C4' energy: -25.142 flat angles P-C4'-P energy: -27.078 tors. eta vs tors. theta energy: -45.553 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -474.833605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.833605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.877286 (E_RNA) where: Base-Base interactions energy: -321.694 where: short stacking energy: -147.158 Base-Backbone interact. energy: -0.318 local terms energy: -152.865566 where: bonds (distance) C4'-P energy: -27.975 bonds (distance) P-C4' energy: -26.453 flat angles C4'-P-C4' energy: -32.677 flat angles P-C4'-P energy: -22.059 tors. eta vs tors. theta energy: -43.701 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -472.034983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.034983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.054804 (E_RNA) where: Base-Base interactions energy: -323.430 where: short stacking energy: -149.121 Base-Backbone interact. energy: -0.673 local terms energy: -147.951539 where: bonds (distance) C4'-P energy: -21.986 bonds (distance) P-C4' energy: -25.971 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: -46.814 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -399.769168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.769168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.860870 (E_RNA) where: Base-Base interactions energy: -272.616 where: short stacking energy: -120.230 Base-Backbone interact. energy: -0.335 local terms energy: -126.909416 where: bonds (distance) C4'-P energy: -26.598 bonds (distance) P-C4' energy: -18.164 flat angles C4'-P-C4' energy: -30.618 flat angles P-C4'-P energy: -17.121 tors. eta vs tors. theta energy: -34.408 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: 8 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -416.336762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.336762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.377852 (E_RNA) where: Base-Base interactions energy: -281.614 where: short stacking energy: -115.775 Base-Backbone interact. energy: -0.079 local terms energy: -134.685380 where: bonds (distance) C4'-P energy: -24.048 bonds (distance) P-C4' energy: -23.613 flat angles C4'-P-C4' energy: -28.299 flat angles P-C4'-P energy: -22.606 tors. eta vs tors. theta energy: -36.119 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -360.437013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.437013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.439391 (E_RNA) where: Base-Base interactions energy: -247.273 where: short stacking energy: -117.089 Base-Backbone interact. energy: -0.276 local terms energy: -112.889772 where: bonds (distance) C4'-P energy: -17.668 bonds (distance) P-C4' energy: -29.585 flat angles C4'-P-C4' energy: -26.809 flat angles P-C4'-P energy: -11.305 tors. eta vs tors. theta energy: -27.523 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -336.935622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.935622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.460021 (E_RNA) where: Base-Base interactions energy: -226.089 where: short stacking energy: -101.485 Base-Backbone interact. energy: -0.643 local terms energy: -110.728257 where: bonds (distance) C4'-P energy: -22.006 bonds (distance) P-C4' energy: -26.264 flat angles C4'-P-C4' energy: -24.165 flat angles P-C4'-P energy: -20.306 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -281.674159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.674159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.894471 (E_RNA) where: Base-Base interactions energy: -184.608 where: short stacking energy: -74.062 Base-Backbone interact. energy: -1.258 local terms energy: -96.028754 where: bonds (distance) C4'-P energy: -27.645 bonds (distance) P-C4' energy: -23.375 flat angles C4'-P-C4' energy: -22.044 flat angles P-C4'-P energy: -6.409 tors. eta vs tors. theta energy: -16.556 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -275.356102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.356102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.414722 (E_RNA) where: Base-Base interactions energy: -182.406 where: short stacking energy: -80.274 Base-Backbone interact. energy: -0.649 local terms energy: -92.359526 where: bonds (distance) C4'-P energy: -14.857 bonds (distance) P-C4' energy: -22.198 flat angles C4'-P-C4' energy: -20.118 flat angles P-C4'-P energy: -17.938 tors. eta vs tors. theta energy: -17.249 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: 5 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -486.620635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.620635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.652517 (E_RNA) where: Base-Base interactions energy: -327.601 where: short stacking energy: -148.856 Base-Backbone interact. energy: -0.001 local terms energy: -159.050615 where: bonds (distance) C4'-P energy: -28.449 bonds (distance) P-C4' energy: -29.269 flat angles C4'-P-C4' energy: -32.704 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -46.667 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -489.635256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.635256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.664615 (E_RNA) where: Base-Base interactions energy: -331.190 where: short stacking energy: -151.401 Base-Backbone interact. energy: -0.077 local terms energy: -158.397991 where: bonds (distance) C4'-P energy: -27.587 bonds (distance) P-C4' energy: -31.704 flat angles C4'-P-C4' energy: -27.256 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -47.810 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: 7 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -472.028866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.028866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.139214 (E_RNA) where: Base-Base interactions energy: -329.347 where: short stacking energy: -148.730 Base-Backbone interact. energy: -0.112 local terms energy: -142.680438 where: bonds (distance) C4'-P energy: -29.319 bonds (distance) P-C4' energy: -24.663 flat angles C4'-P-C4' energy: -27.713 flat angles P-C4'-P energy: -16.631 tors. eta vs tors. theta energy: -44.354 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: 1 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -464.293405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.293405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.374890 (E_RNA) where: Base-Base interactions energy: -320.267 where: short stacking energy: -148.501 Base-Backbone interact. energy: -0.074 local terms energy: -144.033868 where: bonds (distance) C4'-P energy: -24.462 bonds (distance) P-C4' energy: -26.898 flat angles C4'-P-C4' energy: -27.126 flat angles P-C4'-P energy: -21.288 tors. eta vs tors. theta energy: -44.260 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: 4 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -414.199330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.199330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.331733 (E_RNA) where: Base-Base interactions energy: -281.103 where: short stacking energy: -119.810 Base-Backbone interact. energy: -0.288 local terms energy: -132.940268 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -29.185 flat angles C4'-P-C4' energy: -26.811 flat angles P-C4'-P energy: -18.556 tors. eta vs tors. theta energy: -33.259 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -412.869736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.869736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.971687 (E_RNA) where: Base-Base interactions energy: -281.384 where: short stacking energy: -127.680 Base-Backbone interact. energy: -0.109 local terms energy: -131.479217 where: bonds (distance) C4'-P energy: -28.411 bonds (distance) P-C4' energy: -24.983 flat angles C4'-P-C4' energy: -22.675 flat angles P-C4'-P energy: -19.071 tors. eta vs tors. theta energy: -36.339 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -349.915596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.915596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.013460 (E_RNA) where: Base-Base interactions energy: -244.524 where: short stacking energy: -112.030 Base-Backbone interact. energy: -0.711 local terms energy: -104.778249 where: bonds (distance) C4'-P energy: -21.309 bonds (distance) P-C4' energy: -18.215 flat angles C4'-P-C4' energy: -23.754 flat angles P-C4'-P energy: -15.482 tors. eta vs tors. theta energy: -26.018 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -364.142134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.142134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.318756 (E_RNA) where: Base-Base interactions energy: -251.274 where: short stacking energy: -113.214 Base-Backbone interact. energy: -0.008 local terms energy: -113.036328 where: bonds (distance) C4'-P energy: -17.669 bonds (distance) P-C4' energy: -27.154 flat angles C4'-P-C4' energy: -17.104 flat angles P-C4'-P energy: -15.419 tors. eta vs tors. theta energy: -35.691 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -291.333732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.333732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.455977 (E_RNA) where: Base-Base interactions energy: -182.428 where: short stacking energy: -90.695 Base-Backbone interact. energy: -0.786 local terms energy: -108.241897 where: bonds (distance) C4'-P energy: -20.077 bonds (distance) P-C4' energy: -24.730 flat angles C4'-P-C4' energy: -27.158 flat angles P-C4'-P energy: -13.623 tors. eta vs tors. theta energy: -22.654 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: 2 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -275.475118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.475118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.552383 (E_RNA) where: Base-Base interactions energy: -190.744 where: short stacking energy: -79.632 Base-Backbone interact. energy: -0.299 local terms energy: -84.509360 where: bonds (distance) C4'-P energy: -19.548 bonds (distance) P-C4' energy: -18.118 flat angles C4'-P-C4' energy: -15.593 flat angles P-C4'-P energy: -19.628 tors. eta vs tors. theta energy: -11.623 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -493.680578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.680578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.714167 (E_RNA) where: Base-Base interactions energy: -340.259 where: short stacking energy: -160.443 Base-Backbone interact. energy: -0.246 local terms energy: -153.209112 where: bonds (distance) C4'-P energy: -27.416 bonds (distance) P-C4' energy: -28.174 flat angles C4'-P-C4' energy: -30.305 flat angles P-C4'-P energy: -20.222 tors. eta vs tors. theta energy: -47.092 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: 7 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -491.656694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.656694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.739443 (E_RNA) where: Base-Base interactions energy: -333.545 where: short stacking energy: -158.245 Base-Backbone interact. energy: 0.194 local terms energy: -158.388018 where: bonds (distance) C4'-P energy: -28.696 bonds (distance) P-C4' energy: -31.566 flat angles C4'-P-C4' energy: -31.515 flat angles P-C4'-P energy: -20.371 tors. eta vs tors. theta energy: -46.240 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: 3 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -481.884897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.884897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.925441 (E_RNA) where: Base-Base interactions energy: -328.208 where: short stacking energy: -153.765 Base-Backbone interact. energy: -0.008 local terms energy: -153.708950 where: bonds (distance) C4'-P energy: -27.003 bonds (distance) P-C4' energy: -28.577 flat angles C4'-P-C4' energy: -27.386 flat angles P-C4'-P energy: -24.069 tors. eta vs tors. theta energy: -46.674 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -470.174473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.174473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.219646 (E_RNA) where: Base-Base interactions energy: -324.127 where: short stacking energy: -150.430 Base-Backbone interact. energy: -0.657 local terms energy: -145.435632 where: bonds (distance) C4'-P energy: -22.274 bonds (distance) P-C4' energy: -27.127 flat angles C4'-P-C4' energy: -32.889 flat angles P-C4'-P energy: -21.148 tors. eta vs tors. theta energy: -41.998 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: 4 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -420.225843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.225843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.349759 (E_RNA) where: Base-Base interactions energy: -280.630 where: short stacking energy: -127.294 Base-Backbone interact. energy: -0.938 local terms energy: -138.782256 where: bonds (distance) C4'-P energy: -26.708 bonds (distance) P-C4' energy: -28.367 flat angles C4'-P-C4' energy: -28.208 flat angles P-C4'-P energy: -18.643 tors. eta vs tors. theta energy: -36.856 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: 8 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -401.920957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.920957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.959567 (E_RNA) where: Base-Base interactions energy: -272.612 where: short stacking energy: -125.025 Base-Backbone interact. energy: -0.323 local terms energy: -129.025470 where: bonds (distance) C4'-P energy: -28.379 bonds (distance) P-C4' energy: -24.795 flat angles C4'-P-C4' energy: -22.574 flat angles P-C4'-P energy: -14.544 tors. eta vs tors. theta energy: -38.733 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -362.202156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.202156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.535631 (E_RNA) where: Base-Base interactions energy: -244.483 where: short stacking energy: -109.965 Base-Backbone interact. energy: -0.546 local terms energy: -117.506723 where: bonds (distance) C4'-P energy: -19.594 bonds (distance) P-C4' energy: -24.887 flat angles C4'-P-C4' energy: -24.490 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -26.820 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: 309 Temperature: 1.250000 Total energy: -370.698890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.698890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.990278 (E_RNA) where: Base-Base interactions energy: -253.544 where: short stacking energy: -120.405 Base-Backbone interact. energy: -0.576 local terms energy: -116.870428 where: bonds (distance) C4'-P energy: -20.572 bonds (distance) P-C4' energy: -23.814 flat angles C4'-P-C4' energy: -26.171 flat angles P-C4'-P energy: -15.598 tors. eta vs tors. theta energy: -30.715 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: 9 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -293.937811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.937811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.200783 (E_RNA) where: Base-Base interactions energy: -185.604 where: short stacking energy: -86.941 Base-Backbone interact. energy: -0.744 local terms energy: -107.852887 where: bonds (distance) C4'-P energy: -26.594 bonds (distance) P-C4' energy: -26.759 flat angles C4'-P-C4' energy: -22.515 flat angles P-C4'-P energy: -17.405 tors. eta vs tors. theta energy: -14.580 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -285.322411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.322411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.357737 (E_RNA) where: Base-Base interactions energy: -178.131 where: short stacking energy: -85.476 Base-Backbone interact. energy: 1.058 local terms energy: -108.284994 where: bonds (distance) C4'-P energy: -17.414 bonds (distance) P-C4' energy: -26.936 flat angles C4'-P-C4' energy: -27.095 flat angles P-C4'-P energy: -20.382 tors. eta vs tors. theta energy: -16.458 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: 310 Temperature: 0.900000 Total energy: -488.627332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.627332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.738189 (E_RNA) where: Base-Base interactions energy: -332.280 where: short stacking energy: -154.442 Base-Backbone interact. energy: -1.201 local terms energy: -155.257233 where: bonds (distance) C4'-P energy: -27.471 bonds (distance) P-C4' energy: -30.033 flat angles C4'-P-C4' energy: -29.679 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: -46.077 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: 310 Temperature: 0.950000 Total energy: -483.544619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.544619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.601521 (E_RNA) where: Base-Base interactions energy: -334.734 where: short stacking energy: -148.468 Base-Backbone interact. energy: -0.202 local terms energy: -148.665002 where: bonds (distance) C4'-P energy: -30.610 bonds (distance) P-C4' energy: -28.039 flat angles C4'-P-C4' energy: -24.369 flat angles P-C4'-P energy: -19.262 tors. eta vs tors. theta energy: -46.385 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: 310 Temperature: 1.000000 Total energy: -473.987013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.987013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.989894 (E_RNA) where: Base-Base interactions energy: -324.413 where: short stacking energy: -147.791 Base-Backbone interact. energy: -0.559 local terms energy: -149.017604 where: bonds (distance) C4'-P energy: -19.191 bonds (distance) P-C4' energy: -29.696 flat angles C4'-P-C4' energy: -31.287 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -44.805 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -461.032821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.032821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.254023 (E_RNA) where: Base-Base interactions energy: -318.756 where: short stacking energy: -153.982 Base-Backbone interact. energy: -0.216 local terms energy: -142.281988 where: bonds (distance) C4'-P energy: -20.032 bonds (distance) P-C4' energy: -25.473 flat angles C4'-P-C4' energy: -28.565 flat angles P-C4'-P energy: -22.835 tors. eta vs tors. theta energy: -45.377 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: 4 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -440.653865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.653865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.845787 (E_RNA) where: Base-Base interactions energy: -296.841 where: short stacking energy: -135.935 Base-Backbone interact. energy: -0.977 local terms energy: -143.027575 where: bonds (distance) C4'-P energy: -23.389 bonds (distance) P-C4' energy: -29.883 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -38.479 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: 8 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -423.975687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.975687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.074138 (E_RNA) where: Base-Base interactions energy: -286.208 where: short stacking energy: -131.230 Base-Backbone interact. energy: -0.595 local terms energy: -137.271196 where: bonds (distance) C4'-P energy: -28.025 bonds (distance) P-C4' energy: -27.808 flat angles C4'-P-C4' energy: -25.030 flat angles P-C4'-P energy: -16.778 tors. eta vs tors. theta energy: -39.630 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: 310 Temperature: 1.200000 Total energy: -385.838729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.838729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.948076 (E_RNA) where: Base-Base interactions energy: -256.669 where: short stacking energy: -116.819 Base-Backbone interact. energy: -0.303 local terms energy: -128.975817 where: bonds (distance) C4'-P energy: -16.305 bonds (distance) P-C4' energy: -26.751 flat angles C4'-P-C4' energy: -30.350 flat angles P-C4'-P energy: -21.384 tors. eta vs tors. theta energy: -34.186 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -329.706266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.706266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.781675 (E_RNA) where: Base-Base interactions energy: -217.216 where: short stacking energy: -107.512 Base-Backbone interact. energy: 2.097 local terms energy: -114.663155 where: bonds (distance) C4'-P energy: -24.168 bonds (distance) P-C4' energy: -22.525 flat angles C4'-P-C4' energy: -23.382 flat angles P-C4'-P energy: -17.516 tors. eta vs tors. theta energy: -27.071 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: 9 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -317.302116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.302116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.302116 (E_RNA) where: Base-Base interactions energy: -221.830 where: short stacking energy: -96.419 Base-Backbone interact. energy: -0.511 local terms energy: -94.960523 where: bonds (distance) C4'-P energy: -17.676 bonds (distance) P-C4' energy: -17.993 flat angles C4'-P-C4' energy: -20.274 flat angles P-C4'-P energy: -16.174 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: 10, replica: 2 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -301.307330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.307330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.370652 (E_RNA) where: Base-Base interactions energy: -210.060 where: short stacking energy: -91.962 Base-Backbone interact. energy: -1.048 local terms energy: -90.263297 where: bonds (distance) C4'-P energy: -19.109 bonds (distance) P-C4' energy: -23.597 flat angles C4'-P-C4' energy: -18.702 flat angles P-C4'-P energy: -13.590 tors. eta vs tors. theta energy: -15.265 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: 5 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -489.523068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.523068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.593803 (E_RNA) where: Base-Base interactions energy: -336.085 where: short stacking energy: -157.670 Base-Backbone interact. energy: -0.175 local terms energy: -153.333502 where: bonds (distance) C4'-P energy: -24.393 bonds (distance) P-C4' energy: -28.195 flat angles C4'-P-C4' energy: -28.244 flat angles P-C4'-P energy: -25.116 tors. eta vs tors. theta energy: -47.386 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -481.039198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.039198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.055360 (E_RNA) where: Base-Base interactions energy: -321.613 where: short stacking energy: -158.724 Base-Backbone interact. energy: -0.287 local terms energy: -159.154985 where: bonds (distance) C4'-P energy: -30.315 bonds (distance) P-C4' energy: -30.734 flat angles C4'-P-C4' energy: -29.734 flat angles P-C4'-P energy: -23.817 tors. eta vs tors. theta energy: -44.554 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: 7 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -473.641137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.641137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.725821 (E_RNA) where: Base-Base interactions energy: -321.542 where: short stacking energy: -152.614 Base-Backbone interact. energy: -1.060 local terms energy: -151.123316 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -27.701 flat angles C4'-P-C4' energy: -28.480 flat angles P-C4'-P energy: -24.833 tors. eta vs tors. theta energy: -47.298 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: 3 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -457.404505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.404505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.441722 (E_RNA) where: Base-Base interactions energy: -312.299 where: short stacking energy: -136.339 Base-Backbone interact. energy: -0.087 local terms energy: -145.055042 where: bonds (distance) C4'-P energy: -29.099 bonds (distance) P-C4' energy: -22.912 flat angles C4'-P-C4' energy: -28.052 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -44.607 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -426.370778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.370778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.386799 (E_RNA) where: Base-Base interactions energy: -286.627 where: short stacking energy: -127.698 Base-Backbone interact. energy: -0.824 local terms energy: -138.935431 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -22.535 flat angles C4'-P-C4' energy: -28.265 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -40.029 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -410.935019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.935019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.033146 (E_RNA) where: Base-Base interactions energy: -277.659 where: short stacking energy: -129.773 Base-Backbone interact. energy: -0.465 local terms energy: -132.909217 where: bonds (distance) C4'-P energy: -23.266 bonds (distance) P-C4' energy: -26.530 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -33.464 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: 311 Temperature: 1.200000 Total energy: -394.971383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.971383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.171004 (E_RNA) where: Base-Base interactions energy: -268.272 where: short stacking energy: -130.616 Base-Backbone interact. energy: 2.283 local terms energy: -129.181429 where: bonds (distance) C4'-P energy: -19.198 bonds (distance) P-C4' energy: -24.755 flat angles C4'-P-C4' energy: -27.935 flat angles P-C4'-P energy: -19.332 tors. eta vs tors. theta energy: -37.961 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: 311 Temperature: 1.250000 Total energy: -329.881522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.881522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.953243 (E_RNA) where: Base-Base interactions energy: -222.899 where: short stacking energy: -96.673 Base-Backbone interact. energy: 1.120 local terms energy: -108.173700 where: bonds (distance) C4'-P energy: -18.194 bonds (distance) P-C4' energy: -23.739 flat angles C4'-P-C4' energy: -25.928 flat angles P-C4'-P energy: -18.074 tors. eta vs tors. theta energy: -22.239 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: 6 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -335.770722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.770722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.995619 (E_RNA) where: Base-Base interactions energy: -221.116 where: short stacking energy: -106.805 Base-Backbone interact. energy: -0.595 local terms energy: -114.284672 where: bonds (distance) C4'-P energy: -20.815 bonds (distance) P-C4' energy: -27.322 flat angles C4'-P-C4' energy: -27.618 flat angles P-C4'-P energy: -10.301 tors. eta vs tors. theta energy: -28.229 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: 2 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -302.336175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.336175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.546991 (E_RNA) where: Base-Base interactions energy: -197.533 where: short stacking energy: -91.256 Base-Backbone interact. energy: -0.385 local terms energy: -104.628639 where: bonds (distance) C4'-P energy: -25.749 bonds (distance) P-C4' energy: -27.279 flat angles C4'-P-C4' energy: -18.737 flat angles P-C4'-P energy: -11.738 tors. eta vs tors. theta energy: -21.126 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -489.442508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.442508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.537910 (E_RNA) where: Base-Base interactions energy: -340.806 where: short stacking energy: -157.601 Base-Backbone interact. energy: -0.002 local terms energy: -148.730621 where: bonds (distance) C4'-P energy: -25.008 bonds (distance) P-C4' energy: -26.835 flat angles C4'-P-C4' energy: -31.503 flat angles P-C4'-P energy: -17.574 tors. eta vs tors. theta energy: -47.810 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: 1 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -476.948203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.948203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.004479 (E_RNA) where: Base-Base interactions energy: -333.146 where: short stacking energy: -148.762 Base-Backbone interact. energy: -0.258 local terms energy: -143.600925 where: bonds (distance) C4'-P energy: -25.517 bonds (distance) P-C4' energy: -20.676 flat angles C4'-P-C4' energy: -28.509 flat angles P-C4'-P energy: -27.012 tors. eta vs tors. theta energy: -41.887 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: 312 Temperature: 1.000000 Total energy: -468.001072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.001072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.023128 (E_RNA) where: Base-Base interactions energy: -324.164 where: short stacking energy: -150.281 Base-Backbone interact. energy: -0.039 local terms energy: -143.819403 where: bonds (distance) C4'-P energy: -25.819 bonds (distance) P-C4' energy: -22.141 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -23.153 tors. eta vs tors. theta energy: -40.745 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -471.658380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.658380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.804360 (E_RNA) where: Base-Base interactions energy: -321.865 where: short stacking energy: -143.690 Base-Backbone interact. energy: -0.179 local terms energy: -149.759929 where: bonds (distance) C4'-P energy: -27.203 bonds (distance) P-C4' energy: -25.193 flat angles C4'-P-C4' energy: -29.517 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -44.897 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -415.404875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.404875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.766537 (E_RNA) where: Base-Base interactions energy: -288.557 where: short stacking energy: -118.712 Base-Backbone interact. energy: -0.342 local terms energy: -126.867790 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -25.077 flat angles C4'-P-C4' energy: -24.955 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -31.207 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: 6, replica: 4 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -422.652678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.652678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.911293 (E_RNA) where: Base-Base interactions energy: -278.820 where: short stacking energy: -125.802 Base-Backbone interact. energy: -0.467 local terms energy: -143.625013 where: bonds (distance) C4'-P energy: -27.252 bonds (distance) P-C4' energy: -33.060 flat angles C4'-P-C4' energy: -28.675 flat angles P-C4'-P energy: -16.830 tors. eta vs tors. theta energy: -37.808 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -403.895909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.895909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.935970 (E_RNA) where: Base-Base interactions energy: -272.114 where: short stacking energy: -115.414 Base-Backbone interact. energy: -0.170 local terms energy: -131.651149 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -27.433 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -17.896 tors. eta vs tors. theta energy: -29.814 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -339.888956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.888956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.039550 (E_RNA) where: Base-Base interactions energy: -220.991 where: short stacking energy: -105.600 Base-Backbone interact. energy: -0.093 local terms energy: -118.955391 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -25.404 flat angles C4'-P-C4' energy: -27.116 flat angles P-C4'-P energy: -13.787 tors. eta vs tors. theta energy: -27.900 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -302.766505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.766505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.828062 (E_RNA) where: Base-Base interactions energy: -195.256 where: short stacking energy: -87.629 Base-Backbone interact. energy: -0.882 local terms energy: -106.689746 where: bonds (distance) C4'-P energy: -22.635 bonds (distance) P-C4' energy: -25.505 flat angles C4'-P-C4' energy: -20.985 flat angles P-C4'-P energy: -17.314 tors. eta vs tors. theta energy: -20.250 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: 6 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -307.060633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.060633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.513854 (E_RNA) where: Base-Base interactions energy: -200.637 where: short stacking energy: -94.534 Base-Backbone interact. energy: -0.771 local terms energy: -106.106669 where: bonds (distance) C4'-P energy: -19.327 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -21.931 flat angles P-C4'-P energy: -15.335 tors. eta vs tors. theta energy: -25.181 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: 1, replica: 5 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -498.192360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.192360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.327608 (E_RNA) where: Base-Base interactions energy: -340.323 where: short stacking energy: -155.176 Base-Backbone interact. energy: -0.020 local terms energy: -157.985321 where: bonds (distance) C4'-P energy: -27.946 bonds (distance) P-C4' energy: -28.736 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -23.321 tors. eta vs tors. theta energy: -47.271 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: 313 Temperature: 0.950000 Total energy: -485.873335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.873335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.890496 (E_RNA) where: Base-Base interactions energy: -328.466 where: short stacking energy: -150.875 Base-Backbone interact. energy: -0.214 local terms energy: -157.211218 where: bonds (distance) C4'-P energy: -29.507 bonds (distance) P-C4' energy: -27.749 flat angles C4'-P-C4' energy: -32.303 flat angles P-C4'-P energy: -19.764 tors. eta vs tors. theta energy: -47.889 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: 313 Temperature: 1.000000 Total energy: -465.812104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.812104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.883496 (E_RNA) where: Base-Base interactions energy: -323.216 where: short stacking energy: -146.657 Base-Backbone interact. energy: -0.070 local terms energy: -142.597396 where: bonds (distance) C4'-P energy: -28.979 bonds (distance) P-C4' energy: -26.117 flat angles C4'-P-C4' energy: -27.063 flat angles P-C4'-P energy: -19.511 tors. eta vs tors. theta energy: -40.927 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: 313 Temperature: 1.050000 Total energy: -457.728820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.728820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.981280 (E_RNA) where: Base-Base interactions energy: -308.237 where: short stacking energy: -146.745 Base-Backbone interact. energy: -0.594 local terms energy: -149.150276 where: bonds (distance) C4'-P energy: -27.798 bonds (distance) P-C4' energy: -27.039 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -21.127 tors. eta vs tors. theta energy: -42.258 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: 5, replica: 8 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -428.772576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.772576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.868885 (E_RNA) where: Base-Base interactions energy: -280.463 where: short stacking energy: -133.847 Base-Backbone interact. energy: -0.505 local terms energy: -147.900562 where: bonds (distance) C4'-P energy: -26.001 bonds (distance) P-C4' energy: -27.842 flat angles C4'-P-C4' energy: -29.202 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -42.405 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: 10 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -422.468298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.468298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.520916 (E_RNA) where: Base-Base interactions energy: -297.546 where: short stacking energy: -130.047 Base-Backbone interact. energy: -0.150 local terms energy: -124.825521 where: bonds (distance) C4'-P energy: -17.727 bonds (distance) P-C4' energy: -28.569 flat angles C4'-P-C4' energy: -25.332 flat angles P-C4'-P energy: -17.779 tors. eta vs tors. theta energy: -35.419 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: 313 Temperature: 1.200000 Total energy: -408.079739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.079739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.149136 (E_RNA) where: Base-Base interactions energy: -267.857 where: short stacking energy: -117.183 Base-Backbone interact. energy: -0.364 local terms energy: -139.928197 where: bonds (distance) C4'-P energy: -26.130 bonds (distance) P-C4' energy: -31.423 flat angles C4'-P-C4' energy: -27.553 flat angles P-C4'-P energy: -20.147 tors. eta vs tors. theta energy: -34.674 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -361.507665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.507665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.507665 (E_RNA) where: Base-Base interactions energy: -252.986 where: short stacking energy: -107.408 Base-Backbone interact. energy: -0.128 local terms energy: -108.393538 where: bonds (distance) C4'-P energy: -22.474 bonds (distance) P-C4' energy: -17.975 flat angles C4'-P-C4' energy: -24.787 flat angles P-C4'-P energy: -15.292 tors. eta vs tors. theta energy: -27.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -298.946771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.946771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.037136 (E_RNA) where: Base-Base interactions energy: -203.841 where: short stacking energy: -93.019 Base-Backbone interact. energy: -0.204 local terms energy: -94.992175 where: bonds (distance) C4'-P energy: -23.852 bonds (distance) P-C4' energy: -22.059 flat angles C4'-P-C4' energy: -20.864 flat angles P-C4'-P energy: -8.370 tors. eta vs tors. theta energy: -19.847 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -309.704544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.704544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.927223 (E_RNA) where: Base-Base interactions energy: -213.178 where: short stacking energy: -110.590 Base-Backbone interact. energy: -0.641 local terms energy: -96.108053 where: bonds (distance) C4'-P energy: -25.147 bonds (distance) P-C4' energy: -14.706 flat angles C4'-P-C4' energy: -23.564 flat angles P-C4'-P energy: -10.701 tors. eta vs tors. theta energy: -21.990 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: 1, replica: 5 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -490.325077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.325077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.402720 (E_RNA) where: Base-Base interactions energy: -341.900 where: short stacking energy: -153.137 Base-Backbone interact. energy: -0.772 local terms energy: -147.729981 where: bonds (distance) C4'-P energy: -23.774 bonds (distance) P-C4' energy: -28.038 flat angles C4'-P-C4' energy: -29.668 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -46.906 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -490.655626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.655626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.681288 (E_RNA) where: Base-Base interactions energy: -332.907 where: short stacking energy: -152.110 Base-Backbone interact. energy: -0.061 local terms energy: -157.713665 where: bonds (distance) C4'-P energy: -28.100 bonds (distance) P-C4' energy: -29.425 flat angles C4'-P-C4' energy: -33.167 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -42.506 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -476.765583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.765583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.783765 (E_RNA) where: Base-Base interactions energy: -327.191 where: short stacking energy: -144.327 Base-Backbone interact. energy: -0.373 local terms energy: -149.219826 where: bonds (distance) C4'-P energy: -26.511 bonds (distance) P-C4' energy: -26.999 flat angles C4'-P-C4' energy: -32.015 flat angles P-C4'-P energy: -15.174 tors. eta vs tors. theta energy: -48.521 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -473.690256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.690256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.790871 (E_RNA) where: Base-Base interactions energy: -321.778 where: short stacking energy: -155.468 Base-Backbone interact. energy: -0.104 local terms energy: -151.908537 where: bonds (distance) C4'-P energy: -25.347 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -31.939 flat angles P-C4'-P energy: -24.295 tors. eta vs tors. theta energy: -45.278 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -455.793215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.793215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.873466 (E_RNA) where: Base-Base interactions energy: -313.164 where: short stacking energy: -137.998 Base-Backbone interact. energy: -0.043 local terms energy: -142.666240 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -23.339 flat angles C4'-P-C4' energy: -29.211 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -40.738 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: 6, replica: 10 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -403.583470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.583470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.825937 (E_RNA) where: Base-Base interactions energy: -260.779 where: short stacking energy: -113.131 Base-Backbone interact. energy: -0.875 local terms energy: -142.171703 where: bonds (distance) C4'-P energy: -26.534 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -32.281 flat angles P-C4'-P energy: -25.152 tors. eta vs tors. theta energy: -32.978 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: 314 Temperature: 1.200000 Total energy: -395.246117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.246117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.325608 (E_RNA) where: Base-Base interactions energy: -260.325 where: short stacking energy: -121.575 Base-Backbone interact. energy: -0.283 local terms energy: -134.717827 where: bonds (distance) C4'-P energy: -26.440 bonds (distance) P-C4' energy: -28.229 flat angles C4'-P-C4' energy: -25.349 flat angles P-C4'-P energy: -16.846 tors. eta vs tors. theta energy: -37.854 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -377.715896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.715896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.990138 (E_RNA) where: Base-Base interactions energy: -260.264 where: short stacking energy: -127.255 Base-Backbone interact. energy: -0.209 local terms energy: -117.516624 where: bonds (distance) C4'-P energy: -21.526 bonds (distance) P-C4' energy: -26.921 flat angles C4'-P-C4' energy: -22.537 flat angles P-C4'-P energy: -15.894 tors. eta vs tors. theta energy: -30.638 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -316.697588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.697588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.898147 (E_RNA) where: Base-Base interactions energy: -209.463 where: short stacking energy: -96.054 Base-Backbone interact. energy: -0.545 local terms energy: -106.889684 where: bonds (distance) C4'-P energy: -20.061 bonds (distance) P-C4' energy: -25.454 flat angles C4'-P-C4' energy: -25.861 flat angles P-C4'-P energy: -17.633 tors. eta vs tors. theta energy: -17.880 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: 2 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -305.426809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.426809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.575498 (E_RNA) where: Base-Base interactions energy: -207.842 where: short stacking energy: -90.747 Base-Backbone interact. energy: -0.894 local terms energy: -96.839992 where: bonds (distance) C4'-P energy: -20.855 bonds (distance) P-C4' energy: -11.776 flat angles C4'-P-C4' energy: -28.338 flat angles P-C4'-P energy: -18.073 tors. eta vs tors. theta energy: -17.799 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: 5 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -489.412738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.412738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.429931 (E_RNA) where: Base-Base interactions energy: -331.106 where: short stacking energy: -149.344 Base-Backbone interact. energy: -0.403 local terms energy: -157.921052 where: bonds (distance) C4'-P energy: -29.459 bonds (distance) P-C4' energy: -31.793 flat angles C4'-P-C4' energy: -31.634 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -42.796 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: 1 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -478.510518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.510518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.534567 (E_RNA) where: Base-Base interactions energy: -330.874 where: short stacking energy: -145.915 Base-Backbone interact. energy: -0.094 local terms energy: -147.566651 where: bonds (distance) C4'-P energy: -30.033 bonds (distance) P-C4' energy: -25.724 flat angles C4'-P-C4' energy: -28.712 flat angles P-C4'-P energy: -17.939 tors. eta vs tors. theta energy: -45.159 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: 3 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -476.045946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.045946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.045946 (E_RNA) where: Base-Base interactions energy: -316.624 where: short stacking energy: -152.145 Base-Backbone interact. energy: -0.049 local terms energy: -159.372911 where: bonds (distance) C4'-P energy: -28.997 bonds (distance) P-C4' energy: -31.150 flat angles C4'-P-C4' energy: -27.555 flat angles P-C4'-P energy: -25.490 tors. eta vs tors. theta energy: -46.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -471.922426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.922426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.922426 (E_RNA) where: Base-Base interactions energy: -327.563 where: short stacking energy: -143.192 Base-Backbone interact. energy: -0.318 local terms energy: -144.041151 where: bonds (distance) C4'-P energy: -26.163 bonds (distance) P-C4' energy: -27.975 flat angles C4'-P-C4' energy: -22.871 flat angles P-C4'-P energy: -24.126 tors. eta vs tors. theta energy: -42.906 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -446.956536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.956536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.013480 (E_RNA) where: Base-Base interactions energy: -303.350 where: short stacking energy: -141.391 Base-Backbone interact. energy: -0.060 local terms energy: -143.603482 where: bonds (distance) C4'-P energy: -25.724 bonds (distance) P-C4' energy: -25.087 flat angles C4'-P-C4' energy: -29.808 flat angles P-C4'-P energy: -20.615 tors. eta vs tors. theta energy: -42.370 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: 6, replica: 10 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -410.291880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.291880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.324152 (E_RNA) where: Base-Base interactions energy: -275.886 where: short stacking energy: -133.831 Base-Backbone interact. energy: -0.064 local terms energy: -134.373843 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -28.612 flat angles C4'-P-C4' energy: -26.207 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -36.416 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: 4 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -423.764472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.764472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.845622 (E_RNA) where: Base-Base interactions energy: -291.231 where: short stacking energy: -131.215 Base-Backbone interact. energy: 1.473 local terms energy: -134.087477 where: bonds (distance) C4'-P energy: -18.904 bonds (distance) P-C4' energy: -23.830 flat angles C4'-P-C4' energy: -29.255 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -40.720 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: 9 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -376.112533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.112533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.430885 (E_RNA) where: Base-Base interactions energy: -254.246 where: short stacking energy: -114.036 Base-Backbone interact. energy: -0.320 local terms energy: -121.864855 where: bonds (distance) C4'-P energy: -23.522 bonds (distance) P-C4' energy: -19.587 flat angles C4'-P-C4' energy: -26.774 flat angles P-C4'-P energy: -18.639 tors. eta vs tors. theta energy: -33.344 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: 9, replica: 6 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -303.570410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.570410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.591673 (E_RNA) where: Base-Base interactions energy: -198.192 where: short stacking energy: -92.874 Base-Backbone interact. energy: -0.914 local terms energy: -104.485525 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -22.244 flat angles C4'-P-C4' energy: -21.969 flat angles P-C4'-P energy: -17.777 tors. eta vs tors. theta energy: -17.536 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -310.490209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.490209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.678538 (E_RNA) where: Base-Base interactions energy: -202.015 where: short stacking energy: -94.085 Base-Backbone interact. energy: 0.389 local terms energy: -109.052840 where: bonds (distance) C4'-P energy: -21.318 bonds (distance) P-C4' energy: -24.567 flat angles C4'-P-C4' energy: -23.878 flat angles P-C4'-P energy: -17.078 tors. eta vs tors. theta energy: -22.211 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: 5 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -484.784475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.784475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.925859 (E_RNA) where: Base-Base interactions energy: -329.579 where: short stacking energy: -147.528 Base-Backbone interact. energy: -0.131 local terms energy: -155.215759 where: bonds (distance) C4'-P energy: -32.017 bonds (distance) P-C4' energy: -23.903 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -25.011 tors. eta vs tors. theta energy: -44.395 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -482.577858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.577858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.577858 (E_RNA) where: Base-Base interactions energy: -331.815 where: short stacking energy: -144.812 Base-Backbone interact. energy: 0.838 local terms energy: -151.600309 where: bonds (distance) C4'-P energy: -28.501 bonds (distance) P-C4' energy: -25.659 flat angles C4'-P-C4' energy: -32.155 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -43.915 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -474.282230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.282230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.332482 (E_RNA) where: Base-Base interactions energy: -321.450 where: short stacking energy: -155.035 Base-Backbone interact. energy: -1.199 local terms energy: -151.683501 where: bonds (distance) C4'-P energy: -22.771 bonds (distance) P-C4' energy: -26.694 flat angles C4'-P-C4' energy: -31.560 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -46.976 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -460.360739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.360739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.508423 (E_RNA) where: Base-Base interactions energy: -309.052 where: short stacking energy: -134.575 Base-Backbone interact. energy: -1.567 local terms energy: -149.889132 where: bonds (distance) C4'-P energy: -25.169 bonds (distance) P-C4' energy: -25.478 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -24.234 tors. eta vs tors. theta energy: -45.243 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: 7 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -443.036089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.036089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.119237 (E_RNA) where: Base-Base interactions energy: -311.109 where: short stacking energy: -147.059 Base-Backbone interact. energy: -0.116 local terms energy: -131.894545 where: bonds (distance) C4'-P energy: -21.645 bonds (distance) P-C4' energy: -21.856 flat angles C4'-P-C4' energy: -26.902 flat angles P-C4'-P energy: -20.050 tors. eta vs tors. theta energy: -41.440 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: 10 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -419.596774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.596774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.610503 (E_RNA) where: Base-Base interactions energy: -289.983 where: short stacking energy: -125.567 Base-Backbone interact. energy: 1.383 local terms energy: -131.010169 where: bonds (distance) C4'-P energy: -24.448 bonds (distance) P-C4' energy: -16.942 flat angles C4'-P-C4' energy: -26.625 flat angles P-C4'-P energy: -24.879 tors. eta vs tors. theta energy: -38.115 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -384.605614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.605614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.826854 (E_RNA) where: Base-Base interactions energy: -267.842 where: short stacking energy: -117.161 Base-Backbone interact. energy: -0.201 local terms energy: -116.784620 where: bonds (distance) C4'-P energy: -24.917 bonds (distance) P-C4' energy: -23.023 flat angles C4'-P-C4' energy: -27.011 flat angles P-C4'-P energy: -16.189 tors. eta vs tors. theta energy: -25.644 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: 4 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -435.365559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.365559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.610021 (E_RNA) where: Base-Base interactions energy: -306.278 where: short stacking energy: -136.990 Base-Backbone interact. energy: -0.085 local terms energy: -129.246451 where: bonds (distance) C4'-P energy: -23.240 bonds (distance) P-C4' energy: -21.804 flat angles C4'-P-C4' energy: -31.144 flat angles P-C4'-P energy: -16.166 tors. eta vs tors. theta energy: -36.892 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -300.013840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.013840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.163666 (E_RNA) where: Base-Base interactions energy: -191.091 where: short stacking energy: -78.159 Base-Backbone interact. energy: -0.591 local terms energy: -108.480959 where: bonds (distance) C4'-P energy: -25.157 bonds (distance) P-C4' energy: -22.433 flat angles C4'-P-C4' energy: -29.028 flat angles P-C4'-P energy: -17.319 tors. eta vs tors. theta energy: -14.545 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: 6 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -280.224941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.224941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.676729 (E_RNA) where: Base-Base interactions energy: -171.935 where: short stacking energy: -77.160 Base-Backbone interact. energy: -0.289 local terms energy: -108.453504 where: bonds (distance) C4'-P energy: -28.018 bonds (distance) P-C4' energy: -19.129 flat angles C4'-P-C4' energy: -28.709 flat angles P-C4'-P energy: -16.000 tors. eta vs tors. theta energy: -16.598 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: 5 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -482.815491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.815491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.843463 (E_RNA) where: Base-Base interactions energy: -335.575 where: short stacking energy: -149.146 Base-Backbone interact. energy: -0.004 local terms energy: -147.264468 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -28.874 flat angles C4'-P-C4' energy: -30.057 flat angles P-C4'-P energy: -21.356 tors. eta vs tors. theta energy: -44.043 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: 1 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -480.419865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.419865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.438234 (E_RNA) where: Base-Base interactions energy: -326.542 where: short stacking energy: -146.623 Base-Backbone interact. energy: -0.200 local terms energy: -153.695597 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -29.779 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -25.527 tors. eta vs tors. theta energy: -42.321 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: 3 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -477.892710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.892710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.945382 (E_RNA) where: Base-Base interactions energy: -322.494 where: short stacking energy: -148.628 Base-Backbone interact. energy: -0.249 local terms energy: -155.201964 where: bonds (distance) C4'-P energy: -27.455 bonds (distance) P-C4' energy: -27.183 flat angles C4'-P-C4' energy: -32.072 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -45.230 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: 8 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -451.995577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.995577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.234882 (E_RNA) where: Base-Base interactions energy: -307.814 where: short stacking energy: -144.243 Base-Backbone interact. energy: -0.084 local terms energy: -144.337369 where: bonds (distance) C4'-P energy: -24.033 bonds (distance) P-C4' energy: -26.525 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -21.888 tors. eta vs tors. theta energy: -40.344 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: 7 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -430.631280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.631280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.863401 (E_RNA) where: Base-Base interactions energy: -293.845 where: short stacking energy: -136.589 Base-Backbone interact. energy: -0.044 local terms energy: -136.974404 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -29.904 flat angles C4'-P-C4' energy: -27.879 flat angles P-C4'-P energy: -14.583 tors. eta vs tors. theta energy: -38.266 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -420.260801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.260801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.358703 (E_RNA) where: Base-Base interactions energy: -286.585 where: short stacking energy: -122.910 Base-Backbone interact. energy: -0.097 local terms energy: -133.677253 where: bonds (distance) C4'-P energy: -21.562 bonds (distance) P-C4' energy: -26.127 flat angles C4'-P-C4' energy: -27.840 flat angles P-C4'-P energy: -20.759 tors. eta vs tors. theta energy: -37.389 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -391.301105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.301105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.301105 (E_RNA) where: Base-Base interactions energy: -260.940 where: short stacking energy: -119.385 Base-Backbone interact. energy: -0.896 local terms energy: -129.465663 where: bonds (distance) C4'-P energy: -29.488 bonds (distance) P-C4' energy: -25.928 flat angles C4'-P-C4' energy: -27.511 flat angles P-C4'-P energy: -16.635 tors. eta vs tors. theta energy: -29.904 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: 8, replica: 4 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -388.486088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.486088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.759156 (E_RNA) where: Base-Base interactions energy: -264.148 where: short stacking energy: -120.461 Base-Backbone interact. energy: -0.522 local terms energy: -124.089127 where: bonds (distance) C4'-P energy: -22.932 bonds (distance) P-C4' energy: -21.190 flat angles C4'-P-C4' energy: -27.269 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: -31.040 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: 9, replica: 2 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -310.756161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.756161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.873373 (E_RNA) where: Base-Base interactions energy: -200.991 where: short stacking energy: -90.659 Base-Backbone interact. energy: -0.315 local terms energy: -109.567100 where: bonds (distance) C4'-P energy: -19.350 bonds (distance) P-C4' energy: -25.713 flat angles C4'-P-C4' energy: -25.111 flat angles P-C4'-P energy: -17.530 tors. eta vs tors. theta energy: -21.863 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: 317 Temperature: 1.350000 Total energy: -282.269966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.269966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.565075 (E_RNA) where: Base-Base interactions energy: -176.510 where: short stacking energy: -80.260 Base-Backbone interact. energy: 0.035 local terms energy: -106.090691 where: bonds (distance) C4'-P energy: -18.023 bonds (distance) P-C4' energy: -20.408 flat angles C4'-P-C4' energy: -24.981 flat angles P-C4'-P energy: -19.811 tors. eta vs tors. theta energy: -22.867 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: 1, replica: 1 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -487.977381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.977381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.993538 (E_RNA) where: Base-Base interactions energy: -336.354 where: short stacking energy: -153.017 Base-Backbone interact. energy: -0.128 local terms energy: -151.511212 where: bonds (distance) C4'-P energy: -27.254 bonds (distance) P-C4' energy: -26.309 flat angles C4'-P-C4' energy: -29.618 flat angles P-C4'-P energy: -24.325 tors. eta vs tors. theta energy: -44.004 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: 5 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -487.477250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.477250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.484915 (E_RNA) where: Base-Base interactions energy: -337.799 where: short stacking energy: -151.819 Base-Backbone interact. energy: -0.386 local terms energy: -149.299805 where: bonds (distance) C4'-P energy: -15.305 bonds (distance) P-C4' energy: -29.350 flat angles C4'-P-C4' energy: -33.197 flat angles P-C4'-P energy: -24.627 tors. eta vs tors. theta energy: -46.820 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: 8 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -470.008494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.008494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.190633 (E_RNA) where: Base-Base interactions energy: -330.907 where: short stacking energy: -155.512 Base-Backbone interact. energy: -0.203 local terms energy: -139.080033 where: bonds (distance) C4'-P energy: -24.387 bonds (distance) P-C4' energy: -19.497 flat angles C4'-P-C4' energy: -29.472 flat angles P-C4'-P energy: -18.899 tors. eta vs tors. theta energy: -46.824 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -467.197882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.197882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.257982 (E_RNA) where: Base-Base interactions energy: -325.778 where: short stacking energy: -151.943 Base-Backbone interact. energy: -0.596 local terms energy: -140.883447 where: bonds (distance) C4'-P energy: -24.121 bonds (distance) P-C4' energy: -22.943 flat angles C4'-P-C4' energy: -27.866 flat angles P-C4'-P energy: -19.087 tors. eta vs tors. theta energy: -46.867 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: 10 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -421.161709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.161709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.209288 (E_RNA) where: Base-Base interactions energy: -280.940 where: short stacking energy: -136.554 Base-Backbone interact. energy: -0.600 local terms energy: -139.668958 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -26.940 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -18.964 tors. eta vs tors. theta energy: -39.012 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: 7 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -419.641340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.641340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.734418 (E_RNA) where: Base-Base interactions energy: -281.501 where: short stacking energy: -132.353 Base-Backbone interact. energy: -0.145 local terms energy: -138.088223 where: bonds (distance) C4'-P energy: -21.758 bonds (distance) P-C4' energy: -29.631 flat angles C4'-P-C4' energy: -30.206 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -35.200 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: 318 Temperature: 1.200000 Total energy: -383.969863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.969863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.195558 (E_RNA) where: Base-Base interactions energy: -255.240 where: short stacking energy: -117.507 Base-Backbone interact. energy: -0.731 local terms energy: -128.224369 where: bonds (distance) C4'-P energy: -24.789 bonds (distance) P-C4' energy: -16.517 flat angles C4'-P-C4' energy: -28.506 flat angles P-C4'-P energy: -25.473 tors. eta vs tors. theta energy: -32.941 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -387.515197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.515197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.568568 (E_RNA) where: Base-Base interactions energy: -253.601 where: short stacking energy: -118.926 Base-Backbone interact. energy: -1.176 local terms energy: -132.791350 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -26.283 flat angles P-C4'-P energy: -18.438 tors. eta vs tors. theta energy: -37.866 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: 6 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -300.721957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.721957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.015354 (E_RNA) where: Base-Base interactions energy: -191.712 where: short stacking energy: -88.329 Base-Backbone interact. energy: -0.555 local terms energy: -108.748521 where: bonds (distance) C4'-P energy: -24.762 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -25.594 flat angles P-C4'-P energy: -12.202 tors. eta vs tors. theta energy: -18.229 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: 2 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -280.068540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.068540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.118231 (E_RNA) where: Base-Base interactions energy: -170.911 where: short stacking energy: -72.952 Base-Backbone interact. energy: -0.177 local terms energy: -109.030607 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -23.415 flat angles C4'-P-C4' energy: -26.795 flat angles P-C4'-P energy: -21.047 tors. eta vs tors. theta energy: -12.219 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: 1 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -491.479911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.479911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.683457 (E_RNA) where: Base-Base interactions energy: -329.826 where: short stacking energy: -158.736 Base-Backbone interact. energy: -0.014 local terms energy: -161.843822 where: bonds (distance) C4'-P energy: -29.380 bonds (distance) P-C4' energy: -31.521 flat angles C4'-P-C4' energy: -32.471 flat angles P-C4'-P energy: -20.625 tors. eta vs tors. theta energy: -47.846 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -474.821210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.821210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.195186 (E_RNA) where: Base-Base interactions energy: -328.991 where: short stacking energy: -151.914 Base-Backbone interact. energy: -0.093 local terms energy: -146.111190 where: bonds (distance) C4'-P energy: -28.136 bonds (distance) P-C4' energy: -23.846 flat angles C4'-P-C4' energy: -29.662 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -43.406 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -477.332259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.332259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.645452 (E_RNA) where: Base-Base interactions energy: -325.265 where: short stacking energy: -152.418 Base-Backbone interact. energy: -0.042 local terms energy: -152.338231 where: bonds (distance) C4'-P energy: -27.049 bonds (distance) P-C4' energy: -30.140 flat angles C4'-P-C4' energy: -28.541 flat angles P-C4'-P energy: -24.793 tors. eta vs tors. theta energy: -41.814 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -477.315173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.315173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.360212 (E_RNA) where: Base-Base interactions energy: -327.895 where: short stacking energy: -154.196 Base-Backbone interact. energy: -0.745 local terms energy: -148.721084 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -22.995 flat angles C4'-P-C4' energy: -34.262 flat angles P-C4'-P energy: -23.791 tors. eta vs tors. theta energy: -42.879 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -404.753629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.753629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.989657 (E_RNA) where: Base-Base interactions energy: -271.579 where: short stacking energy: -128.852 Base-Backbone interact. energy: -0.671 local terms energy: -132.739872 where: bonds (distance) C4'-P energy: -24.722 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -26.755 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -34.712 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -419.365920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.365920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.415878 (E_RNA) where: Base-Base interactions energy: -287.394 where: short stacking energy: -133.106 Base-Backbone interact. energy: -0.185 local terms energy: -131.836614 where: bonds (distance) C4'-P energy: -22.076 bonds (distance) P-C4' energy: -29.688 flat angles C4'-P-C4' energy: -23.421 flat angles P-C4'-P energy: -18.505 tors. eta vs tors. theta energy: -38.146 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: 9 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -385.930330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.930330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.069553 (E_RNA) where: Base-Base interactions energy: -276.605 where: short stacking energy: -132.128 Base-Backbone interact. energy: 0.384 local terms energy: -109.848854 where: bonds (distance) C4'-P energy: -21.127 bonds (distance) P-C4' energy: -22.271 flat angles C4'-P-C4' energy: -25.744 flat angles P-C4'-P energy: -6.470 tors. eta vs tors. theta energy: -34.237 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -385.572846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.572846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.603289 (E_RNA) where: Base-Base interactions energy: -259.288 where: short stacking energy: -103.662 Base-Backbone interact. energy: -0.856 local terms energy: -125.459360 where: bonds (distance) C4'-P energy: -24.919 bonds (distance) P-C4' energy: -22.680 flat angles C4'-P-C4' energy: -28.428 flat angles P-C4'-P energy: -19.054 tors. eta vs tors. theta energy: -30.378 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -312.754028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.754028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.853790 (E_RNA) where: Base-Base interactions energy: -207.342 where: short stacking energy: -96.249 Base-Backbone interact. energy: -0.309 local terms energy: -105.202495 where: bonds (distance) C4'-P energy: -20.591 bonds (distance) P-C4' energy: -26.725 flat angles C4'-P-C4' energy: -26.701 flat angles P-C4'-P energy: -16.970 tors. eta vs tors. theta energy: -14.214 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: 2 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -281.211285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.211285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.247655 (E_RNA) where: Base-Base interactions energy: -190.693 where: short stacking energy: -83.646 Base-Backbone interact. energy: -0.814 local terms energy: -89.740314 where: bonds (distance) C4'-P energy: -16.629 bonds (distance) P-C4' energy: -21.999 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -11.957 tors. eta vs tors. theta energy: -17.128 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -479.132907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.132907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.154071 (E_RNA) where: Base-Base interactions energy: -325.638 where: short stacking energy: -147.379 Base-Backbone interact. energy: -0.043 local terms energy: -153.473039 where: bonds (distance) C4'-P energy: -30.907 bonds (distance) P-C4' energy: -28.051 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -17.950 tors. eta vs tors. theta energy: -44.726 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: 8 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -472.956804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.956804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.977461 (E_RNA) where: Base-Base interactions energy: -329.753 where: short stacking energy: -155.421 Base-Backbone interact. energy: -0.007 local terms energy: -143.217259 where: bonds (distance) C4'-P energy: -26.502 bonds (distance) P-C4' energy: -24.141 flat angles C4'-P-C4' energy: -28.908 flat angles P-C4'-P energy: -18.420 tors. eta vs tors. theta energy: -45.245 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: 320 Temperature: 1.000000 Total energy: -480.438854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.438854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.538175 (E_RNA) where: Base-Base interactions energy: -325.554 where: short stacking energy: -146.305 Base-Backbone interact. energy: -0.403 local terms energy: -154.581893 where: bonds (distance) C4'-P energy: -26.838 bonds (distance) P-C4' energy: -29.040 flat angles C4'-P-C4' energy: -31.929 flat angles P-C4'-P energy: -24.534 tors. eta vs tors. theta energy: -42.241 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: 5 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -469.053902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.053902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.054496 (E_RNA) where: Base-Base interactions energy: -327.276 where: short stacking energy: -149.039 Base-Backbone interact. energy: 0.572 local terms energy: -142.350001 where: bonds (distance) C4'-P energy: -29.747 bonds (distance) P-C4' energy: -20.985 flat angles C4'-P-C4' energy: -27.740 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -42.812 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -460.458070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.458070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.458236 (E_RNA) where: Base-Base interactions energy: -316.425 where: short stacking energy: -141.546 Base-Backbone interact. energy: -0.070 local terms energy: -143.963036 where: bonds (distance) C4'-P energy: -26.591 bonds (distance) P-C4' energy: -25.579 flat angles C4'-P-C4' energy: -26.050 flat angles P-C4'-P energy: -22.084 tors. eta vs tors. theta energy: -43.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -395.730684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.730684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.840841 (E_RNA) where: Base-Base interactions energy: -269.416 where: short stacking energy: -122.880 Base-Backbone interact. energy: -1.335 local terms energy: -125.090223 where: bonds (distance) C4'-P energy: -19.764 bonds (distance) P-C4' energy: -25.713 flat angles C4'-P-C4' energy: -29.006 flat angles P-C4'-P energy: -18.132 tors. eta vs tors. theta energy: -32.475 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -406.669908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.669908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.699287 (E_RNA) where: Base-Base interactions energy: -270.163 where: short stacking energy: -126.629 Base-Backbone interact. energy: 0.096 local terms energy: -136.632287 where: bonds (distance) C4'-P energy: -23.704 bonds (distance) P-C4' energy: -28.665 flat angles C4'-P-C4' energy: -29.446 flat angles P-C4'-P energy: -17.900 tors. eta vs tors. theta energy: -36.918 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: 320 Temperature: 1.250000 Total energy: -378.356412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.356412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.591279 (E_RNA) where: Base-Base interactions energy: -262.763 where: short stacking energy: -116.851 Base-Backbone interact. energy: -0.240 local terms energy: -115.588395 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -16.609 flat angles C4'-P-C4' energy: -27.465 flat angles P-C4'-P energy: -18.628 tors. eta vs tors. theta energy: -28.309 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: 6 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -281.186111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.186111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.337385 (E_RNA) where: Base-Base interactions energy: -184.370 where: short stacking energy: -83.116 Base-Backbone interact. energy: -0.312 local terms energy: -96.655454 where: bonds (distance) C4'-P energy: -25.475 bonds (distance) P-C4' energy: -22.060 flat angles C4'-P-C4' energy: -18.313 flat angles P-C4'-P energy: -15.467 tors. eta vs tors. theta energy: -15.341 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: 2 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -301.959722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.959722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.074391 (E_RNA) where: Base-Base interactions energy: -197.628 where: short stacking energy: -92.307 Base-Backbone interact. energy: -0.507 local terms energy: -103.939032 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -22.463 flat angles C4'-P-C4' energy: -28.569 flat angles P-C4'-P energy: -5.875 tors. eta vs tors. theta energy: -21.215 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -497.772601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.772601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.843019 (E_RNA) where: Base-Base interactions energy: -338.575 where: short stacking energy: -153.982 Base-Backbone interact. energy: -0.095 local terms energy: -159.172583 where: bonds (distance) C4'-P energy: -29.029 bonds (distance) P-C4' energy: -31.997 flat angles C4'-P-C4' energy: -29.752 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -47.637 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: 321 Temperature: 0.950000 Total energy: -499.321522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.321522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.437773 (E_RNA) where: Base-Base interactions energy: -341.257 where: short stacking energy: -157.379 Base-Backbone interact. energy: -0.075 local terms energy: -158.105911 where: bonds (distance) C4'-P energy: -26.257 bonds (distance) P-C4' energy: -26.761 flat angles C4'-P-C4' energy: -33.526 flat angles P-C4'-P energy: -25.356 tors. eta vs tors. theta energy: -46.206 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: 8 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -477.479676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.479676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.483654 (E_RNA) where: Base-Base interactions energy: -332.787 where: short stacking energy: -155.212 Base-Backbone interact. energy: -0.232 local terms energy: -144.464995 where: bonds (distance) C4'-P energy: -27.069 bonds (distance) P-C4' energy: -27.418 flat angles C4'-P-C4' energy: -30.705 flat angles P-C4'-P energy: -18.106 tors. eta vs tors. theta energy: -41.166 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -471.822553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.822553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.898629 (E_RNA) where: Base-Base interactions energy: -332.352 where: short stacking energy: -156.827 Base-Backbone interact. energy: -0.015 local terms energy: -139.532223 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -19.008 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -22.178 tors. eta vs tors. theta energy: -44.182 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: 5 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -451.645695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.645695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.859150 (E_RNA) where: Base-Base interactions energy: -312.751 where: short stacking energy: -141.711 Base-Backbone interact. energy: -0.001 local terms energy: -139.106828 where: bonds (distance) C4'-P energy: -23.739 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -27.282 flat angles P-C4'-P energy: -19.168 tors. eta vs tors. theta energy: -40.688 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: 4 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -418.640527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.640527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.686570 (E_RNA) where: Base-Base interactions energy: -279.119 where: short stacking energy: -128.131 Base-Backbone interact. energy: -0.134 local terms energy: -139.433498 where: bonds (distance) C4'-P energy: -27.408 bonds (distance) P-C4' energy: -26.658 flat angles C4'-P-C4' energy: -28.621 flat angles P-C4'-P energy: -19.137 tors. eta vs tors. theta energy: -37.610 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: 321 Temperature: 1.200000 Total energy: -403.585548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.585548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.720923 (E_RNA) where: Base-Base interactions energy: -276.840 where: short stacking energy: -121.347 Base-Backbone interact. energy: -0.105 local terms energy: -126.775952 where: bonds (distance) C4'-P energy: -23.495 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -26.195 flat angles P-C4'-P energy: -16.549 tors. eta vs tors. theta energy: -34.902 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: 9 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -390.296354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.296354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.307186 (E_RNA) where: Base-Base interactions energy: -259.294 where: short stacking energy: -122.369 Base-Backbone interact. energy: -0.185 local terms energy: -130.827911 where: bonds (distance) C4'-P energy: -24.883 bonds (distance) P-C4' energy: -25.851 flat angles C4'-P-C4' energy: -26.559 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -31.298 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -310.153899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.153899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.242960 (E_RNA) where: Base-Base interactions energy: -218.228 where: short stacking energy: -95.447 Base-Backbone interact. energy: -0.479 local terms energy: -91.535916 where: bonds (distance) C4'-P energy: -22.002 bonds (distance) P-C4' energy: -18.615 flat angles C4'-P-C4' energy: -17.516 flat angles P-C4'-P energy: -12.173 tors. eta vs tors. theta energy: -21.230 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: 2 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -277.172275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.172275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.322191 (E_RNA) where: Base-Base interactions energy: -165.780 where: short stacking energy: -77.492 Base-Backbone interact. energy: 1.004 local terms energy: -112.545434 where: bonds (distance) C4'-P energy: -26.033 bonds (distance) P-C4' energy: -21.693 flat angles C4'-P-C4' energy: -24.625 flat angles P-C4'-P energy: -20.765 tors. eta vs tors. theta energy: -19.430 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -501.631126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.631126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.631126 (E_RNA) where: Base-Base interactions energy: -340.294 where: short stacking energy: -156.708 Base-Backbone interact. energy: -0.082 local terms energy: -161.254879 where: bonds (distance) C4'-P energy: -26.688 bonds (distance) P-C4' energy: -31.753 flat angles C4'-P-C4' energy: -31.385 flat angles P-C4'-P energy: -25.253 tors. eta vs tors. theta energy: -46.175 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -478.960830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.960830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.004336 (E_RNA) where: Base-Base interactions energy: -328.347 where: short stacking energy: -148.554 Base-Backbone interact. energy: -0.126 local terms energy: -150.531348 where: bonds (distance) C4'-P energy: -25.410 bonds (distance) P-C4' energy: -28.170 flat angles C4'-P-C4' energy: -29.632 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -46.284 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: 7 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -479.242151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.242151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.248993 (E_RNA) where: Base-Base interactions energy: -337.929 where: short stacking energy: -143.377 Base-Backbone interact. energy: -0.598 local terms energy: -140.721930 where: bonds (distance) C4'-P energy: -18.843 bonds (distance) P-C4' energy: -30.471 flat angles C4'-P-C4' energy: -31.979 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -39.049 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: 8 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -428.366145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.366145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.442657 (E_RNA) where: Base-Base interactions energy: -292.545 where: short stacking energy: -140.966 Base-Backbone interact. energy: 0.640 local terms energy: -136.537295 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -29.562 flat angles C4'-P-C4' energy: -22.981 flat angles P-C4'-P energy: -18.922 tors. eta vs tors. theta energy: -42.796 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: 5 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -466.491211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.491211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.536070 (E_RNA) where: Base-Base interactions energy: -322.562 where: short stacking energy: -154.872 Base-Backbone interact. energy: -0.018 local terms energy: -143.955574 where: bonds (distance) C4'-P energy: -21.149 bonds (distance) P-C4' energy: -21.751 flat angles C4'-P-C4' energy: -31.156 flat angles P-C4'-P energy: -24.160 tors. eta vs tors. theta energy: -45.740 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -405.816880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.816880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.918785 (E_RNA) where: Base-Base interactions energy: -279.758 where: short stacking energy: -123.169 Base-Backbone interact. energy: -0.229 local terms energy: -125.931781 where: bonds (distance) C4'-P energy: -21.609 bonds (distance) P-C4' energy: -22.528 flat angles C4'-P-C4' energy: -25.854 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -32.777 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: 10 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -414.182866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.182866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.469217 (E_RNA) where: Base-Base interactions energy: -287.537 where: short stacking energy: -140.081 Base-Backbone interact. energy: -0.084 local terms energy: -126.848216 where: bonds (distance) C4'-P energy: -20.958 bonds (distance) P-C4' energy: -22.747 flat angles C4'-P-C4' energy: -27.748 flat angles P-C4'-P energy: -16.569 tors. eta vs tors. theta energy: -38.826 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: 8, replica: 9 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -348.909222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.909222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.341388 (E_RNA) where: Base-Base interactions energy: -240.103 where: short stacking energy: -103.450 Base-Backbone interact. energy: -0.167 local terms energy: -109.071580 where: bonds (distance) C4'-P energy: -22.101 bonds (distance) P-C4' energy: -22.943 flat angles C4'-P-C4' energy: -17.098 flat angles P-C4'-P energy: -19.340 tors. eta vs tors. theta energy: -27.590 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: 9, replica: 2 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -309.874272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.874272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.363197 (E_RNA) where: Base-Base interactions energy: -201.789 where: short stacking energy: -92.515 Base-Backbone interact. energy: -0.454 local terms energy: -108.119814 where: bonds (distance) C4'-P energy: -13.684 bonds (distance) P-C4' energy: -26.427 flat angles C4'-P-C4' energy: -21.438 flat angles P-C4'-P energy: -22.273 tors. eta vs tors. theta energy: -24.297 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: 6 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -283.634105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.634105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.680386 (E_RNA) where: Base-Base interactions energy: -187.027 where: short stacking energy: -89.556 Base-Backbone interact. energy: -0.235 local terms energy: -96.418518 where: bonds (distance) C4'-P energy: -23.061 bonds (distance) P-C4' energy: -21.860 flat angles C4'-P-C4' energy: -15.491 flat angles P-C4'-P energy: -11.750 tors. eta vs tors. theta energy: -24.257 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -479.952668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.952668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.016307 (E_RNA) where: Base-Base interactions energy: -327.422 where: short stacking energy: -154.542 Base-Backbone interact. energy: -0.142 local terms energy: -152.452177 where: bonds (distance) C4'-P energy: -26.167 bonds (distance) P-C4' energy: -29.388 flat angles C4'-P-C4' energy: -29.670 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -44.176 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: 323 Temperature: 0.950000 Total energy: -477.846014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.846014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.930188 (E_RNA) where: Base-Base interactions energy: -322.095 where: short stacking energy: -141.050 Base-Backbone interact. energy: -0.187 local terms energy: -155.648073 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -30.373 flat angles C4'-P-C4' energy: -29.175 flat angles P-C4'-P energy: -25.120 tors. eta vs tors. theta energy: -43.710 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: 7 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -478.406537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.406537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.409497 (E_RNA) where: Base-Base interactions energy: -333.037 where: short stacking energy: -148.618 Base-Backbone interact. energy: -0.004 local terms energy: -145.368606 where: bonds (distance) C4'-P energy: -21.906 bonds (distance) P-C4' energy: -24.981 flat angles C4'-P-C4' energy: -31.049 flat angles P-C4'-P energy: -23.212 tors. eta vs tors. theta energy: -44.220 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: 5 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -470.379658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.379658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.419533 (E_RNA) where: Base-Base interactions energy: -323.144 where: short stacking energy: -147.133 Base-Backbone interact. energy: -0.088 local terms energy: -147.187619 where: bonds (distance) C4'-P energy: -24.402 bonds (distance) P-C4' energy: -25.861 flat angles C4'-P-C4' energy: -27.401 flat angles P-C4'-P energy: -25.631 tors. eta vs tors. theta energy: -43.893 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: 8 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -418.209610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.209610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.214419 (E_RNA) where: Base-Base interactions energy: -284.127 where: short stacking energy: -138.096 Base-Backbone interact. energy: -0.209 local terms energy: -133.878448 where: bonds (distance) C4'-P energy: -21.165 bonds (distance) P-C4' energy: -23.629 flat angles C4'-P-C4' energy: -28.968 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -38.470 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: 10 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -411.342154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.342154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.655081 (E_RNA) where: Base-Base interactions energy: -276.023 where: short stacking energy: -131.000 Base-Backbone interact. energy: 1.480 local terms energy: -137.112613 where: bonds (distance) C4'-P energy: -19.201 bonds (distance) P-C4' energy: -26.821 flat angles C4'-P-C4' energy: -31.557 flat angles P-C4'-P energy: -23.256 tors. eta vs tors. theta energy: -36.278 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -387.811417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.811417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.169204 (E_RNA) where: Base-Base interactions energy: -259.985 where: short stacking energy: -115.447 Base-Backbone interact. energy: 1.438 local terms energy: -129.622370 where: bonds (distance) C4'-P energy: -22.639 bonds (distance) P-C4' energy: -25.897 flat angles C4'-P-C4' energy: -31.053 flat angles P-C4'-P energy: -14.284 tors. eta vs tors. theta energy: -35.749 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: 2 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -348.033422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.033422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.201644 (E_RNA) where: Base-Base interactions energy: -224.155 where: short stacking energy: -105.939 Base-Backbone interact. energy: -0.784 local terms energy: -123.262725 where: bonds (distance) C4'-P energy: -23.194 bonds (distance) P-C4' energy: -23.710 flat angles C4'-P-C4' energy: -25.322 flat angles P-C4'-P energy: -20.822 tors. eta vs tors. theta energy: -30.215 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: 9 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -382.337841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.337841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.384943 (E_RNA) where: Base-Base interactions energy: -257.564 where: short stacking energy: -115.553 Base-Backbone interact. energy: -0.071 local terms energy: -124.750033 where: bonds (distance) C4'-P energy: -15.194 bonds (distance) P-C4' energy: -29.663 flat angles C4'-P-C4' energy: -33.087 flat angles P-C4'-P energy: -14.313 tors. eta vs tors. theta energy: -32.493 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -279.578080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.578080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.680988 (E_RNA) where: Base-Base interactions energy: -174.789 where: short stacking energy: -77.855 Base-Backbone interact. energy: -1.789 local terms energy: -103.102900 where: bonds (distance) C4'-P energy: -15.680 bonds (distance) P-C4' energy: -27.858 flat angles C4'-P-C4' energy: -23.683 flat angles P-C4'-P energy: -18.710 tors. eta vs tors. theta energy: -17.172 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: 3 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -495.023496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.023496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.133869 (E_RNA) where: Base-Base interactions energy: -341.329 where: short stacking energy: -158.306 Base-Backbone interact. energy: -0.058 local terms energy: -153.746977 where: bonds (distance) C4'-P energy: -24.689 bonds (distance) P-C4' energy: -28.855 flat angles C4'-P-C4' energy: -31.091 flat angles P-C4'-P energy: -23.482 tors. eta vs tors. theta energy: -45.629 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: 1 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -479.368395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.368395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.504382 (E_RNA) where: Base-Base interactions energy: -328.046 where: short stacking energy: -149.362 Base-Backbone interact. energy: -0.773 local terms energy: -150.685149 where: bonds (distance) C4'-P energy: -29.475 bonds (distance) P-C4' energy: -24.157 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: -43.386 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: 5 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -463.640091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.640091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.672245 (E_RNA) where: Base-Base interactions energy: -317.298 where: short stacking energy: -138.943 Base-Backbone interact. energy: 0.337 local terms energy: -146.711211 where: bonds (distance) C4'-P energy: -25.652 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -30.007 flat angles P-C4'-P energy: -21.934 tors. eta vs tors. theta energy: -43.623 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: 7 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -473.457428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.457428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.467715 (E_RNA) where: Base-Base interactions energy: -319.601 where: short stacking energy: -154.299 Base-Backbone interact. energy: -0.216 local terms energy: -153.650092 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -26.254 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -24.102 tors. eta vs tors. theta energy: -48.349 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -420.584041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.584041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.684559 (E_RNA) where: Base-Base interactions energy: -293.930 where: short stacking energy: -131.918 Base-Backbone interact. energy: -0.203 local terms energy: -126.551650 where: bonds (distance) C4'-P energy: -25.691 bonds (distance) P-C4' energy: -25.156 flat angles C4'-P-C4' energy: -24.745 flat angles P-C4'-P energy: -16.243 tors. eta vs tors. theta energy: -34.717 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -411.592870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.592870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.598233 (E_RNA) where: Base-Base interactions energy: -282.595 where: short stacking energy: -120.787 Base-Backbone interact. energy: -0.208 local terms energy: -128.794527 where: bonds (distance) C4'-P energy: -25.151 bonds (distance) P-C4' energy: -30.334 flat angles C4'-P-C4' energy: -26.117 flat angles P-C4'-P energy: -16.783 tors. eta vs tors. theta energy: -30.409 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -389.985018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.985018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.046521 (E_RNA) where: Base-Base interactions energy: -263.416 where: short stacking energy: -116.918 Base-Backbone interact. energy: -1.701 local terms energy: -124.929828 where: bonds (distance) C4'-P energy: -22.251 bonds (distance) P-C4' energy: -23.097 flat angles C4'-P-C4' energy: -29.260 flat angles P-C4'-P energy: -18.622 tors. eta vs tors. theta energy: -31.700 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: 2 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -325.860992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.860992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.958781 (E_RNA) where: Base-Base interactions energy: -220.632 where: short stacking energy: -99.873 Base-Backbone interact. energy: 2.499 local terms energy: -107.825133 where: bonds (distance) C4'-P energy: -19.089 bonds (distance) P-C4' energy: -23.083 flat angles C4'-P-C4' energy: -25.872 flat angles P-C4'-P energy: -13.278 tors. eta vs tors. theta energy: -26.502 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -372.428350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.428350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.642345 (E_RNA) where: Base-Base interactions energy: -253.678 where: short stacking energy: -117.431 Base-Backbone interact. energy: -0.332 local terms energy: -118.632094 where: bonds (distance) C4'-P energy: -11.956 bonds (distance) P-C4' energy: -29.720 flat angles C4'-P-C4' energy: -26.988 flat angles P-C4'-P energy: -16.601 tors. eta vs tors. theta energy: -33.368 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: 6 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -273.865911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.865911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.015581 (E_RNA) where: Base-Base interactions energy: -175.753 where: short stacking energy: -84.088 Base-Backbone interact. energy: -0.371 local terms energy: -97.891701 where: bonds (distance) C4'-P energy: -24.139 bonds (distance) P-C4' energy: -20.754 flat angles C4'-P-C4' energy: -23.625 flat angles P-C4'-P energy: -11.119 tors. eta vs tors. theta energy: -18.256 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -488.597011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.597011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.620495 (E_RNA) where: Base-Base interactions energy: -332.739 where: short stacking energy: -151.701 Base-Backbone interact. energy: -0.088 local terms energy: -155.793936 where: bonds (distance) C4'-P energy: -24.462 bonds (distance) P-C4' energy: -28.759 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -26.200 tors. eta vs tors. theta energy: -45.969 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: 1 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -481.501074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.501074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.707954 (E_RNA) where: Base-Base interactions energy: -331.655 where: short stacking energy: -154.310 Base-Backbone interact. energy: -0.058 local terms energy: -149.995170 where: bonds (distance) C4'-P energy: -27.308 bonds (distance) P-C4' energy: -26.471 flat angles C4'-P-C4' energy: -29.256 flat angles P-C4'-P energy: -20.308 tors. eta vs tors. theta energy: -46.652 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: 5 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -464.058573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.058573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.112316 (E_RNA) where: Base-Base interactions energy: -319.274 where: short stacking energy: -147.825 Base-Backbone interact. energy: -0.090 local terms energy: -144.747916 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -25.447 flat angles C4'-P-C4' energy: -26.784 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -45.350 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -462.296805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.296805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.312457 (E_RNA) where: Base-Base interactions energy: -319.833 where: short stacking energy: -147.593 Base-Backbone interact. energy: -0.476 local terms energy: -142.003931 where: bonds (distance) C4'-P energy: -25.339 bonds (distance) P-C4' energy: -23.825 flat angles C4'-P-C4' energy: -27.803 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: -40.975 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: 10 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -436.890367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.890367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.930793 (E_RNA) where: Base-Base interactions energy: -301.955 where: short stacking energy: -143.638 Base-Backbone interact. energy: -0.108 local terms energy: -134.868022 where: bonds (distance) C4'-P energy: -21.761 bonds (distance) P-C4' energy: -27.616 flat angles C4'-P-C4' energy: -28.530 flat angles P-C4'-P energy: -16.500 tors. eta vs tors. theta energy: -40.460 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: 325 Temperature: 1.150000 Total energy: -380.268434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.268434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.379079 (E_RNA) where: Base-Base interactions energy: -255.976 where: short stacking energy: -117.430 Base-Backbone interact. energy: -0.212 local terms energy: -124.191071 where: bonds (distance) C4'-P energy: -20.861 bonds (distance) P-C4' energy: -26.072 flat angles C4'-P-C4' energy: -26.943 flat angles P-C4'-P energy: -19.542 tors. eta vs tors. theta energy: -30.773 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -387.416223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.416223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.563688 (E_RNA) where: Base-Base interactions energy: -261.428 where: short stacking energy: -116.922 Base-Backbone interact. energy: -0.020 local terms energy: -126.115410 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -30.302 flat angles C4'-P-C4' energy: -26.783 flat angles P-C4'-P energy: -14.840 tors. eta vs tors. theta energy: -33.788 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: 9 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -334.791216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.791216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.961873 (E_RNA) where: Base-Base interactions energy: -227.476 where: short stacking energy: -96.961 Base-Backbone interact. energy: 0.444 local terms energy: -107.930380 where: bonds (distance) C4'-P energy: -18.065 bonds (distance) P-C4' energy: -28.204 flat angles C4'-P-C4' energy: -21.108 flat angles P-C4'-P energy: -16.000 tors. eta vs tors. theta energy: -24.553 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -303.030454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.030454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.039866 (E_RNA) where: Base-Base interactions energy: -200.387 where: short stacking energy: -82.717 Base-Backbone interact. energy: -0.130 local terms energy: -102.523070 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -18.039 flat angles C4'-P-C4' energy: -23.230 flat angles P-C4'-P energy: -18.782 tors. eta vs tors. theta energy: -19.285 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -286.056182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.056182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.901023 (E_RNA) where: Base-Base interactions energy: -184.748 where: short stacking energy: -91.399 Base-Backbone interact. energy: -0.418 local terms energy: -101.735134 where: bonds (distance) C4'-P energy: -24.680 bonds (distance) P-C4' energy: -20.393 flat angles C4'-P-C4' energy: -22.548 flat angles P-C4'-P energy: -11.210 tors. eta vs tors. theta energy: -22.904 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: 1, replica: 3 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -493.161884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.161884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.296756 (E_RNA) where: Base-Base interactions energy: -334.676 where: short stacking energy: -155.428 Base-Backbone interact. energy: -1.128 local terms energy: -157.492984 where: bonds (distance) C4'-P energy: -30.441 bonds (distance) P-C4' energy: -26.405 flat angles C4'-P-C4' energy: -30.067 flat angles P-C4'-P energy: -24.810 tors. eta vs tors. theta energy: -45.771 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: 1 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -484.353413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.353413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.377928 (E_RNA) where: Base-Base interactions energy: -327.204 where: short stacking energy: -151.685 Base-Backbone interact. energy: -0.408 local terms energy: -156.765815 where: bonds (distance) C4'-P energy: -24.544 bonds (distance) P-C4' energy: -31.313 flat angles C4'-P-C4' energy: -29.737 flat angles P-C4'-P energy: -22.588 tors. eta vs tors. theta energy: -48.584 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -476.063452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.063452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.063452 (E_RNA) where: Base-Base interactions energy: -333.388 where: short stacking energy: -149.751 Base-Backbone interact. energy: -0.226 local terms energy: -142.449534 where: bonds (distance) C4'-P energy: -21.521 bonds (distance) P-C4' energy: -27.624 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -17.621 tors. eta vs tors. theta energy: -44.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -454.543586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.543586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.586210 (E_RNA) where: Base-Base interactions energy: -313.747 where: short stacking energy: -140.862 Base-Backbone interact. energy: -0.673 local terms energy: -140.166043 where: bonds (distance) C4'-P energy: -23.583 bonds (distance) P-C4' energy: -27.554 flat angles C4'-P-C4' energy: -25.216 flat angles P-C4'-P energy: -24.121 tors. eta vs tors. theta energy: -39.691 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: 326 Temperature: 1.100000 Total energy: -447.209278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.209278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.287448 (E_RNA) where: Base-Base interactions energy: -303.343 where: short stacking energy: -134.907 Base-Backbone interact. energy: -0.006 local terms energy: -143.938360 where: bonds (distance) C4'-P energy: -24.353 bonds (distance) P-C4' energy: -26.524 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -21.221 tors. eta vs tors. theta energy: -41.572 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: 4 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -402.845852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.845852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.981467 (E_RNA) where: Base-Base interactions energy: -274.718 where: short stacking energy: -121.857 Base-Backbone interact. energy: -0.105 local terms energy: -128.157864 where: bonds (distance) C4'-P energy: -20.672 bonds (distance) P-C4' energy: -24.932 flat angles C4'-P-C4' energy: -26.415 flat angles P-C4'-P energy: -18.126 tors. eta vs tors. theta energy: -38.014 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: 7, replica: 9 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -338.415819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.415819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.415819 (E_RNA) where: Base-Base interactions energy: -224.547 where: short stacking energy: -103.803 Base-Backbone interact. energy: -0.310 local terms energy: -113.558251 where: bonds (distance) C4'-P energy: -22.569 bonds (distance) P-C4' energy: -26.916 flat angles C4'-P-C4' energy: -22.938 flat angles P-C4'-P energy: -17.698 tors. eta vs tors. theta energy: -23.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -342.839934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.839934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.910842 (E_RNA) where: Base-Base interactions energy: -224.480 where: short stacking energy: -111.095 Base-Backbone interact. energy: -0.147 local terms energy: -118.284710 where: bonds (distance) C4'-P energy: -19.811 bonds (distance) P-C4' energy: -27.543 flat angles C4'-P-C4' energy: -25.812 flat angles P-C4'-P energy: -16.055 tors. eta vs tors. theta energy: -29.064 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -320.739888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.739888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.957883 (E_RNA) where: Base-Base interactions energy: -213.082 where: short stacking energy: -95.232 Base-Backbone interact. energy: -0.307 local terms energy: -107.568560 where: bonds (distance) C4'-P energy: -25.914 bonds (distance) P-C4' energy: -25.627 flat angles C4'-P-C4' energy: -20.348 flat angles P-C4'-P energy: -18.349 tors. eta vs tors. theta energy: -17.331 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -264.246616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.246616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.336724 (E_RNA) where: Base-Base interactions energy: -173.274 where: short stacking energy: -83.908 Base-Backbone interact. energy: -0.137 local terms energy: -90.925760 where: bonds (distance) C4'-P energy: -18.230 bonds (distance) P-C4' energy: -22.052 flat angles C4'-P-C4' energy: -20.914 flat angles P-C4'-P energy: -12.977 tors. eta vs tors. theta energy: -16.753 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: 327 Temperature: 0.900000 Total energy: -485.412606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.412606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.445291 (E_RNA) where: Base-Base interactions energy: -329.659 where: short stacking energy: -162.101 Base-Backbone interact. energy: -0.573 local terms energy: -155.213473 where: bonds (distance) C4'-P energy: -29.754 bonds (distance) P-C4' energy: -28.861 flat angles C4'-P-C4' energy: -29.857 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: -44.971 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -486.669225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.669225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.760331 (E_RNA) where: Base-Base interactions energy: -334.249 where: short stacking energy: -151.810 Base-Backbone interact. energy: -0.043 local terms energy: -152.468224 where: bonds (distance) C4'-P energy: -29.113 bonds (distance) P-C4' energy: -26.086 flat angles C4'-P-C4' energy: -29.985 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -45.155 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: 1 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -469.115614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.115614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.170060 (E_RNA) where: Base-Base interactions energy: -326.988 where: short stacking energy: -143.536 Base-Backbone interact. energy: -0.250 local terms energy: -141.931502 where: bonds (distance) C4'-P energy: -23.455 bonds (distance) P-C4' energy: -24.224 flat angles C4'-P-C4' energy: -32.765 flat angles P-C4'-P energy: -19.616 tors. eta vs tors. theta energy: -41.871 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: 10 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -462.574567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.574567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.717262 (E_RNA) where: Base-Base interactions energy: -328.784 where: short stacking energy: -149.385 Base-Backbone interact. energy: -0.098 local terms energy: -133.835109 where: bonds (distance) C4'-P energy: -20.472 bonds (distance) P-C4' energy: -19.668 flat angles C4'-P-C4' energy: -31.837 flat angles P-C4'-P energy: -18.248 tors. eta vs tors. theta energy: -43.609 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -457.614400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.614400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.644348 (E_RNA) where: Base-Base interactions energy: -308.517 where: short stacking energy: -144.222 Base-Backbone interact. energy: -1.126 local terms energy: -148.001135 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -29.250 flat angles C4'-P-C4' energy: -29.367 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: -43.527 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -348.479102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.479102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.599777 (E_RNA) where: Base-Base interactions energy: -244.934 where: short stacking energy: -114.499 Base-Backbone interact. energy: 0.548 local terms energy: -104.214139 where: bonds (distance) C4'-P energy: -19.774 bonds (distance) P-C4' energy: -20.961 flat angles C4'-P-C4' energy: -21.891 flat angles P-C4'-P energy: -14.275 tors. eta vs tors. theta energy: -27.314 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: 4 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -395.350116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.350116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.409129 (E_RNA) where: Base-Base interactions energy: -275.170 where: short stacking energy: -125.386 Base-Backbone interact. energy: -0.351 local terms energy: -119.888616 where: bonds (distance) C4'-P energy: -22.731 bonds (distance) P-C4' energy: -30.950 flat angles C4'-P-C4' energy: -20.638 flat angles P-C4'-P energy: -12.067 tors. eta vs tors. theta energy: -33.503 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -316.106472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.106472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.106472 (E_RNA) where: Base-Base interactions energy: -206.762 where: short stacking energy: -100.458 Base-Backbone interact. energy: -0.028 local terms energy: -109.317111 where: bonds (distance) C4'-P energy: -18.591 bonds (distance) P-C4' energy: -19.711 flat angles C4'-P-C4' energy: -30.254 flat angles P-C4'-P energy: -14.303 tors. eta vs tors. theta energy: -26.458 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: 9, replica: 8 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -332.277338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.277338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.432415 (E_RNA) where: Base-Base interactions energy: -229.099 where: short stacking energy: -103.155 Base-Backbone interact. energy: -1.391 local terms energy: -101.942186 where: bonds (distance) C4'-P energy: -20.953 bonds (distance) P-C4' energy: -19.344 flat angles C4'-P-C4' energy: -26.267 flat angles P-C4'-P energy: -10.258 tors. eta vs tors. theta energy: -25.121 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -274.592741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.592741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.592741 (E_RNA) where: Base-Base interactions energy: -179.117 where: short stacking energy: -71.472 Base-Backbone interact. energy: -0.508 local terms energy: -94.967635 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -24.532 flat angles C4'-P-C4' energy: -25.601 flat angles P-C4'-P energy: -7.897 tors. eta vs tors. theta energy: -14.310 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -490.209240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.209240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.380395 (E_RNA) where: Base-Base interactions energy: -334.706 where: short stacking energy: -154.353 Base-Backbone interact. energy: -0.053 local terms energy: -155.621044 where: bonds (distance) C4'-P energy: -25.727 bonds (distance) P-C4' energy: -31.675 flat angles C4'-P-C4' energy: -32.179 flat angles P-C4'-P energy: -17.567 tors. eta vs tors. theta energy: -48.472 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: 7 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -485.977209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.977209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.491255 (E_RNA) where: Base-Base interactions energy: -329.954 where: short stacking energy: -153.704 Base-Backbone interact. energy: -0.762 local terms energy: -155.775377 where: bonds (distance) C4'-P energy: -24.246 bonds (distance) P-C4' energy: -29.760 flat angles C4'-P-C4' energy: -32.715 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -46.446 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -470.236027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.236027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.441305 (E_RNA) where: Base-Base interactions energy: -319.370 where: short stacking energy: -145.238 Base-Backbone interact. energy: -0.004 local terms energy: -151.067418 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -28.000 flat angles C4'-P-C4' energy: -32.899 flat angles P-C4'-P energy: -24.865 tors. eta vs tors. theta energy: -41.723 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: 10 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -469.545034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.545034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.646753 (E_RNA) where: Base-Base interactions energy: -319.301 where: short stacking energy: -152.300 Base-Backbone interact. energy: -0.001 local terms energy: -150.343990 where: bonds (distance) C4'-P energy: -30.056 bonds (distance) P-C4' energy: -26.650 flat angles C4'-P-C4' energy: -31.476 flat angles P-C4'-P energy: -21.272 tors. eta vs tors. theta energy: -40.891 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -459.428435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.428435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.535707 (E_RNA) where: Base-Base interactions energy: -329.966 where: short stacking energy: -153.191 Base-Backbone interact. energy: -0.632 local terms energy: -128.938400 where: bonds (distance) C4'-P energy: -17.808 bonds (distance) P-C4' energy: -24.356 flat angles C4'-P-C4' energy: -28.519 flat angles P-C4'-P energy: -18.146 tors. eta vs tors. theta energy: -40.110 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: 9 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -351.308554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.308554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.310471 (E_RNA) where: Base-Base interactions energy: -236.272 where: short stacking energy: -111.570 Base-Backbone interact. energy: -3.730 local terms energy: -111.308070 where: bonds (distance) C4'-P energy: -26.576 bonds (distance) P-C4' energy: -22.173 flat angles C4'-P-C4' energy: -25.099 flat angles P-C4'-P energy: -10.857 tors. eta vs tors. theta energy: -26.603 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: 328 Temperature: 1.200000 Total energy: -386.357154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.357154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.493462 (E_RNA) where: Base-Base interactions energy: -263.686 where: short stacking energy: -131.682 Base-Backbone interact. energy: 0.316 local terms energy: -123.123207 where: bonds (distance) C4'-P energy: -21.010 bonds (distance) P-C4' energy: -14.932 flat angles C4'-P-C4' energy: -31.104 flat angles P-C4'-P energy: -14.941 tors. eta vs tors. theta energy: -41.136 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: 6 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -327.949130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.949130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.001608 (E_RNA) where: Base-Base interactions energy: -218.120 where: short stacking energy: -98.843 Base-Backbone interact. energy: -0.011 local terms energy: -109.870509 where: bonds (distance) C4'-P energy: -20.435 bonds (distance) P-C4' energy: -24.586 flat angles C4'-P-C4' energy: -27.232 flat angles P-C4'-P energy: -13.986 tors. eta vs tors. theta energy: -23.631 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: 8 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -332.324983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.324983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.542788 (E_RNA) where: Base-Base interactions energy: -224.493 where: short stacking energy: -104.614 Base-Backbone interact. energy: -0.132 local terms energy: -107.917737 where: bonds (distance) C4'-P energy: -22.626 bonds (distance) P-C4' energy: -18.010 flat angles C4'-P-C4' energy: -22.927 flat angles P-C4'-P energy: -17.165 tors. eta vs tors. theta energy: -27.189 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -274.186606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.186606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.815801 (E_RNA) where: Base-Base interactions energy: -171.199 where: short stacking energy: -85.770 Base-Backbone interact. energy: -0.290 local terms energy: -103.326870 where: bonds (distance) C4'-P energy: -22.013 bonds (distance) P-C4' energy: -29.658 flat angles C4'-P-C4' energy: -18.109 flat angles P-C4'-P energy: -17.217 tors. eta vs tors. theta energy: -16.329 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: 1, replica: 3 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -495.336410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.336410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.405017 (E_RNA) where: Base-Base interactions energy: -331.735 where: short stacking energy: -156.138 Base-Backbone interact. energy: -0.012 local terms energy: -163.658495 where: bonds (distance) C4'-P energy: -26.795 bonds (distance) P-C4' energy: -29.732 flat angles C4'-P-C4' energy: -35.010 flat angles P-C4'-P energy: -24.776 tors. eta vs tors. theta energy: -47.345 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: 7 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -483.201746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.201746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.374762 (E_RNA) where: Base-Base interactions energy: -327.477 where: short stacking energy: -152.723 Base-Backbone interact. energy: -0.071 local terms energy: -155.826890 where: bonds (distance) C4'-P energy: -27.572 bonds (distance) P-C4' energy: -30.307 flat angles C4'-P-C4' energy: -29.616 flat angles P-C4'-P energy: -21.151 tors. eta vs tors. theta energy: -47.181 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: 3, replica: 1 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -465.743204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.743204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.781890 (E_RNA) where: Base-Base interactions energy: -322.302 where: short stacking energy: -146.638 Base-Backbone interact. energy: -0.258 local terms energy: -143.221933 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -26.407 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -19.539 tors. eta vs tors. theta energy: -42.457 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: 329 Temperature: 1.050000 Total energy: -467.054679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.054679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.141556 (E_RNA) where: Base-Base interactions energy: -329.894 where: short stacking energy: -157.418 Base-Backbone interact. energy: -0.023 local terms energy: -137.224611 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -15.934 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -19.451 tors. eta vs tors. theta energy: -47.377 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -453.542795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.542795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.634912 (E_RNA) where: Base-Base interactions energy: -310.038 where: short stacking energy: -141.902 Base-Backbone interact. energy: -0.025 local terms energy: -143.572017 where: bonds (distance) C4'-P energy: -28.138 bonds (distance) P-C4' energy: -23.054 flat angles C4'-P-C4' energy: -32.366 flat angles P-C4'-P energy: -18.813 tors. eta vs tors. theta energy: -41.201 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: 4 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -405.041923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.041923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.100511 (E_RNA) where: Base-Base interactions energy: -271.484 where: short stacking energy: -128.059 Base-Backbone interact. energy: -0.292 local terms energy: -133.324660 where: bonds (distance) C4'-P energy: -25.670 bonds (distance) P-C4' energy: -21.046 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -31.313 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: 9 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -353.389914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.389914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.035918 (E_RNA) where: Base-Base interactions energy: -226.974 where: short stacking energy: -109.015 Base-Backbone interact. energy: 0.283 local terms energy: -127.344448 where: bonds (distance) C4'-P energy: -20.378 bonds (distance) P-C4' energy: -29.788 flat angles C4'-P-C4' energy: -28.895 flat angles P-C4'-P energy: -18.270 tors. eta vs tors. theta energy: -30.013 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -338.493915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.493915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.511268 (E_RNA) where: Base-Base interactions energy: -224.944 where: short stacking energy: -109.893 Base-Backbone interact. energy: -0.962 local terms energy: -112.605791 where: bonds (distance) C4'-P energy: -25.797 bonds (distance) P-C4' energy: -25.128 flat angles C4'-P-C4' energy: -18.074 flat angles P-C4'-P energy: -24.723 tors. eta vs tors. theta energy: -18.883 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -327.512431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.512431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.866196 (E_RNA) where: Base-Base interactions energy: -202.840 where: short stacking energy: -91.551 Base-Backbone interact. energy: -0.446 local terms energy: -124.580126 where: bonds (distance) C4'-P energy: -24.412 bonds (distance) P-C4' energy: -23.903 flat angles C4'-P-C4' energy: -29.175 flat angles P-C4'-P energy: -21.380 tors. eta vs tors. theta energy: -25.710 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -269.404814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.404814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.677050 (E_RNA) where: Base-Base interactions energy: -173.916 where: short stacking energy: -73.905 Base-Backbone interact. energy: -0.795 local terms energy: -94.965604 where: bonds (distance) C4'-P energy: -27.595 bonds (distance) P-C4' energy: -20.413 flat angles C4'-P-C4' energy: -21.079 flat angles P-C4'-P energy: -17.673 tors. eta vs tors. theta energy: -8.205 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: 7 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -488.657145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.657145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.813558 (E_RNA) where: Base-Base interactions energy: -330.774 where: short stacking energy: -155.842 Base-Backbone interact. energy: -0.015 local terms energy: -158.024763 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -30.146 flat angles C4'-P-C4' energy: -28.229 flat angles P-C4'-P energy: -25.944 tors. eta vs tors. theta energy: -47.008 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: 3 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -482.525282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.525282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.581456 (E_RNA) where: Base-Base interactions energy: -332.829 where: short stacking energy: -156.342 Base-Backbone interact. energy: -1.283 local terms energy: -148.469819 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -21.889 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -25.819 tors. eta vs tors. theta energy: -44.152 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: 5 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -487.007236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.007236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.008548 (E_RNA) where: Base-Base interactions energy: -329.667 where: short stacking energy: -150.827 Base-Backbone interact. energy: -0.711 local terms energy: -156.631032 where: bonds (distance) C4'-P energy: -27.252 bonds (distance) P-C4' energy: -28.305 flat angles C4'-P-C4' energy: -27.967 flat angles P-C4'-P energy: -26.999 tors. eta vs tors. theta energy: -46.108 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -463.130873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.130873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.135718 (E_RNA) where: Base-Base interactions energy: -326.906 where: short stacking energy: -144.390 Base-Backbone interact. energy: -0.208 local terms energy: -136.022030 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -22.885 flat angles C4'-P-C4' energy: -24.830 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -40.759 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: 330 Temperature: 1.100000 Total energy: -452.600188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.600188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.729100 (E_RNA) where: Base-Base interactions energy: -312.199 where: short stacking energy: -141.112 Base-Backbone interact. energy: -0.002 local terms energy: -140.528252 where: bonds (distance) C4'-P energy: -25.458 bonds (distance) P-C4' energy: -24.448 flat angles C4'-P-C4' energy: -27.571 flat angles P-C4'-P energy: -21.851 tors. eta vs tors. theta energy: -41.201 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -427.566601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.566601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.591878 (E_RNA) where: Base-Base interactions energy: -291.838 where: short stacking energy: -135.516 Base-Backbone interact. energy: -0.048 local terms energy: -135.705602 where: bonds (distance) C4'-P energy: -18.630 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -28.880 flat angles P-C4'-P energy: -19.580 tors. eta vs tors. theta energy: -40.385 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -349.913310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.913310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.115770 (E_RNA) where: Base-Base interactions energy: -226.323 where: short stacking energy: -111.908 Base-Backbone interact. energy: -1.091 local terms energy: -122.701547 where: bonds (distance) C4'-P energy: -25.443 bonds (distance) P-C4' energy: -29.094 flat angles C4'-P-C4' energy: -22.120 flat angles P-C4'-P energy: -14.490 tors. eta vs tors. theta energy: -31.554 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -341.884111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.884111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.335393 (E_RNA) where: Base-Base interactions energy: -229.712 where: short stacking energy: -103.984 Base-Backbone interact. energy: -0.225 local terms energy: -112.398211 where: bonds (distance) C4'-P energy: -21.739 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -26.974 flat angles P-C4'-P energy: -19.346 tors. eta vs tors. theta energy: -20.109 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: 2 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -316.614710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.614710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.634510 (E_RNA) where: Base-Base interactions energy: -206.191 where: short stacking energy: -89.524 Base-Backbone interact. energy: -1.453 local terms energy: -108.990991 where: bonds (distance) C4'-P energy: -21.970 bonds (distance) P-C4' energy: -23.845 flat angles C4'-P-C4' energy: -26.605 flat angles P-C4'-P energy: -16.720 tors. eta vs tors. theta energy: -19.851 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -327.592512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.592512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.660371 (E_RNA) where: Base-Base interactions energy: -221.629 where: short stacking energy: -107.324 Base-Backbone interact. energy: -0.136 local terms energy: -105.895351 where: bonds (distance) C4'-P energy: -18.500 bonds (distance) P-C4' energy: -26.818 flat angles C4'-P-C4' energy: -20.776 flat angles P-C4'-P energy: -17.959 tors. eta vs tors. theta energy: -21.843 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -493.789441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.789441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.831189 (E_RNA) where: Base-Base interactions energy: -335.433 where: short stacking energy: -157.745 Base-Backbone interact. energy: -0.015 local terms energy: -158.383569 where: bonds (distance) C4'-P energy: -27.451 bonds (distance) P-C4' energy: -27.222 flat angles C4'-P-C4' energy: -31.661 flat angles P-C4'-P energy: -24.532 tors. eta vs tors. theta energy: -47.519 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: 5 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -476.862737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.862737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.939882 (E_RNA) where: Base-Base interactions energy: -327.526 where: short stacking energy: -146.358 Base-Backbone interact. energy: -0.409 local terms energy: -149.004613 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -29.521 flat angles C4'-P-C4' energy: -29.007 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -41.152 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: 3 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -483.091003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.091003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.154802 (E_RNA) where: Base-Base interactions energy: -335.199 where: short stacking energy: -157.425 Base-Backbone interact. energy: -0.029 local terms energy: -147.926655 where: bonds (distance) C4'-P energy: -23.613 bonds (distance) P-C4' energy: -24.932 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -23.448 tors. eta vs tors. theta energy: -44.535 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: 331 Temperature: 1.050000 Total energy: -461.832378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.832378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.988752 (E_RNA) where: Base-Base interactions energy: -314.038 where: short stacking energy: -135.340 Base-Backbone interact. energy: -0.031 local terms energy: -147.919464 where: bonds (distance) C4'-P energy: -24.826 bonds (distance) P-C4' energy: -29.238 flat angles C4'-P-C4' energy: -28.704 flat angles P-C4'-P energy: -23.878 tors. eta vs tors. theta energy: -41.273 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: 10 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -462.931882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.931882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.150967 (E_RNA) where: Base-Base interactions energy: -312.766 where: short stacking energy: -144.966 Base-Backbone interact. energy: -0.809 local terms energy: -149.575785 where: bonds (distance) C4'-P energy: -24.113 bonds (distance) P-C4' energy: -20.780 flat angles C4'-P-C4' energy: -33.537 flat angles P-C4'-P energy: -25.600 tors. eta vs tors. theta energy: -45.545 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: 6 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -359.453459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.453459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.506632 (E_RNA) where: Base-Base interactions energy: -238.295 where: short stacking energy: -107.682 Base-Backbone interact. energy: 0.269 local terms energy: -121.480720 where: bonds (distance) C4'-P energy: -26.187 bonds (distance) P-C4' energy: -25.827 flat angles C4'-P-C4' energy: -19.880 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: -28.467 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: 331 Temperature: 1.200000 Total energy: -431.137597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.137597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.161688 (E_RNA) where: Base-Base interactions energy: -301.049 where: short stacking energy: -127.043 Base-Backbone interact. energy: -0.312 local terms energy: -129.801223 where: bonds (distance) C4'-P energy: -21.676 bonds (distance) P-C4' energy: -24.958 flat angles C4'-P-C4' energy: -29.840 flat angles P-C4'-P energy: -12.115 tors. eta vs tors. theta energy: -41.213 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -337.358145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.358145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.385040 (E_RNA) where: Base-Base interactions energy: -218.978 where: short stacking energy: -94.354 Base-Backbone interact. energy: -0.268 local terms energy: -118.138795 where: bonds (distance) C4'-P energy: -27.321 bonds (distance) P-C4' energy: -27.205 flat angles C4'-P-C4' energy: -23.097 flat angles P-C4'-P energy: -15.828 tors. eta vs tors. theta energy: -24.687 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -288.947060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.947060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.985060 (E_RNA) where: Base-Base interactions energy: -183.022 where: short stacking energy: -82.078 Base-Backbone interact. energy: -0.149 local terms energy: -105.814567 where: bonds (distance) C4'-P energy: -27.806 bonds (distance) P-C4' energy: -21.800 flat angles C4'-P-C4' energy: -24.164 flat angles P-C4'-P energy: -19.567 tors. eta vs tors. theta energy: -12.477 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: 8 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -279.995762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.995762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.133474 (E_RNA) where: Base-Base interactions energy: -174.812 where: short stacking energy: -73.310 Base-Backbone interact. energy: -0.286 local terms energy: -105.035233 where: bonds (distance) C4'-P energy: -22.527 bonds (distance) P-C4' energy: -25.319 flat angles C4'-P-C4' energy: -25.519 flat angles P-C4'-P energy: -17.263 tors. eta vs tors. theta energy: -14.407 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: 5 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -488.817774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.817774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.994385 (E_RNA) where: Base-Base interactions energy: -331.180 where: short stacking energy: -152.647 Base-Backbone interact. energy: -0.421 local terms energy: -157.394084 where: bonds (distance) C4'-P energy: -29.317 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -30.864 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -47.856 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -487.997685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.997685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.110995 (E_RNA) where: Base-Base interactions energy: -329.781 where: short stacking energy: -162.703 Base-Backbone interact. energy: -0.214 local terms energy: -158.116190 where: bonds (distance) C4'-P energy: -28.018 bonds (distance) P-C4' energy: -27.309 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -24.562 tors. eta vs tors. theta energy: -46.859 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -469.894287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.894287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.937472 (E_RNA) where: Base-Base interactions energy: -323.047 where: short stacking energy: -137.162 Base-Backbone interact. energy: -0.094 local terms energy: -146.796218 where: bonds (distance) C4'-P energy: -26.296 bonds (distance) P-C4' energy: -30.974 flat angles C4'-P-C4' energy: -30.113 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -36.963 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: 1 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -466.414656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.414656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.081575 (E_RNA) where: Base-Base interactions energy: -320.613 where: short stacking energy: -139.212 Base-Backbone interact. energy: -0.005 local terms energy: -146.463759 where: bonds (distance) C4'-P energy: -27.167 bonds (distance) P-C4' energy: -25.519 flat angles C4'-P-C4' energy: -31.490 flat angles P-C4'-P energy: -17.980 tors. eta vs tors. theta energy: -44.308 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -441.760968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.760968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.830273 (E_RNA) where: Base-Base interactions energy: -297.446 where: short stacking energy: -132.608 Base-Backbone interact. energy: -0.307 local terms energy: -144.076773 where: bonds (distance) C4'-P energy: -27.010 bonds (distance) P-C4' energy: -28.170 flat angles C4'-P-C4' energy: -27.552 flat angles P-C4'-P energy: -22.634 tors. eta vs tors. theta energy: -38.711 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -360.330759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.330759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.406549 (E_RNA) where: Base-Base interactions energy: -244.561 where: short stacking energy: -120.926 Base-Backbone interact. energy: 2.422 local terms energy: -118.267917 where: bonds (distance) C4'-P energy: -17.879 bonds (distance) P-C4' energy: -25.556 flat angles C4'-P-C4' energy: -29.035 flat angles P-C4'-P energy: -12.233 tors. eta vs tors. theta energy: -33.565 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: 4 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -391.194327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.194327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.215764 (E_RNA) where: Base-Base interactions energy: -262.791 where: short stacking energy: -124.140 Base-Backbone interact. energy: 0.593 local terms energy: -129.017632 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -23.818 flat angles C4'-P-C4' energy: -27.168 flat angles P-C4'-P energy: -19.866 tors. eta vs tors. theta energy: -33.236 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: 332 Temperature: 1.250000 Total energy: -345.583243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.583243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.618199 (E_RNA) where: Base-Base interactions energy: -231.775 where: short stacking energy: -107.005 Base-Backbone interact. energy: -0.847 local terms energy: -112.995899 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -23.988 flat angles P-C4'-P energy: -14.280 tors. eta vs tors. theta energy: -25.885 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -300.315314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.315314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.406935 (E_RNA) where: Base-Base interactions energy: -189.671 where: short stacking energy: -86.899 Base-Backbone interact. energy: -0.420 local terms energy: -110.316066 where: bonds (distance) C4'-P energy: -26.394 bonds (distance) P-C4' energy: -22.995 flat angles C4'-P-C4' energy: -23.350 flat angles P-C4'-P energy: -16.821 tors. eta vs tors. theta energy: -20.756 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: 332 Temperature: 1.350000 Total energy: -279.876684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.876684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.901471 (E_RNA) where: Base-Base interactions energy: -173.750 where: short stacking energy: -73.985 Base-Backbone interact. energy: 0.308 local terms energy: -106.459899 where: bonds (distance) C4'-P energy: -25.902 bonds (distance) P-C4' energy: -24.323 flat angles C4'-P-C4' energy: -23.068 flat angles P-C4'-P energy: -14.799 tors. eta vs tors. theta energy: -18.369 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -492.915367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.915367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.931083 (E_RNA) where: Base-Base interactions energy: -336.088 where: short stacking energy: -152.147 Base-Backbone interact. energy: -0.003 local terms energy: -156.841009 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -29.416 flat angles C4'-P-C4' energy: -34.125 flat angles P-C4'-P energy: -20.487 tors. eta vs tors. theta energy: -45.962 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -484.029802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.029802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.215378 (E_RNA) where: Base-Base interactions energy: -335.643 where: short stacking energy: -151.897 Base-Backbone interact. energy: -0.010 local terms energy: -148.562740 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -26.892 flat angles C4'-P-C4' energy: -33.327 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -44.090 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: 3, replica: 3 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -448.216594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.216594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.240243 (E_RNA) where: Base-Base interactions energy: -305.241 where: short stacking energy: -134.415 Base-Backbone interact. energy: -0.069 local terms energy: -142.930096 where: bonds (distance) C4'-P energy: -24.217 bonds (distance) P-C4' energy: -30.223 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -19.865 tors. eta vs tors. theta energy: -38.327 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: 1 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -476.994879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.994879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.095468 (E_RNA) where: Base-Base interactions energy: -328.996 where: short stacking energy: -144.052 Base-Backbone interact. energy: -0.158 local terms energy: -147.941483 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -23.814 flat angles C4'-P-C4' energy: -31.495 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -44.276 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -443.298374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.298374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.298374 (E_RNA) where: Base-Base interactions energy: -311.538 where: short stacking energy: -141.117 Base-Backbone interact. energy: 0.004 local terms energy: -131.765134 where: bonds (distance) C4'-P energy: -23.810 bonds (distance) P-C4' energy: -20.569 flat angles C4'-P-C4' energy: -32.406 flat angles P-C4'-P energy: -14.808 tors. eta vs tors. theta energy: -40.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -423.217529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.217529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.487884 (E_RNA) where: Base-Base interactions energy: -285.573 where: short stacking energy: -136.205 Base-Backbone interact. energy: -0.045 local terms energy: -137.870230 where: bonds (distance) C4'-P energy: -25.811 bonds (distance) P-C4' energy: -24.697 flat angles C4'-P-C4' energy: -29.101 flat angles P-C4'-P energy: -19.164 tors. eta vs tors. theta energy: -39.097 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: 7, replica: 6 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -349.074092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.074092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.321066 (E_RNA) where: Base-Base interactions energy: -247.602 where: short stacking energy: -109.829 Base-Backbone interact. energy: -1.251 local terms energy: -100.468547 where: bonds (distance) C4'-P energy: -18.856 bonds (distance) P-C4' energy: -18.663 flat angles C4'-P-C4' energy: -21.875 flat angles P-C4'-P energy: -13.730 tors. eta vs tors. theta energy: -27.344 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: 2 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -336.821789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.821789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.042678 (E_RNA) where: Base-Base interactions energy: -218.872 where: short stacking energy: -101.460 Base-Backbone interact. energy: -0.051 local terms energy: -118.120215 where: bonds (distance) C4'-P energy: -24.969 bonds (distance) P-C4' energy: -25.523 flat angles C4'-P-C4' energy: -25.856 flat angles P-C4'-P energy: -19.715 tors. eta vs tors. theta energy: -22.057 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: 9, replica: 8 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -313.644078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.644078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.706471 (E_RNA) where: Base-Base interactions energy: -203.355 where: short stacking energy: -92.195 Base-Backbone interact. energy: -0.169 local terms energy: -110.182748 where: bonds (distance) C4'-P energy: -22.345 bonds (distance) P-C4' energy: -24.147 flat angles C4'-P-C4' energy: -30.152 flat angles P-C4'-P energy: -17.588 tors. eta vs tors. theta energy: -15.950 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -272.406845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.406845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.580608 (E_RNA) where: Base-Base interactions energy: -195.809 where: short stacking energy: -80.207 Base-Backbone interact. energy: 0.288 local terms energy: -77.059289 where: bonds (distance) C4'-P energy: -26.605 bonds (distance) P-C4' energy: -10.180 flat angles C4'-P-C4' energy: -23.732 flat angles P-C4'-P energy: -5.131 tors. eta vs tors. theta energy: -11.412 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: 7 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -494.293169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.293169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.302447 (E_RNA) where: Base-Base interactions energy: -337.194 where: short stacking energy: -150.151 Base-Backbone interact. energy: 0.386 local terms energy: -157.493772 where: bonds (distance) C4'-P energy: -27.646 bonds (distance) P-C4' energy: -29.612 flat angles C4'-P-C4' energy: -32.905 flat angles P-C4'-P energy: -22.434 tors. eta vs tors. theta energy: -44.898 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: 5 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -483.812694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.812694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.967131 (E_RNA) where: Base-Base interactions energy: -326.900 where: short stacking energy: -152.517 Base-Backbone interact. energy: -2.656 local terms energy: -154.411642 where: bonds (distance) C4'-P energy: -22.789 bonds (distance) P-C4' energy: -26.481 flat angles C4'-P-C4' energy: -31.926 flat angles P-C4'-P energy: -23.591 tors. eta vs tors. theta energy: -49.625 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: 3, replica: 1 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -471.937901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.937901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.018705 (E_RNA) where: Base-Base interactions energy: -325.104 where: short stacking energy: -139.648 Base-Backbone interact. energy: -0.284 local terms energy: -146.630838 where: bonds (distance) C4'-P energy: -24.532 bonds (distance) P-C4' energy: -27.792 flat angles C4'-P-C4' energy: -31.176 flat angles P-C4'-P energy: -23.369 tors. eta vs tors. theta energy: -39.761 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -439.289091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.289091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.359220 (E_RNA) where: Base-Base interactions energy: -298.494 where: short stacking energy: -128.844 Base-Backbone interact. energy: -0.692 local terms energy: -140.172713 where: bonds (distance) C4'-P energy: -28.630 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -26.772 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -37.051 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -429.384530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.384530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.782982 (E_RNA) where: Base-Base interactions energy: -306.759 where: short stacking energy: -133.279 Base-Backbone interact. energy: -0.017 local terms energy: -123.006232 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -16.969 flat angles C4'-P-C4' energy: -25.480 flat angles P-C4'-P energy: -15.720 tors. eta vs tors. theta energy: -41.278 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -411.132454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.132454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.290707 (E_RNA) where: Base-Base interactions energy: -289.984 where: short stacking energy: -132.647 Base-Backbone interact. energy: 1.923 local terms energy: -123.229833 where: bonds (distance) C4'-P energy: -20.384 bonds (distance) P-C4' energy: -20.428 flat angles C4'-P-C4' energy: -28.542 flat angles P-C4'-P energy: -15.886 tors. eta vs tors. theta energy: -37.989 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: 334 Temperature: 1.200000 Total energy: -373.600388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.600388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.637428 (E_RNA) where: Base-Base interactions energy: -247.374 where: short stacking energy: -111.266 Base-Backbone interact. energy: -0.655 local terms energy: -125.608591 where: bonds (distance) C4'-P energy: -25.064 bonds (distance) P-C4' energy: -28.194 flat angles C4'-P-C4' energy: -23.958 flat angles P-C4'-P energy: -17.909 tors. eta vs tors. theta energy: -30.483 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -341.931798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.931798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.035549 (E_RNA) where: Base-Base interactions energy: -222.151 where: short stacking energy: -97.634 Base-Backbone interact. energy: -0.169 local terms energy: -119.715583 where: bonds (distance) C4'-P energy: -24.150 bonds (distance) P-C4' energy: -26.888 flat angles C4'-P-C4' energy: -23.030 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -23.905 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: 9 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -269.360144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.360144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.442621 (E_RNA) where: Base-Base interactions energy: -169.532 where: short stacking energy: -76.306 Base-Backbone interact. energy: 0.178 local terms energy: -100.088224 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -24.309 flat angles C4'-P-C4' energy: -23.232 flat angles P-C4'-P energy: -13.708 tors. eta vs tors. theta energy: -15.995 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -291.921460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.921460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.268032 (E_RNA) where: Base-Base interactions energy: -191.812 where: short stacking energy: -88.476 Base-Backbone interact. energy: -0.184 local terms energy: -100.271657 where: bonds (distance) C4'-P energy: -22.716 bonds (distance) P-C4' energy: -20.601 flat angles C4'-P-C4' energy: -27.360 flat angles P-C4'-P energy: -13.902 tors. eta vs tors. theta energy: -15.692 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: 1, replica: 7 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -495.533253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.533253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.540321 (E_RNA) where: Base-Base interactions energy: -335.830 where: short stacking energy: -154.915 Base-Backbone interact. energy: -0.344 local terms energy: -159.366798 where: bonds (distance) C4'-P energy: -27.641 bonds (distance) P-C4' energy: -29.697 flat angles C4'-P-C4' energy: -34.014 flat angles P-C4'-P energy: -23.942 tors. eta vs tors. theta energy: -44.072 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -478.364804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.364804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.416014 (E_RNA) where: Base-Base interactions energy: -331.567 where: short stacking energy: -149.024 Base-Backbone interact. energy: -0.052 local terms energy: -146.797770 where: bonds (distance) C4'-P energy: -20.582 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -29.238 flat angles P-C4'-P energy: -25.669 tors. eta vs tors. theta energy: -44.791 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -474.760844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.760844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.847808 (E_RNA) where: Base-Base interactions energy: -324.423 where: short stacking energy: -148.781 Base-Backbone interact. energy: -0.457 local terms energy: -149.967225 where: bonds (distance) C4'-P energy: -26.486 bonds (distance) P-C4' energy: -29.876 flat angles C4'-P-C4' energy: -29.884 flat angles P-C4'-P energy: -19.534 tors. eta vs tors. theta energy: -44.187 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -431.013988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.013988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.163231 (E_RNA) where: Base-Base interactions energy: -290.169 where: short stacking energy: -133.773 Base-Backbone interact. energy: -0.535 local terms energy: -140.459777 where: bonds (distance) C4'-P energy: -29.382 bonds (distance) P-C4' energy: -26.921 flat angles C4'-P-C4' energy: -29.476 flat angles P-C4'-P energy: -18.970 tors. eta vs tors. theta energy: -35.711 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: 3 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -420.499199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.499199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.499199 (E_RNA) where: Base-Base interactions energy: -285.049 where: short stacking energy: -134.599 Base-Backbone interact. energy: -0.543 local terms energy: -134.907632 where: bonds (distance) C4'-P energy: -27.184 bonds (distance) P-C4' energy: -25.671 flat angles C4'-P-C4' energy: -29.288 flat angles P-C4'-P energy: -15.399 tors. eta vs tors. theta energy: -37.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -412.753035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.753035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.949110 (E_RNA) where: Base-Base interactions energy: -277.071 where: short stacking energy: -128.011 Base-Backbone interact. energy: -0.331 local terms energy: -135.547657 where: bonds (distance) C4'-P energy: -23.103 bonds (distance) P-C4' energy: -30.239 flat angles C4'-P-C4' energy: -27.404 flat angles P-C4'-P energy: -19.437 tors. eta vs tors. theta energy: -35.365 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: 4 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -397.242297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.242297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.242297 (E_RNA) where: Base-Base interactions energy: -268.181 where: short stacking energy: -116.550 Base-Backbone interact. energy: -0.036 local terms energy: -129.025534 where: bonds (distance) C4'-P energy: -26.064 bonds (distance) P-C4' energy: -26.492 flat angles C4'-P-C4' energy: -25.642 flat angles P-C4'-P energy: -21.032 tors. eta vs tors. theta energy: -29.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -375.931784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.931784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.075261 (E_RNA) where: Base-Base interactions energy: -259.718 where: short stacking energy: -114.617 Base-Backbone interact. energy: -0.286 local terms energy: -116.071244 where: bonds (distance) C4'-P energy: -21.948 bonds (distance) P-C4' energy: -22.574 flat angles C4'-P-C4' energy: -24.935 flat angles P-C4'-P energy: -19.140 tors. eta vs tors. theta energy: -27.474 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -297.038910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.038910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.050367 (E_RNA) where: Base-Base interactions energy: -188.732 where: short stacking energy: -91.091 Base-Backbone interact. energy: -1.558 local terms energy: -106.759951 where: bonds (distance) C4'-P energy: -19.972 bonds (distance) P-C4' energy: -28.041 flat angles C4'-P-C4' energy: -24.396 flat angles P-C4'-P energy: -20.090 tors. eta vs tors. theta energy: -14.261 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -260.046462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.046462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.256131 (E_RNA) where: Base-Base interactions energy: -174.818 where: short stacking energy: -78.255 Base-Backbone interact. energy: -0.126 local terms energy: -85.312563 where: bonds (distance) C4'-P energy: -24.559 bonds (distance) P-C4' energy: -11.479 flat angles C4'-P-C4' energy: -23.709 flat angles P-C4'-P energy: -13.436 tors. eta vs tors. theta energy: -12.129 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: 5 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -488.037344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.037344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.097168 (E_RNA) where: Base-Base interactions energy: -337.570 where: short stacking energy: -162.120 Base-Backbone interact. energy: -1.303 local terms energy: -149.224589 where: bonds (distance) C4'-P energy: -26.482 bonds (distance) P-C4' energy: -25.070 flat angles C4'-P-C4' energy: -29.805 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -45.252 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: 336 Temperature: 0.950000 Total energy: -488.467468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.467468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.650088 (E_RNA) where: Base-Base interactions energy: -331.705 where: short stacking energy: -155.840 Base-Backbone interact. energy: -0.191 local terms energy: -156.754209 where: bonds (distance) C4'-P energy: -27.545 bonds (distance) P-C4' energy: -28.407 flat angles C4'-P-C4' energy: -31.787 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -48.364 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: 336 Temperature: 1.000000 Total energy: -476.168791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.168791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.193530 (E_RNA) where: Base-Base interactions energy: -330.203 where: short stacking energy: -146.862 Base-Backbone interact. energy: -0.158 local terms energy: -145.832660 where: bonds (distance) C4'-P energy: -19.718 bonds (distance) P-C4' energy: -27.800 flat angles C4'-P-C4' energy: -35.012 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -41.922 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: 10 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -448.643145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.643145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.786205 (E_RNA) where: Base-Base interactions energy: -307.297 where: short stacking energy: -141.528 Base-Backbone interact. energy: -0.036 local terms energy: -141.453748 where: bonds (distance) C4'-P energy: -27.788 bonds (distance) P-C4' energy: -25.384 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -20.233 tors. eta vs tors. theta energy: -37.508 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -429.492907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.492907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.662373 (E_RNA) where: Base-Base interactions energy: -290.039 where: short stacking energy: -135.319 Base-Backbone interact. energy: -0.006 local terms energy: -139.617663 where: bonds (distance) C4'-P energy: -21.014 bonds (distance) P-C4' energy: -27.005 flat angles C4'-P-C4' energy: -26.324 flat angles P-C4'-P energy: -26.614 tors. eta vs tors. theta energy: -38.662 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: 6 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -410.477363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.477363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.548647 (E_RNA) where: Base-Base interactions energy: -293.360 where: short stacking energy: -134.458 Base-Backbone interact. energy: 2.230 local terms energy: -119.418691 where: bonds (distance) C4'-P energy: -16.403 bonds (distance) P-C4' energy: -25.909 flat angles C4'-P-C4' energy: -22.651 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -35.797 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -342.251909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.251909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.625893 (E_RNA) where: Base-Base interactions energy: -235.051 where: short stacking energy: -100.674 Base-Backbone interact. energy: 0.005 local terms energy: -107.580717 where: bonds (distance) C4'-P energy: -27.658 bonds (distance) P-C4' energy: -15.806 flat angles C4'-P-C4' energy: -27.252 flat angles P-C4'-P energy: -19.184 tors. eta vs tors. theta energy: -17.681 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: 4 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -391.754498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.754498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.789721 (E_RNA) where: Base-Base interactions energy: -254.740 where: short stacking energy: -115.085 Base-Backbone interact. energy: 0.182 local terms energy: -137.231785 where: bonds (distance) C4'-P energy: -25.480 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -29.662 flat angles P-C4'-P energy: -19.664 tors. eta vs tors. theta energy: -35.640 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -318.688712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.688712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.788330 (E_RNA) where: Base-Base interactions energy: -199.706 where: short stacking energy: -90.822 Base-Backbone interact. energy: -0.843 local terms energy: -118.239606 where: bonds (distance) C4'-P energy: -27.165 bonds (distance) P-C4' energy: -27.307 flat angles C4'-P-C4' energy: -24.789 flat angles P-C4'-P energy: -13.583 tors. eta vs tors. theta energy: -25.396 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -289.716098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.716098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.755301 (E_RNA) where: Base-Base interactions energy: -189.951 where: short stacking energy: -92.743 Base-Backbone interact. energy: -0.081 local terms energy: -99.723239 where: bonds (distance) C4'-P energy: -18.760 bonds (distance) P-C4' energy: -23.818 flat angles C4'-P-C4' energy: -16.588 flat angles P-C4'-P energy: -17.506 tors. eta vs tors. theta energy: -23.051 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -485.407426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.407426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.602722 (E_RNA) where: Base-Base interactions energy: -331.078 where: short stacking energy: -155.973 Base-Backbone interact. energy: -0.002 local terms energy: -154.522973 where: bonds (distance) C4'-P energy: -27.517 bonds (distance) P-C4' energy: -22.471 flat angles C4'-P-C4' energy: -32.831 flat angles P-C4'-P energy: -26.333 tors. eta vs tors. theta energy: -45.371 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: 1 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -481.852378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.852378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.919906 (E_RNA) where: Base-Base interactions energy: -331.078 where: short stacking energy: -152.948 Base-Backbone interact. energy: -0.019 local terms energy: -150.822625 where: bonds (distance) C4'-P energy: -27.457 bonds (distance) P-C4' energy: -28.533 flat angles C4'-P-C4' energy: -31.287 flat angles P-C4'-P energy: -19.715 tors. eta vs tors. theta energy: -43.830 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -470.090620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.090620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.360380 (E_RNA) where: Base-Base interactions energy: -329.334 where: short stacking energy: -148.324 Base-Backbone interact. energy: -0.644 local terms energy: -140.381865 where: bonds (distance) C4'-P energy: -22.668 bonds (distance) P-C4' energy: -20.453 flat angles C4'-P-C4' energy: -30.416 flat angles P-C4'-P energy: -21.376 tors. eta vs tors. theta energy: -45.468 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -460.003281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.003281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.009066 (E_RNA) where: Base-Base interactions energy: -313.185 where: short stacking energy: -139.553 Base-Backbone interact. energy: -0.064 local terms energy: -146.760219 where: bonds (distance) C4'-P energy: -25.554 bonds (distance) P-C4' energy: -27.215 flat angles C4'-P-C4' energy: -29.504 flat angles P-C4'-P energy: -21.203 tors. eta vs tors. theta energy: -43.284 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -422.495603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.495603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.579790 (E_RNA) where: Base-Base interactions energy: -295.747 where: short stacking energy: -126.539 Base-Backbone interact. energy: -0.831 local terms energy: -126.001743 where: bonds (distance) C4'-P energy: -15.920 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -29.149 flat angles P-C4'-P energy: -19.554 tors. eta vs tors. theta energy: -37.027 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: 6 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -405.309571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.309571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.404683 (E_RNA) where: Base-Base interactions energy: -267.230 where: short stacking energy: -126.501 Base-Backbone interact. energy: -0.040 local terms energy: -138.133993 where: bonds (distance) C4'-P energy: -17.775 bonds (distance) P-C4' energy: -28.658 flat angles C4'-P-C4' energy: -28.007 flat angles P-C4'-P energy: -24.671 tors. eta vs tors. theta energy: -39.023 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: 2 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -320.039765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.039765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.081174 (E_RNA) where: Base-Base interactions energy: -210.109 where: short stacking energy: -103.153 Base-Backbone interact. energy: -0.497 local terms energy: -109.474640 where: bonds (distance) C4'-P energy: -17.100 bonds (distance) P-C4' energy: -22.271 flat angles C4'-P-C4' energy: -26.950 flat angles P-C4'-P energy: -20.929 tors. eta vs tors. theta energy: -22.225 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: 337 Temperature: 1.250000 Total energy: -336.262762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.262762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.334504 (E_RNA) where: Base-Base interactions energy: -223.701 where: short stacking energy: -95.183 Base-Backbone interact. energy: 0.600 local terms energy: -113.233029 where: bonds (distance) C4'-P energy: -16.591 bonds (distance) P-C4' energy: -28.959 flat angles C4'-P-C4' energy: -26.562 flat angles P-C4'-P energy: -15.618 tors. eta vs tors. theta energy: -25.504 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: 337 Temperature: 1.300000 Total energy: -345.086291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.086291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.153799 (E_RNA) where: Base-Base interactions energy: -220.866 where: short stacking energy: -78.635 Base-Backbone interact. energy: -0.032 local terms energy: -124.255440 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -29.121 flat angles C4'-P-C4' energy: -28.297 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -22.480 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: 337 Temperature: 1.350000 Total energy: -286.293051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.293051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.130829 (E_RNA) where: Base-Base interactions energy: -190.729 where: short stacking energy: -87.635 Base-Backbone interact. energy: -0.357 local terms energy: -96.044338 where: bonds (distance) C4'-P energy: -15.366 bonds (distance) P-C4' energy: -25.249 flat angles C4'-P-C4' energy: -24.726 flat angles P-C4'-P energy: -14.266 tors. eta vs tors. theta energy: -16.437 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: 1, replica: 5 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -493.201755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.201755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.234788 (E_RNA) where: Base-Base interactions energy: -338.522 where: short stacking energy: -162.341 Base-Backbone interact. energy: 1.439 local terms energy: -156.151410 where: bonds (distance) C4'-P energy: -25.052 bonds (distance) P-C4' energy: -25.563 flat angles C4'-P-C4' energy: -31.297 flat angles P-C4'-P energy: -26.336 tors. eta vs tors. theta energy: -47.903 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -484.337431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.337431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.455470 (E_RNA) where: Base-Base interactions energy: -337.316 where: short stacking energy: -152.161 Base-Backbone interact. energy: -0.003 local terms energy: -147.136628 where: bonds (distance) C4'-P energy: -30.767 bonds (distance) P-C4' energy: -20.926 flat angles C4'-P-C4' energy: -29.781 flat angles P-C4'-P energy: -22.189 tors. eta vs tors. theta energy: -43.473 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: 7 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -472.298272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.298272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.391633 (E_RNA) where: Base-Base interactions energy: -320.271 where: short stacking energy: -148.621 Base-Backbone interact. energy: -0.346 local terms energy: -151.775164 where: bonds (distance) C4'-P energy: -28.006 bonds (distance) P-C4' energy: -29.405 flat angles C4'-P-C4' energy: -29.017 flat angles P-C4'-P energy: -23.344 tors. eta vs tors. theta energy: -42.004 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -467.287260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.287260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.358000 (E_RNA) where: Base-Base interactions energy: -319.396 where: short stacking energy: -144.080 Base-Backbone interact. energy: -0.005 local terms energy: -147.957180 where: bonds (distance) C4'-P energy: -21.090 bonds (distance) P-C4' energy: -31.332 flat angles C4'-P-C4' energy: -28.628 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: -44.641 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: 338 Temperature: 1.100000 Total energy: -454.898845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.898845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.079947 (E_RNA) where: Base-Base interactions energy: -314.372 where: short stacking energy: -150.811 Base-Backbone interact. energy: -0.096 local terms energy: -140.612065 where: bonds (distance) C4'-P energy: -24.411 bonds (distance) P-C4' energy: -27.188 flat angles C4'-P-C4' energy: -27.946 flat angles P-C4'-P energy: -18.199 tors. eta vs tors. theta energy: -42.867 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: 3 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -425.203621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.203621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.293049 (E_RNA) where: Base-Base interactions energy: -288.606 where: short stacking energy: -140.110 Base-Backbone interact. energy: -0.319 local terms energy: -136.368456 where: bonds (distance) C4'-P energy: -24.294 bonds (distance) P-C4' energy: -23.841 flat angles C4'-P-C4' energy: -28.453 flat angles P-C4'-P energy: -19.874 tors. eta vs tors. theta energy: -39.907 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: 7, replica: 8 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -332.391378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.391378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.609519 (E_RNA) where: Base-Base interactions energy: -218.510 where: short stacking energy: -99.498 Base-Backbone interact. energy: -1.028 local terms energy: -113.071094 where: bonds (distance) C4'-P energy: -24.582 bonds (distance) P-C4' energy: -25.927 flat angles C4'-P-C4' energy: -22.715 flat angles P-C4'-P energy: -15.433 tors. eta vs tors. theta energy: -24.414 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: 2 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -339.473379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.473379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.473379 (E_RNA) where: Base-Base interactions energy: -223.524 where: short stacking energy: -110.866 Base-Backbone interact. energy: 0.595 local terms energy: -116.543871 where: bonds (distance) C4'-P energy: -20.709 bonds (distance) P-C4' energy: -24.429 flat angles C4'-P-C4' energy: -24.184 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -27.341 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -298.753629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.753629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.863284 (E_RNA) where: Base-Base interactions energy: -192.996 where: short stacking energy: -84.283 Base-Backbone interact. energy: -0.965 local terms energy: -104.902247 where: bonds (distance) C4'-P energy: -27.926 bonds (distance) P-C4' energy: -25.415 flat angles C4'-P-C4' energy: -16.517 flat angles P-C4'-P energy: -17.333 tors. eta vs tors. theta energy: -17.711 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: 9 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -301.863098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.863098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.050117 (E_RNA) where: Base-Base interactions energy: -194.958 where: short stacking energy: -87.068 Base-Backbone interact. energy: -0.116 local terms energy: -106.975591 where: bonds (distance) C4'-P energy: -26.883 bonds (distance) P-C4' energy: -20.491 flat angles C4'-P-C4' energy: -21.413 flat angles P-C4'-P energy: -15.046 tors. eta vs tors. theta energy: -23.142 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: 5 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -494.043034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.043034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.098422 (E_RNA) where: Base-Base interactions energy: -336.596 where: short stacking energy: -152.009 Base-Backbone interact. energy: -0.084 local terms energy: -157.418237 where: bonds (distance) C4'-P energy: -27.149 bonds (distance) P-C4' energy: -31.528 flat angles C4'-P-C4' energy: -31.910 flat angles P-C4'-P energy: -21.334 tors. eta vs tors. theta energy: -45.497 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -489.779590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.779590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.818701 (E_RNA) where: Base-Base interactions energy: -330.886 where: short stacking energy: -151.439 Base-Backbone interact. energy: -2.087 local terms energy: -156.846279 where: bonds (distance) C4'-P energy: -29.208 bonds (distance) P-C4' energy: -29.115 flat angles C4'-P-C4' energy: -29.608 flat angles P-C4'-P energy: -27.399 tors. eta vs tors. theta energy: -41.517 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: 1 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -463.150796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.150796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.235155 (E_RNA) where: Base-Base interactions energy: -315.019 where: short stacking energy: -143.073 Base-Backbone interact. energy: 1.139 local terms energy: -149.355276 where: bonds (distance) C4'-P energy: -28.721 bonds (distance) P-C4' energy: -25.713 flat angles C4'-P-C4' energy: -31.346 flat angles P-C4'-P energy: -19.598 tors. eta vs tors. theta energy: -43.978 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: 339 Temperature: 1.050000 Total energy: -472.160380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.160380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.449386 (E_RNA) where: Base-Base interactions energy: -320.226 where: short stacking energy: -149.716 Base-Backbone interact. energy: -0.739 local terms energy: -151.485115 where: bonds (distance) C4'-P energy: -26.246 bonds (distance) P-C4' energy: -27.186 flat angles C4'-P-C4' energy: -30.186 flat angles P-C4'-P energy: -21.643 tors. eta vs tors. theta energy: -46.224 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: 6 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -453.159173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.159173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.170944 (E_RNA) where: Base-Base interactions energy: -314.857 where: short stacking energy: -139.734 Base-Backbone interact. energy: -0.427 local terms energy: -137.887181 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -28.649 flat angles C4'-P-C4' energy: -26.395 flat angles P-C4'-P energy: -19.528 tors. eta vs tors. theta energy: -42.015 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -397.072981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.072981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.295386 (E_RNA) where: Base-Base interactions energy: -265.693 where: short stacking energy: -128.552 Base-Backbone interact. energy: -0.704 local terms energy: -130.898541 where: bonds (distance) C4'-P energy: -26.320 bonds (distance) P-C4' energy: -24.112 flat angles C4'-P-C4' energy: -24.873 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: -34.161 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: 339 Temperature: 1.200000 Total energy: -360.747426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.747426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.840444 (E_RNA) where: Base-Base interactions energy: -239.089 where: short stacking energy: -113.579 Base-Backbone interact. energy: -0.231 local terms energy: -121.521157 where: bonds (distance) C4'-P energy: -22.387 bonds (distance) P-C4' energy: -21.062 flat angles C4'-P-C4' energy: -27.241 flat angles P-C4'-P energy: -17.516 tors. eta vs tors. theta energy: -33.314 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: 4 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -328.569052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.569052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.602004 (E_RNA) where: Base-Base interactions energy: -209.247 where: short stacking energy: -87.464 Base-Backbone interact. energy: 0.038 local terms energy: -119.392663 where: bonds (distance) C4'-P energy: -20.772 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -24.162 flat angles P-C4'-P energy: -20.388 tors. eta vs tors. theta energy: -24.376 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -336.420588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.420588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.538952 (E_RNA) where: Base-Base interactions energy: -219.340 where: short stacking energy: -97.583 Base-Backbone interact. energy: -0.178 local terms energy: -117.020897 where: bonds (distance) C4'-P energy: -20.722 bonds (distance) P-C4' energy: -22.960 flat angles C4'-P-C4' energy: -26.490 flat angles P-C4'-P energy: -18.243 tors. eta vs tors. theta energy: -28.606 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: 9 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -305.460277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.460277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.689159 (E_RNA) where: Base-Base interactions energy: -200.370 where: short stacking energy: -87.319 Base-Backbone interact. energy: -0.032 local terms energy: -105.286835 where: bonds (distance) C4'-P energy: -17.656 bonds (distance) P-C4' energy: -21.709 flat angles C4'-P-C4' energy: -28.123 flat angles P-C4'-P energy: -16.673 tors. eta vs tors. theta energy: -21.126 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -491.374796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.374796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.407595 (E_RNA) where: Base-Base interactions energy: -337.198 where: short stacking energy: -154.316 Base-Backbone interact. energy: -0.096 local terms energy: -154.113764 where: bonds (distance) C4'-P energy: -32.207 bonds (distance) P-C4' energy: -27.067 flat angles C4'-P-C4' energy: -32.835 flat angles P-C4'-P energy: -14.235 tors. eta vs tors. theta energy: -47.771 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -486.098376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.098376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.179781 (E_RNA) where: Base-Base interactions energy: -334.156 where: short stacking energy: -157.243 Base-Backbone interact. energy: -0.002 local terms energy: -152.021275 where: bonds (distance) C4'-P energy: -24.019 bonds (distance) P-C4' energy: -26.214 flat angles C4'-P-C4' energy: -34.503 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -45.664 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: 340 Temperature: 1.000000 Total energy: -480.037115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.037115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.076695 (E_RNA) where: Base-Base interactions energy: -332.755 where: short stacking energy: -150.928 Base-Backbone interact. energy: -0.036 local terms energy: -147.285817 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -27.613 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -21.105 tors. eta vs tors. theta energy: -45.722 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: 340 Temperature: 1.050000 Total energy: -466.354594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.354594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.354594 (E_RNA) where: Base-Base interactions energy: -325.409 where: short stacking energy: -146.724 Base-Backbone interact. energy: -0.046 local terms energy: -140.899049 where: bonds (distance) C4'-P energy: -17.539 bonds (distance) P-C4' energy: -28.748 flat angles C4'-P-C4' energy: -28.619 flat angles P-C4'-P energy: -23.540 tors. eta vs tors. theta energy: -42.452 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -456.833758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.833758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.833779 (E_RNA) where: Base-Base interactions energy: -316.553 where: short stacking energy: -143.661 Base-Backbone interact. energy: -0.172 local terms energy: -140.109051 where: bonds (distance) C4'-P energy: -18.978 bonds (distance) P-C4' energy: -29.028 flat angles C4'-P-C4' energy: -25.521 flat angles P-C4'-P energy: -21.173 tors. eta vs tors. theta energy: -45.409 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: 6, replica: 3 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -436.905140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.905140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.906852 (E_RNA) where: Base-Base interactions energy: -309.137 where: short stacking energy: -134.855 Base-Backbone interact. energy: -0.068 local terms energy: -127.701910 where: bonds (distance) C4'-P energy: -15.822 bonds (distance) P-C4' energy: -20.376 flat angles C4'-P-C4' energy: -27.036 flat angles P-C4'-P energy: -23.281 tors. eta vs tors. theta energy: -41.187 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: 340 Temperature: 1.200000 Total energy: -347.364663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.364663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.385505 (E_RNA) where: Base-Base interactions energy: -226.276 where: short stacking energy: -99.068 Base-Backbone interact. energy: -1.275 local terms energy: -119.834535 where: bonds (distance) C4'-P energy: -21.684 bonds (distance) P-C4' energy: -26.489 flat angles C4'-P-C4' energy: -30.039 flat angles P-C4'-P energy: -19.982 tors. eta vs tors. theta energy: -21.640 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -290.935548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.935548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.102696 (E_RNA) where: Base-Base interactions energy: -187.596 where: short stacking energy: -74.177 Base-Backbone interact. energy: -0.760 local terms energy: -102.747314 where: bonds (distance) C4'-P energy: -24.543 bonds (distance) P-C4' energy: -29.013 flat angles C4'-P-C4' energy: -22.650 flat angles P-C4'-P energy: -15.887 tors. eta vs tors. theta energy: -10.653 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: 2 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -318.055937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.055937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.122069 (E_RNA) where: Base-Base interactions energy: -213.280 where: short stacking energy: -97.321 Base-Backbone interact. energy: -0.180 local terms energy: -104.662356 where: bonds (distance) C4'-P energy: -21.700 bonds (distance) P-C4' energy: -23.859 flat angles C4'-P-C4' energy: -19.630 flat angles P-C4'-P energy: -18.528 tors. eta vs tors. theta energy: -20.946 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -309.506095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.506095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.641016 (E_RNA) where: Base-Base interactions energy: -209.969 where: short stacking energy: -94.372 Base-Backbone interact. energy: 1.244 local terms energy: -100.916343 where: bonds (distance) C4'-P energy: -20.065 bonds (distance) P-C4' energy: -22.398 flat angles C4'-P-C4' energy: -24.181 flat angles P-C4'-P energy: -9.584 tors. eta vs tors. theta energy: -24.689 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: 5 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -487.555056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.555056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.565607 (E_RNA) where: Base-Base interactions energy: -340.690 where: short stacking energy: -154.213 Base-Backbone interact. energy: -0.156 local terms energy: -146.719835 where: bonds (distance) C4'-P energy: -30.970 bonds (distance) P-C4' energy: -22.574 flat angles C4'-P-C4' energy: -27.715 flat angles P-C4'-P energy: -21.963 tors. eta vs tors. theta energy: -43.498 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: 7 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -485.569907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.569907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.627555 (E_RNA) where: Base-Base interactions energy: -337.552 where: short stacking energy: -150.591 Base-Backbone interact. energy: -0.002 local terms energy: -148.073768 where: bonds (distance) C4'-P energy: -27.910 bonds (distance) P-C4' energy: -27.711 flat angles C4'-P-C4' energy: -27.131 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -46.165 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -479.729677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.729677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.912844 (E_RNA) where: Base-Base interactions energy: -325.664 where: short stacking energy: -140.111 Base-Backbone interact. energy: 0.224 local terms energy: -154.472324 where: bonds (distance) C4'-P energy: -28.389 bonds (distance) P-C4' energy: -30.579 flat angles C4'-P-C4' energy: -28.916 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -43.729 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -474.322740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.322740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.332087 (E_RNA) where: Base-Base interactions energy: -328.448 where: short stacking energy: -147.638 Base-Backbone interact. energy: -0.157 local terms energy: -145.727962 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -26.406 flat angles C4'-P-C4' energy: -28.607 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: -45.157 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -467.730639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.730639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.730639 (E_RNA) where: Base-Base interactions energy: -325.759 where: short stacking energy: -150.968 Base-Backbone interact. energy: -0.063 local terms energy: -141.908365 where: bonds (distance) C4'-P energy: -28.509 bonds (distance) P-C4' energy: -7.701 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -24.945 tors. eta vs tors. theta energy: -49.007 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -434.900578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.900578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.084405 (E_RNA) where: Base-Base interactions energy: -293.119 where: short stacking energy: -127.128 Base-Backbone interact. energy: -1.375 local terms energy: -140.590595 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -29.084 flat angles C4'-P-C4' energy: -29.179 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -35.989 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: 4 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -330.148180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.148180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.149107 (E_RNA) where: Base-Base interactions energy: -221.789 where: short stacking energy: -97.939 Base-Backbone interact. energy: -0.346 local terms energy: -108.014247 where: bonds (distance) C4'-P energy: -20.446 bonds (distance) P-C4' energy: -17.631 flat angles C4'-P-C4' energy: -29.472 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -20.987 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -295.737954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.737954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.831297 (E_RNA) where: Base-Base interactions energy: -196.528 where: short stacking energy: -86.583 Base-Backbone interact. energy: -0.022 local terms energy: -99.281533 where: bonds (distance) C4'-P energy: -22.345 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -22.548 flat angles P-C4'-P energy: -13.436 tors. eta vs tors. theta energy: -14.184 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: 2 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -321.803955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.803955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.803955 (E_RNA) where: Base-Base interactions energy: -219.783 where: short stacking energy: -91.797 Base-Backbone interact. energy: 3.856 local terms energy: -105.876988 where: bonds (distance) C4'-P energy: -23.553 bonds (distance) P-C4' energy: -20.144 flat angles C4'-P-C4' energy: -32.893 flat angles P-C4'-P energy: -13.278 tors. eta vs tors. theta energy: -16.009 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -270.476420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.476420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.701809 (E_RNA) where: Base-Base interactions energy: -171.739 where: short stacking energy: -77.794 Base-Backbone interact. energy: -1.050 local terms energy: -97.913166 where: bonds (distance) C4'-P energy: -25.479 bonds (distance) P-C4' energy: -22.494 flat angles C4'-P-C4' energy: -23.587 flat angles P-C4'-P energy: -11.952 tors. eta vs tors. theta energy: -14.401 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -485.896523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.896523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.923462 (E_RNA) where: Base-Base interactions energy: -337.376 where: short stacking energy: -160.812 Base-Backbone interact. energy: -0.651 local terms energy: -147.896764 where: bonds (distance) C4'-P energy: -24.875 bonds (distance) P-C4' energy: -22.879 flat angles C4'-P-C4' energy: -33.813 flat angles P-C4'-P energy: -21.745 tors. eta vs tors. theta energy: -44.586 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: 342 Temperature: 0.950000 Total energy: -481.666256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.666256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.718077 (E_RNA) where: Base-Base interactions energy: -332.429 where: short stacking energy: -151.098 Base-Backbone interact. energy: -0.015 local terms energy: -149.273567 where: bonds (distance) C4'-P energy: -23.486 bonds (distance) P-C4' energy: -25.895 flat angles C4'-P-C4' energy: -33.096 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: -42.892 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: 10 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -477.590630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.590630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.622298 (E_RNA) where: Base-Base interactions energy: -329.488 where: short stacking energy: -146.815 Base-Backbone interact. energy: -0.238 local terms energy: -147.896866 where: bonds (distance) C4'-P energy: -22.301 bonds (distance) P-C4' energy: -28.890 flat angles C4'-P-C4' energy: -31.929 flat angles P-C4'-P energy: -19.614 tors. eta vs tors. theta energy: -45.164 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: 342 Temperature: 1.050000 Total energy: -459.664213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.664213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.965368 (E_RNA) where: Base-Base interactions energy: -316.541 where: short stacking energy: -140.058 Base-Backbone interact. energy: -0.041 local terms energy: -143.383379 where: bonds (distance) C4'-P energy: -27.480 bonds (distance) P-C4' energy: -19.943 flat angles C4'-P-C4' energy: -34.224 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -40.299 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -404.209328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.209328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.226823 (E_RNA) where: Base-Base interactions energy: -267.471 where: short stacking energy: -125.613 Base-Backbone interact. energy: -0.258 local terms energy: -136.497532 where: bonds (distance) C4'-P energy: -26.096 bonds (distance) P-C4' energy: -27.098 flat angles C4'-P-C4' energy: -25.790 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -35.392 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -455.660968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.660968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.712159 (E_RNA) where: Base-Base interactions energy: -312.773 where: short stacking energy: -150.830 Base-Backbone interact. energy: -0.969 local terms energy: -141.970320 where: bonds (distance) C4'-P energy: -25.787 bonds (distance) P-C4' energy: -18.609 flat angles C4'-P-C4' energy: -32.441 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: -41.821 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: 8 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -300.955924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.955924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.127170 (E_RNA) where: Base-Base interactions energy: -186.966 where: short stacking energy: -89.086 Base-Backbone interact. energy: -0.315 local terms energy: -113.846294 where: bonds (distance) C4'-P energy: -26.663 bonds (distance) P-C4' energy: -23.605 flat angles C4'-P-C4' energy: -31.127 flat angles P-C4'-P energy: -16.938 tors. eta vs tors. theta energy: -15.513 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -301.349627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.349627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.421666 (E_RNA) where: Base-Base interactions energy: -203.427 where: short stacking energy: -86.212 Base-Backbone interact. energy: -1.146 local terms energy: -96.849041 where: bonds (distance) C4'-P energy: -24.605 bonds (distance) P-C4' energy: -16.035 flat angles C4'-P-C4' energy: -21.577 flat angles P-C4'-P energy: -16.925 tors. eta vs tors. theta energy: -17.707 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: 342 Temperature: 1.300000 Total energy: -305.734287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.734287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.023279 (E_RNA) where: Base-Base interactions energy: -204.733 where: short stacking energy: -94.083 Base-Backbone interact. energy: -0.041 local terms energy: -101.250025 where: bonds (distance) C4'-P energy: -19.485 bonds (distance) P-C4' energy: -21.431 flat angles C4'-P-C4' energy: -17.890 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -22.730 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -289.817592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.817592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.945954 (E_RNA) where: Base-Base interactions energy: -201.666 where: short stacking energy: -78.999 Base-Backbone interact. energy: 1.447 local terms energy: -89.727202 where: bonds (distance) C4'-P energy: -16.591 bonds (distance) P-C4' energy: -22.770 flat angles C4'-P-C4' energy: -23.957 flat angles P-C4'-P energy: -8.214 tors. eta vs tors. theta energy: -18.195 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -495.716416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.716416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.716416 (E_RNA) where: Base-Base interactions energy: -336.999 where: short stacking energy: -150.879 Base-Backbone interact. energy: -0.004 local terms energy: -158.713307 where: bonds (distance) C4'-P energy: -30.837 bonds (distance) P-C4' energy: -24.976 flat angles C4'-P-C4' energy: -33.076 flat angles P-C4'-P energy: -25.059 tors. eta vs tors. theta energy: -44.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -477.243968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.243968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.269614 (E_RNA) where: Base-Base interactions energy: -320.460 where: short stacking energy: -143.568 Base-Backbone interact. energy: 0.367 local terms energy: -157.176057 where: bonds (distance) C4'-P energy: -31.967 bonds (distance) P-C4' energy: -25.723 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -25.010 tors. eta vs tors. theta energy: -43.791 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: 343 Temperature: 1.000000 Total energy: -466.556571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.556571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.585927 (E_RNA) where: Base-Base interactions energy: -315.879 where: short stacking energy: -148.803 Base-Backbone interact. energy: -0.455 local terms energy: -150.252091 where: bonds (distance) C4'-P energy: -29.020 bonds (distance) P-C4' energy: -28.299 flat angles C4'-P-C4' energy: -27.179 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -43.302 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -434.891003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.891003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.891003 (E_RNA) where: Base-Base interactions energy: -289.571 where: short stacking energy: -134.408 Base-Backbone interact. energy: -0.077 local terms energy: -145.242495 where: bonds (distance) C4'-P energy: -27.317 bonds (distance) P-C4' energy: -22.953 flat angles C4'-P-C4' energy: -31.921 flat angles P-C4'-P energy: -22.887 tors. eta vs tors. theta energy: -40.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -425.104519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.104519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.583925 (E_RNA) where: Base-Base interactions energy: -286.331 where: short stacking energy: -128.346 Base-Backbone interact. energy: -0.102 local terms energy: -139.150918 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -21.236 flat angles C4'-P-C4' energy: -28.787 flat angles P-C4'-P energy: -25.051 tors. eta vs tors. theta energy: -38.893 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -441.703557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.703557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.001269 (E_RNA) where: Base-Base interactions energy: -304.775 where: short stacking energy: -134.187 Base-Backbone interact. energy: -0.059 local terms energy: -137.166977 where: bonds (distance) C4'-P energy: -25.418 bonds (distance) P-C4' energy: -25.472 flat angles C4'-P-C4' energy: -27.839 flat angles P-C4'-P energy: -18.977 tors. eta vs tors. theta energy: -39.461 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: 8 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -311.396064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.396064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.723058 (E_RNA) where: Base-Base interactions energy: -194.145 where: short stacking energy: -83.875 Base-Backbone interact. energy: -1.037 local terms energy: -116.541231 where: bonds (distance) C4'-P energy: -26.751 bonds (distance) P-C4' energy: -27.550 flat angles C4'-P-C4' energy: -26.949 flat angles P-C4'-P energy: -16.649 tors. eta vs tors. theta energy: -18.643 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -295.361915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.361915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.533149 (E_RNA) where: Base-Base interactions energy: -192.747 where: short stacking energy: -89.584 Base-Backbone interact. energy: -0.504 local terms energy: -102.282629 where: bonds (distance) C4'-P energy: -23.571 bonds (distance) P-C4' energy: -22.053 flat angles C4'-P-C4' energy: -22.243 flat angles P-C4'-P energy: -17.116 tors. eta vs tors. theta energy: -17.299 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -353.971417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.971417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.124701 (E_RNA) where: Base-Base interactions energy: -243.513 where: short stacking energy: -112.871 Base-Backbone interact. energy: 1.339 local terms energy: -111.950725 where: bonds (distance) C4'-P energy: -18.706 bonds (distance) P-C4' energy: -23.155 flat angles C4'-P-C4' energy: -23.261 flat angles P-C4'-P energy: -17.622 tors. eta vs tors. theta energy: -29.207 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -268.760789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.760789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.793158 (E_RNA) where: Base-Base interactions energy: -174.641 where: short stacking energy: -82.051 Base-Backbone interact. energy: -0.202 local terms energy: -93.949831 where: bonds (distance) C4'-P energy: -19.241 bonds (distance) P-C4' energy: -19.650 flat angles C4'-P-C4' energy: -22.994 flat angles P-C4'-P energy: -20.580 tors. eta vs tors. theta energy: -11.484 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: 7 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -488.760843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.760843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.805325 (E_RNA) where: Base-Base interactions energy: -330.677 where: short stacking energy: -150.677 Base-Backbone interact. energy: 0.264 local terms energy: -158.392663 where: bonds (distance) C4'-P energy: -29.922 bonds (distance) P-C4' energy: -28.494 flat angles C4'-P-C4' energy: -34.956 flat angles P-C4'-P energy: -20.044 tors. eta vs tors. theta energy: -44.976 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -482.319478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.319478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.326013 (E_RNA) where: Base-Base interactions energy: -332.448 where: short stacking energy: -158.506 Base-Backbone interact. energy: -0.177 local terms energy: -149.701503 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -23.469 flat angles C4'-P-C4' energy: -33.290 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -46.809 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: 5 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -475.967691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.967691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.080991 (E_RNA) where: Base-Base interactions energy: -326.375 where: short stacking energy: -147.294 Base-Backbone interact. energy: -0.462 local terms energy: -149.243990 where: bonds (distance) C4'-P energy: -28.402 bonds (distance) P-C4' energy: -28.338 flat angles C4'-P-C4' energy: -27.355 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -43.660 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: 3 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -420.091184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.091184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.157345 (E_RNA) where: Base-Base interactions energy: -285.413 where: short stacking energy: -125.485 Base-Backbone interact. energy: -0.148 local terms energy: -134.596437 where: bonds (distance) C4'-P energy: -28.707 bonds (distance) P-C4' energy: -28.161 flat angles C4'-P-C4' energy: -28.284 flat angles P-C4'-P energy: -19.258 tors. eta vs tors. theta energy: -30.185 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: 1 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -425.204432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.204432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.300072 (E_RNA) where: Base-Base interactions energy: -294.932 where: short stacking energy: -139.616 Base-Backbone interact. energy: -0.097 local terms energy: -130.270573 where: bonds (distance) C4'-P energy: -26.824 bonds (distance) P-C4' energy: -27.775 flat angles C4'-P-C4' energy: -23.733 flat angles P-C4'-P energy: -14.181 tors. eta vs tors. theta energy: -37.756 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: 344 Temperature: 1.150000 Total energy: -397.372382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.372382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.372382 (E_RNA) where: Base-Base interactions energy: -269.020 where: short stacking energy: -122.911 Base-Backbone interact. energy: -1.081 local terms energy: -127.271122 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -24.703 flat angles C4'-P-C4' energy: -28.897 flat angles P-C4'-P energy: -17.999 tors. eta vs tors. theta energy: -31.747 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: 7, replica: 8 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -330.843633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.843633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.886257 (E_RNA) where: Base-Base interactions energy: -225.046 where: short stacking energy: -101.536 Base-Backbone interact. energy: -0.925 local terms energy: -104.915329 where: bonds (distance) C4'-P energy: -16.354 bonds (distance) P-C4' energy: -21.120 flat angles C4'-P-C4' energy: -28.316 flat angles P-C4'-P energy: -15.900 tors. eta vs tors. theta energy: -23.225 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -337.143402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.143402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.223225 (E_RNA) where: Base-Base interactions energy: -218.218 where: short stacking energy: -106.802 Base-Backbone interact. energy: -0.327 local terms energy: -118.677804 where: bonds (distance) C4'-P energy: -17.663 bonds (distance) P-C4' energy: -23.181 flat angles C4'-P-C4' energy: -27.993 flat angles P-C4'-P energy: -19.960 tors. eta vs tors. theta energy: -29.881 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: 344 Temperature: 1.300000 Total energy: -323.605533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.605533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.675603 (E_RNA) where: Base-Base interactions energy: -220.765 where: short stacking energy: -98.937 Base-Backbone interact. energy: -0.632 local terms energy: -102.278333 where: bonds (distance) C4'-P energy: -26.818 bonds (distance) P-C4' energy: -22.431 flat angles C4'-P-C4' energy: -26.165 flat angles P-C4'-P energy: -6.238 tors. eta vs tors. theta energy: -20.627 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -270.046096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.046096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.053129 (E_RNA) where: Base-Base interactions energy: -166.993 where: short stacking energy: -66.087 Base-Backbone interact. energy: -0.641 local terms energy: -102.419717 where: bonds (distance) C4'-P energy: -26.423 bonds (distance) P-C4' energy: -22.659 flat angles C4'-P-C4' energy: -21.699 flat angles P-C4'-P energy: -18.122 tors. eta vs tors. theta energy: -13.517 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: 7 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -488.767993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.767993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.911699 (E_RNA) where: Base-Base interactions energy: -338.459 where: short stacking energy: -158.156 Base-Backbone interact. energy: -0.057 local terms energy: -150.395572 where: bonds (distance) C4'-P energy: -25.549 bonds (distance) P-C4' energy: -29.848 flat angles C4'-P-C4' energy: -31.495 flat angles P-C4'-P energy: -17.960 tors. eta vs tors. theta energy: -45.544 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -479.847429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.847429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.928295 (E_RNA) where: Base-Base interactions energy: -322.949 where: short stacking energy: -146.988 Base-Backbone interact. energy: -0.159 local terms energy: -156.820648 where: bonds (distance) C4'-P energy: -25.971 bonds (distance) P-C4' energy: -28.939 flat angles C4'-P-C4' energy: -32.506 flat angles P-C4'-P energy: -24.618 tors. eta vs tors. theta energy: -44.786 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: 5 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -462.422403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.422403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.458743 (E_RNA) where: Base-Base interactions energy: -320.602 where: short stacking energy: -140.104 Base-Backbone interact. energy: -0.622 local terms energy: -141.234718 where: bonds (distance) C4'-P energy: -26.792 bonds (distance) P-C4' energy: -29.624 flat angles C4'-P-C4' energy: -24.732 flat angles P-C4'-P energy: -19.291 tors. eta vs tors. theta energy: -40.796 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -447.653874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.653874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.736633 (E_RNA) where: Base-Base interactions energy: -304.616 where: short stacking energy: -142.004 Base-Backbone interact. energy: -0.307 local terms energy: -142.813984 where: bonds (distance) C4'-P energy: -20.606 bonds (distance) P-C4' energy: -31.133 flat angles C4'-P-C4' energy: -30.296 flat angles P-C4'-P energy: -20.007 tors. eta vs tors. theta energy: -40.772 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: 3 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -444.101702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.101702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.228332 (E_RNA) where: Base-Base interactions energy: -303.960 where: short stacking energy: -140.114 Base-Backbone interact. energy: -0.498 local terms energy: -139.770104 where: bonds (distance) C4'-P energy: -20.937 bonds (distance) P-C4' energy: -27.950 flat angles C4'-P-C4' energy: -30.120 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -38.055 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: 6 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -422.081262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.081262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.150743 (E_RNA) where: Base-Base interactions energy: -283.529 where: short stacking energy: -121.967 Base-Backbone interact. energy: -0.096 local terms energy: -138.525793 where: bonds (distance) C4'-P energy: -20.658 bonds (distance) P-C4' energy: -28.052 flat angles C4'-P-C4' energy: -30.048 flat angles P-C4'-P energy: -25.127 tors. eta vs tors. theta energy: -34.641 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -360.629239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.629239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.824275 (E_RNA) where: Base-Base interactions energy: -242.048 where: short stacking energy: -112.515 Base-Backbone interact. energy: -0.539 local terms energy: -118.236569 where: bonds (distance) C4'-P energy: -20.706 bonds (distance) P-C4' energy: -25.512 flat angles C4'-P-C4' energy: -30.956 flat angles P-C4'-P energy: -13.504 tors. eta vs tors. theta energy: -27.558 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -344.556559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.556559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.662632 (E_RNA) where: Base-Base interactions energy: -228.629 where: short stacking energy: -106.679 Base-Backbone interact. energy: 0.195 local terms energy: -116.228865 where: bonds (distance) C4'-P energy: -20.391 bonds (distance) P-C4' energy: -29.667 flat angles C4'-P-C4' energy: -24.071 flat angles P-C4'-P energy: -17.120 tors. eta vs tors. theta energy: -24.979 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -328.332188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.332188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.355883 (E_RNA) where: Base-Base interactions energy: -227.571 where: short stacking energy: -101.791 Base-Backbone interact. energy: 1.634 local terms energy: -102.418970 where: bonds (distance) C4'-P energy: -20.127 bonds (distance) P-C4' energy: -24.246 flat angles C4'-P-C4' energy: -23.253 flat angles P-C4'-P energy: -12.417 tors. eta vs tors. theta energy: -22.376 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -288.410776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.410776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.106565 (E_RNA) where: Base-Base interactions energy: -171.404 where: short stacking energy: -81.672 Base-Backbone interact. energy: 0.128 local terms energy: -117.830163 where: bonds (distance) C4'-P energy: -26.950 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -26.179 flat angles P-C4'-P energy: -18.547 tors. eta vs tors. theta energy: -21.241 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -492.968833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.968833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.970330 (E_RNA) where: Base-Base interactions energy: -339.911 where: short stacking energy: -147.464 Base-Backbone interact. energy: -0.013 local terms energy: -153.045962 where: bonds (distance) C4'-P energy: -28.457 bonds (distance) P-C4' energy: -26.242 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -46.098 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -480.915016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.915016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.970384 (E_RNA) where: Base-Base interactions energy: -324.717 where: short stacking energy: -153.398 Base-Backbone interact. energy: -1.805 local terms energy: -154.448425 where: bonds (distance) C4'-P energy: -30.738 bonds (distance) P-C4' energy: -23.525 flat angles C4'-P-C4' energy: -30.876 flat angles P-C4'-P energy: -23.665 tors. eta vs tors. theta energy: -45.644 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: 346 Temperature: 1.000000 Total energy: -482.978217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.978217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.213264 (E_RNA) where: Base-Base interactions energy: -326.709 where: short stacking energy: -153.902 Base-Backbone interact. energy: -0.019 local terms energy: -156.485233 where: bonds (distance) C4'-P energy: -24.693 bonds (distance) P-C4' energy: -30.713 flat angles C4'-P-C4' energy: -32.091 flat angles P-C4'-P energy: -22.021 tors. eta vs tors. theta energy: -46.967 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: 5 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -467.280677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.280677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.481783 (E_RNA) where: Base-Base interactions energy: -319.299 where: short stacking energy: -149.071 Base-Backbone interact. energy: -0.121 local terms energy: -148.061589 where: bonds (distance) C4'-P energy: -28.813 bonds (distance) P-C4' energy: -31.042 flat angles C4'-P-C4' energy: -26.222 flat angles P-C4'-P energy: -18.513 tors. eta vs tors. theta energy: -43.472 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: 3 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -443.384687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.384687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.431996 (E_RNA) where: Base-Base interactions energy: -305.168 where: short stacking energy: -133.290 Base-Backbone interact. energy: -0.366 local terms energy: -137.897580 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -25.284 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -17.878 tors. eta vs tors. theta energy: -42.584 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: 346 Temperature: 1.150000 Total energy: -399.484242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.484242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.648473 (E_RNA) where: Base-Base interactions energy: -270.445 where: short stacking energy: -130.196 Base-Backbone interact. energy: -1.139 local terms energy: -128.063645 where: bonds (distance) C4'-P energy: -21.311 bonds (distance) P-C4' energy: -24.362 flat angles C4'-P-C4' energy: -26.284 flat angles P-C4'-P energy: -19.361 tors. eta vs tors. theta energy: -36.746 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: 4 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -335.900180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.900180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.990727 (E_RNA) where: Base-Base interactions energy: -212.395 where: short stacking energy: -96.990 Base-Backbone interact. energy: -0.248 local terms energy: -123.347706 where: bonds (distance) C4'-P energy: -28.918 bonds (distance) P-C4' energy: -30.205 flat angles C4'-P-C4' energy: -25.725 flat angles P-C4'-P energy: -14.850 tors. eta vs tors. theta energy: -23.650 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: 8 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -310.922492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.922492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.953182 (E_RNA) where: Base-Base interactions energy: -195.290 where: short stacking energy: -87.861 Base-Backbone interact. energy: -0.116 local terms energy: -115.547455 where: bonds (distance) C4'-P energy: -23.878 bonds (distance) P-C4' energy: -23.702 flat angles C4'-P-C4' energy: -25.606 flat angles P-C4'-P energy: -16.910 tors. eta vs tors. theta energy: -25.452 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: 2 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -296.978157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.978157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.013837 (E_RNA) where: Base-Base interactions energy: -197.209 where: short stacking energy: -99.743 Base-Backbone interact. energy: -0.099 local terms energy: -99.706693 where: bonds (distance) C4'-P energy: -18.115 bonds (distance) P-C4' energy: -24.194 flat angles C4'-P-C4' energy: -19.794 flat angles P-C4'-P energy: -16.865 tors. eta vs tors. theta energy: -20.739 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -269.360957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.360957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.386803 (E_RNA) where: Base-Base interactions energy: -175.314 where: short stacking energy: -79.105 Base-Backbone interact. energy: 2.601 local terms energy: -96.673997 where: bonds (distance) C4'-P energy: -21.733 bonds (distance) P-C4' energy: -23.883 flat angles C4'-P-C4' energy: -23.019 flat angles P-C4'-P energy: -13.236 tors. eta vs tors. theta energy: -14.803 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: 7 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -490.975218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.975218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.980861 (E_RNA) where: Base-Base interactions energy: -343.434 where: short stacking energy: -159.418 Base-Backbone interact. energy: 0.086 local terms energy: -147.632781 where: bonds (distance) C4'-P energy: -22.793 bonds (distance) P-C4' energy: -26.011 flat angles C4'-P-C4' energy: -31.746 flat angles P-C4'-P energy: -22.390 tors. eta vs tors. theta energy: -44.693 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: 347 Temperature: 0.950000 Total energy: -483.998875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.998875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.998875 (E_RNA) where: Base-Base interactions energy: -331.611 where: short stacking energy: -158.633 Base-Backbone interact. energy: -0.610 local terms energy: -151.777461 where: bonds (distance) C4'-P energy: -27.952 bonds (distance) P-C4' energy: -27.209 flat angles C4'-P-C4' energy: -31.996 flat angles P-C4'-P energy: -19.896 tors. eta vs tors. theta energy: -44.724 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -478.053876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.053876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.131048 (E_RNA) where: Base-Base interactions energy: -330.029 where: short stacking energy: -157.062 Base-Backbone interact. energy: -0.031 local terms energy: -148.071307 where: bonds (distance) C4'-P energy: -24.154 bonds (distance) P-C4' energy: -27.926 flat angles C4'-P-C4' energy: -30.139 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -44.383 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -469.479952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.479952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.585449 (E_RNA) where: Base-Base interactions energy: -324.643 where: short stacking energy: -148.551 Base-Backbone interact. energy: -0.171 local terms energy: -144.771111 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -25.173 flat angles C4'-P-C4' energy: -29.528 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: -44.662 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -463.290113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.290113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.298673 (E_RNA) where: Base-Base interactions energy: -318.116 where: short stacking energy: -141.008 Base-Backbone interact. energy: -0.239 local terms energy: -144.944018 where: bonds (distance) C4'-P energy: -20.612 bonds (distance) P-C4' energy: -25.216 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -26.639 tors. eta vs tors. theta energy: -41.161 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: 347 Temperature: 1.150000 Total energy: -409.141303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.141303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.203220 (E_RNA) where: Base-Base interactions energy: -281.845 where: short stacking energy: -125.742 Base-Backbone interact. energy: 0.441 local terms energy: -127.798507 where: bonds (distance) C4'-P energy: -19.839 bonds (distance) P-C4' energy: -20.291 flat angles C4'-P-C4' energy: -28.978 flat angles P-C4'-P energy: -21.504 tors. eta vs tors. theta energy: -37.186 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -341.013130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.013130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.145800 (E_RNA) where: Base-Base interactions energy: -225.495 where: short stacking energy: -100.350 Base-Backbone interact. energy: -1.338 local terms energy: -114.312663 where: bonds (distance) C4'-P energy: -25.331 bonds (distance) P-C4' energy: -19.445 flat angles C4'-P-C4' energy: -26.376 flat angles P-C4'-P energy: -17.617 tors. eta vs tors. theta energy: -25.544 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -290.493522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.493522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.664705 (E_RNA) where: Base-Base interactions energy: -179.083 where: short stacking energy: -82.113 Base-Backbone interact. energy: -0.854 local terms energy: -110.727621 where: bonds (distance) C4'-P energy: -19.188 bonds (distance) P-C4' energy: -25.986 flat angles C4'-P-C4' energy: -29.469 flat angles P-C4'-P energy: -12.820 tors. eta vs tors. theta energy: -23.265 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -301.278520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.278520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.322315 (E_RNA) where: Base-Base interactions energy: -207.649 where: short stacking energy: -75.600 Base-Backbone interact. energy: -0.403 local terms energy: -93.270279 where: bonds (distance) C4'-P energy: -24.000 bonds (distance) P-C4' energy: -26.117 flat angles C4'-P-C4' energy: -13.408 flat angles P-C4'-P energy: -13.835 tors. eta vs tors. theta energy: -15.909 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: 9 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -278.417703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.417703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.477699 (E_RNA) where: Base-Base interactions energy: -184.718 where: short stacking energy: -77.606 Base-Backbone interact. energy: -0.322 local terms energy: -93.437177 where: bonds (distance) C4'-P energy: -23.276 bonds (distance) P-C4' energy: -27.774 flat angles C4'-P-C4' energy: -13.981 flat angles P-C4'-P energy: -13.514 tors. eta vs tors. theta energy: -14.892 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -483.814113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.814113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.814113 (E_RNA) where: Base-Base interactions energy: -336.332 where: short stacking energy: -151.215 Base-Backbone interact. energy: -0.043 local terms energy: -147.438717 where: bonds (distance) C4'-P energy: -28.813 bonds (distance) P-C4' energy: -27.244 flat angles C4'-P-C4' energy: -28.279 flat angles P-C4'-P energy: -22.099 tors. eta vs tors. theta energy: -41.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -477.044310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.044310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.286340 (E_RNA) where: Base-Base interactions energy: -319.537 where: short stacking energy: -149.528 Base-Backbone interact. energy: -0.715 local terms energy: -157.035090 where: bonds (distance) C4'-P energy: -29.045 bonds (distance) P-C4' energy: -26.897 flat angles C4'-P-C4' energy: -31.291 flat angles P-C4'-P energy: -25.262 tors. eta vs tors. theta energy: -44.539 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: 3, replica: 3 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -472.914152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.914152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.933763 (E_RNA) where: Base-Base interactions energy: -326.331 where: short stacking energy: -149.605 Base-Backbone interact. energy: -0.006 local terms energy: -146.596415 where: bonds (distance) C4'-P energy: -20.545 bonds (distance) P-C4' energy: -27.213 flat angles C4'-P-C4' energy: -32.500 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -42.979 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -470.784964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.784964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.885807 (E_RNA) where: Base-Base interactions energy: -325.082 where: short stacking energy: -149.205 Base-Backbone interact. energy: -0.003 local terms energy: -145.800810 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -22.231 flat angles C4'-P-C4' energy: -31.445 flat angles P-C4'-P energy: -19.760 tors. eta vs tors. theta energy: -44.263 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: 5 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -451.723478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.723478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.772967 (E_RNA) where: Base-Base interactions energy: -308.039 where: short stacking energy: -143.452 Base-Backbone interact. energy: -0.373 local terms energy: -143.361503 where: bonds (distance) C4'-P energy: -22.102 bonds (distance) P-C4' energy: -25.686 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -21.727 tors. eta vs tors. theta energy: -42.746 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -407.282351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.282351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.378091 (E_RNA) where: Base-Base interactions energy: -272.439 where: short stacking energy: -126.120 Base-Backbone interact. energy: -0.391 local terms energy: -134.547461 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -21.062 flat angles C4'-P-C4' energy: -29.250 flat angles P-C4'-P energy: -24.181 tors. eta vs tors. theta energy: -36.955 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -336.425844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.425844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.636093 (E_RNA) where: Base-Base interactions energy: -232.941 where: short stacking energy: -99.334 Base-Backbone interact. energy: 1.393 local terms energy: -105.087604 where: bonds (distance) C4'-P energy: -23.086 bonds (distance) P-C4' energy: -23.086 flat angles C4'-P-C4' energy: -24.672 flat angles P-C4'-P energy: -13.002 tors. eta vs tors. theta energy: -21.242 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: 2 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -350.851764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.851764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.851764 (E_RNA) where: Base-Base interactions energy: -240.634 where: short stacking energy: -103.982 Base-Backbone interact. energy: -0.918 local terms energy: -109.299454 where: bonds (distance) C4'-P energy: -24.660 bonds (distance) P-C4' energy: -17.341 flat angles C4'-P-C4' energy: -28.692 flat angles P-C4'-P energy: -14.064 tors. eta vs tors. theta energy: -24.543 Dist. restrs. and SS energy: -0.000 (S_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: 348 Temperature: 1.300000 Total energy: -286.402025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.402025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.529163 (E_RNA) where: Base-Base interactions energy: -182.027 where: short stacking energy: -81.766 Base-Backbone interact. energy: 0.419 local terms energy: -104.921095 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -30.137 flat angles C4'-P-C4' energy: -21.603 flat angles P-C4'-P energy: -20.638 tors. eta vs tors. theta energy: -8.486 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -293.334077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.334077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.400705 (E_RNA) where: Base-Base interactions energy: -198.005 where: short stacking energy: -89.844 Base-Backbone interact. energy: -1.072 local terms energy: -94.323319 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -21.369 flat angles C4'-P-C4' energy: -16.626 flat angles P-C4'-P energy: -14.032 tors. eta vs tors. theta energy: -20.280 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: 349 Temperature: 0.900000 Total energy: -478.739906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.739906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.853891 (E_RNA) where: Base-Base interactions energy: -323.349 where: short stacking energy: -136.743 Base-Backbone interact. energy: -0.027 local terms energy: -155.477294 where: bonds (distance) C4'-P energy: -26.614 bonds (distance) P-C4' energy: -28.959 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -26.953 tors. eta vs tors. theta energy: -43.209 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: 1 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -477.749951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.749951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.773393 (E_RNA) where: Base-Base interactions energy: -327.629 where: short stacking energy: -147.816 Base-Backbone interact. energy: -0.405 local terms energy: -149.739130 where: bonds (distance) C4'-P energy: -23.388 bonds (distance) P-C4' energy: -28.122 flat angles C4'-P-C4' energy: -31.592 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -44.282 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: 349 Temperature: 1.000000 Total energy: -474.092785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.092785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.092785 (E_RNA) where: Base-Base interactions energy: -323.355 where: short stacking energy: -152.621 Base-Backbone interact. energy: -0.281 local terms energy: -150.456287 where: bonds (distance) C4'-P energy: -21.981 bonds (distance) P-C4' energy: -32.564 flat angles C4'-P-C4' energy: -29.689 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -43.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -456.802907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.802907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.840888 (E_RNA) where: Base-Base interactions energy: -314.988 where: short stacking energy: -144.038 Base-Backbone interact. energy: -0.025 local terms energy: -141.828589 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -28.968 flat angles C4'-P-C4' energy: -24.512 flat angles P-C4'-P energy: -20.179 tors. eta vs tors. theta energy: -43.285 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: 10 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -445.473294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.473294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.513101 (E_RNA) where: Base-Base interactions energy: -301.717 where: short stacking energy: -134.408 Base-Backbone interact. energy: -0.488 local terms energy: -143.308023 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -30.337 flat angles C4'-P-C4' energy: -27.059 flat angles P-C4'-P energy: -21.091 tors. eta vs tors. theta energy: -40.263 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: 6 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -411.336894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.336894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.901152 (E_RNA) where: Base-Base interactions energy: -270.205 where: short stacking energy: -124.777 Base-Backbone interact. energy: -0.271 local terms energy: -141.424471 where: bonds (distance) C4'-P energy: -24.244 bonds (distance) P-C4' energy: -29.655 flat angles C4'-P-C4' energy: -31.620 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -34.442 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -331.497752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.497752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.689269 (E_RNA) where: Base-Base interactions energy: -208.273 where: short stacking energy: -91.539 Base-Backbone interact. energy: -0.930 local terms energy: -122.487240 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -25.285 flat angles P-C4'-P energy: -22.088 tors. eta vs tors. theta energy: -20.389 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: 2 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -347.910187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.910187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.988165 (E_RNA) where: Base-Base interactions energy: -231.966 where: short stacking energy: -99.109 Base-Backbone interact. energy: -0.649 local terms energy: -115.372867 where: bonds (distance) C4'-P energy: -25.449 bonds (distance) P-C4' energy: -26.982 flat angles C4'-P-C4' energy: -19.154 flat angles P-C4'-P energy: -14.835 tors. eta vs tors. theta energy: -28.952 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: 9 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -274.847652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.847652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.337575 (E_RNA) where: Base-Base interactions energy: -173.622 where: short stacking energy: -76.023 Base-Backbone interact. energy: -1.631 local terms energy: -100.084632 where: bonds (distance) C4'-P energy: -24.031 bonds (distance) P-C4' energy: -21.116 flat angles C4'-P-C4' energy: -23.228 flat angles P-C4'-P energy: -17.331 tors. eta vs tors. theta energy: -14.379 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: 10, replica: 8 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -288.456982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.456982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.506179 (E_RNA) where: Base-Base interactions energy: -178.851 where: short stacking energy: -83.581 Base-Backbone interact. energy: -0.535 local terms energy: -109.120130 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -22.809 flat angles C4'-P-C4' energy: -23.749 flat angles P-C4'-P energy: -19.616 tors. eta vs tors. theta energy: -18.405 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -483.031122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.031122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.110919 (E_RNA) where: Base-Base interactions energy: -332.986 where: short stacking energy: -151.598 Base-Backbone interact. energy: -0.018 local terms energy: -150.106755 where: bonds (distance) C4'-P energy: -26.772 bonds (distance) P-C4' energy: -26.941 flat angles C4'-P-C4' energy: -27.480 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -44.975 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: 1 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -489.517688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.517688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.535465 (E_RNA) where: Base-Base interactions energy: -335.229 where: short stacking energy: -151.772 Base-Backbone interact. energy: -0.099 local terms energy: -154.208003 where: bonds (distance) C4'-P energy: -28.009 bonds (distance) P-C4' energy: -29.249 flat angles C4'-P-C4' energy: -34.513 flat angles P-C4'-P energy: -18.706 tors. eta vs tors. theta energy: -43.730 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -481.895908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.895908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.917319 (E_RNA) where: Base-Base interactions energy: -328.568 where: short stacking energy: -147.569 Base-Backbone interact. energy: -0.419 local terms energy: -152.930195 where: bonds (distance) C4'-P energy: -23.260 bonds (distance) P-C4' energy: -29.135 flat angles C4'-P-C4' energy: -31.584 flat angles P-C4'-P energy: -22.011 tors. eta vs tors. theta energy: -46.940 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: 5 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -463.620354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.620354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.779402 (E_RNA) where: Base-Base interactions energy: -327.535 where: short stacking energy: -150.606 Base-Backbone interact. energy: -0.011 local terms energy: -136.233235 where: bonds (distance) C4'-P energy: -22.257 bonds (distance) P-C4' energy: -21.296 flat angles C4'-P-C4' energy: -26.652 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -41.989 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: 10 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -428.671106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.671106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.762546 (E_RNA) where: Base-Base interactions energy: -295.273 where: short stacking energy: -128.753 Base-Backbone interact. energy: 1.626 local terms energy: -135.115733 where: bonds (distance) C4'-P energy: -27.122 bonds (distance) P-C4' energy: -24.235 flat angles C4'-P-C4' energy: -30.718 flat angles P-C4'-P energy: -18.777 tors. eta vs tors. theta energy: -34.264 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: 350 Temperature: 1.150000 Total energy: -412.829273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.829273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.882637 (E_RNA) where: Base-Base interactions energy: -281.347 where: short stacking energy: -120.799 Base-Backbone interact. energy: -0.344 local terms energy: -131.191628 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -28.923 flat angles P-C4'-P energy: -14.759 tors. eta vs tors. theta energy: -39.269 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: 350 Temperature: 1.200000 Total energy: -337.595433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.595433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.649704 (E_RNA) where: Base-Base interactions energy: -229.091 where: short stacking energy: -99.462 Base-Backbone interact. energy: -0.266 local terms energy: -108.292761 where: bonds (distance) C4'-P energy: -17.974 bonds (distance) P-C4' energy: -20.378 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -16.464 tors. eta vs tors. theta energy: -23.425 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -300.019539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.019539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.019905 (E_RNA) where: Base-Base interactions energy: -183.875 where: short stacking energy: -87.367 Base-Backbone interact. energy: -0.332 local terms energy: -115.813585 where: bonds (distance) C4'-P energy: -29.786 bonds (distance) P-C4' energy: -26.293 flat angles C4'-P-C4' energy: -25.250 flat angles P-C4'-P energy: -19.103 tors. eta vs tors. theta energy: -15.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -305.842116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.842116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.338575 (E_RNA) where: Base-Base interactions energy: -197.395 where: short stacking energy: -96.799 Base-Backbone interact. energy: -0.511 local terms energy: -108.433135 where: bonds (distance) C4'-P energy: -19.308 bonds (distance) P-C4' energy: -28.187 flat angles C4'-P-C4' energy: -19.153 flat angles P-C4'-P energy: -18.133 tors. eta vs tors. theta energy: -23.651 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: 10, replica: 9 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -279.493059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.493059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.685636 (E_RNA) where: Base-Base interactions energy: -184.619 where: short stacking energy: -80.321 Base-Backbone interact. energy: -0.866 local terms energy: -94.200935 where: bonds (distance) C4'-P energy: -24.737 bonds (distance) P-C4' energy: -23.095 flat angles C4'-P-C4' energy: -14.505 flat angles P-C4'-P energy: -18.402 tors. eta vs tors. theta energy: -13.462 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -489.579076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.579076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.641605 (E_RNA) where: Base-Base interactions energy: -330.864 where: short stacking energy: -154.585 Base-Backbone interact. energy: -1.066 local terms energy: -157.711873 where: bonds (distance) C4'-P energy: -24.216 bonds (distance) P-C4' energy: -29.848 flat angles C4'-P-C4' energy: -32.101 flat angles P-C4'-P energy: -26.554 tors. eta vs tors. theta energy: -44.992 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: 1 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -486.759046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.759046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.766432 (E_RNA) where: Base-Base interactions energy: -338.531 where: short stacking energy: -153.071 Base-Backbone interact. energy: -0.000 local terms energy: -148.234694 where: bonds (distance) C4'-P energy: -24.854 bonds (distance) P-C4' energy: -24.012 flat angles C4'-P-C4' energy: -29.138 flat angles P-C4'-P energy: -23.884 tors. eta vs tors. theta energy: -46.347 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: 3, replica: 3 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -471.852820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.852820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.921893 (E_RNA) where: Base-Base interactions energy: -322.028 where: short stacking energy: -159.235 Base-Backbone interact. energy: -0.136 local terms energy: -149.757436 where: bonds (distance) C4'-P energy: -27.761 bonds (distance) P-C4' energy: -28.408 flat angles C4'-P-C4' energy: -28.078 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -42.377 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: 351 Temperature: 1.050000 Total energy: -464.689303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.689303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.744183 (E_RNA) where: Base-Base interactions energy: -318.117 where: short stacking energy: -147.351 Base-Backbone interact. energy: -0.694 local terms energy: -145.933063 where: bonds (distance) C4'-P energy: -25.015 bonds (distance) P-C4' energy: -22.228 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: -43.812 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: 351 Temperature: 1.100000 Total energy: -407.801545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.801545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.997748 (E_RNA) where: Base-Base interactions energy: -275.489 where: short stacking energy: -118.854 Base-Backbone interact. energy: -0.102 local terms energy: -132.406870 where: bonds (distance) C4'-P energy: -26.775 bonds (distance) P-C4' energy: -27.232 flat angles C4'-P-C4' energy: -26.701 flat angles P-C4'-P energy: -17.896 tors. eta vs tors. theta energy: -33.803 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: 4 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -396.251847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.251847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.259549 (E_RNA) where: Base-Base interactions energy: -274.136 where: short stacking energy: -125.645 Base-Backbone interact. energy: -0.426 local terms energy: -121.697141 where: bonds (distance) C4'-P energy: -18.877 bonds (distance) P-C4' energy: -27.672 flat angles C4'-P-C4' energy: -24.141 flat angles P-C4'-P energy: -18.298 tors. eta vs tors. theta energy: -32.708 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -414.511205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.511205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.814158 (E_RNA) where: Base-Base interactions energy: -282.665 where: short stacking energy: -124.755 Base-Backbone interact. energy: 0.678 local terms energy: -132.827081 where: bonds (distance) C4'-P energy: -21.906 bonds (distance) P-C4' energy: -26.940 flat angles C4'-P-C4' energy: -30.527 flat angles P-C4'-P energy: -15.299 tors. eta vs tors. theta energy: -38.156 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -304.928988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.928988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.946437 (E_RNA) where: Base-Base interactions energy: -193.758 where: short stacking energy: -89.699 Base-Backbone interact. energy: -0.253 local terms energy: -110.935404 where: bonds (distance) C4'-P energy: -20.612 bonds (distance) P-C4' energy: -26.960 flat angles C4'-P-C4' energy: -27.083 flat angles P-C4'-P energy: -18.564 tors. eta vs tors. theta energy: -17.717 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -287.855976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.855976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.934036 (E_RNA) where: Base-Base interactions energy: -190.822 where: short stacking energy: -90.788 Base-Backbone interact. energy: 0.279 local terms energy: -97.391135 where: bonds (distance) C4'-P energy: -18.674 bonds (distance) P-C4' energy: -26.007 flat angles C4'-P-C4' energy: -27.507 flat angles P-C4'-P energy: -9.123 tors. eta vs tors. theta energy: -16.079 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: 9 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -267.840288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.840288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.974340 (E_RNA) where: Base-Base interactions energy: -178.984 where: short stacking energy: -80.266 Base-Backbone interact. energy: -1.494 local terms energy: -87.495843 where: bonds (distance) C4'-P energy: -18.384 bonds (distance) P-C4' energy: -21.629 flat angles C4'-P-C4' energy: -19.879 flat angles P-C4'-P energy: -9.376 tors. eta vs tors. theta energy: -18.228 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -503.814119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.814119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.852444 (E_RNA) where: Base-Base interactions energy: -339.636 where: short stacking energy: -158.977 Base-Backbone interact. energy: -0.347 local terms energy: -163.870133 where: bonds (distance) C4'-P energy: -26.448 bonds (distance) P-C4' energy: -28.520 flat angles C4'-P-C4' energy: -34.496 flat angles P-C4'-P energy: -25.457 tors. eta vs tors. theta energy: -48.950 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: 352 Temperature: 0.950000 Total energy: -486.662810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.662810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.741319 (E_RNA) where: Base-Base interactions energy: -330.109 where: short stacking energy: -147.283 Base-Backbone interact. energy: -0.848 local terms energy: -155.784134 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -29.041 flat angles C4'-P-C4' energy: -33.424 flat angles P-C4'-P energy: -25.562 tors. eta vs tors. theta energy: -44.677 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: 3, replica: 5 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -463.232147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.232147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.252206 (E_RNA) where: Base-Base interactions energy: -313.641 where: short stacking energy: -142.596 Base-Backbone interact. energy: -0.073 local terms energy: -149.538644 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -30.651 flat angles C4'-P-C4' energy: -29.451 flat angles P-C4'-P energy: -19.682 tors. eta vs tors. theta energy: -44.091 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -472.603156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.603156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.694268 (E_RNA) where: Base-Base interactions energy: -319.748 where: short stacking energy: -147.320 Base-Backbone interact. energy: -0.613 local terms energy: -152.332727 where: bonds (distance) C4'-P energy: -28.411 bonds (distance) P-C4' energy: -29.108 flat angles C4'-P-C4' energy: -29.055 flat angles P-C4'-P energy: -24.403 tors. eta vs tors. theta energy: -41.355 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -407.152691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.152691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.194456 (E_RNA) where: Base-Base interactions energy: -281.487 where: short stacking energy: -122.331 Base-Backbone interact. energy: -0.762 local terms energy: -124.946275 where: bonds (distance) C4'-P energy: -21.671 bonds (distance) P-C4' energy: -21.895 flat angles C4'-P-C4' energy: -22.765 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -36.020 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -413.772706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.772706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.852299 (E_RNA) where: Base-Base interactions energy: -277.033 where: short stacking energy: -132.883 Base-Backbone interact. energy: 0.476 local terms energy: -137.294951 where: bonds (distance) C4'-P energy: -24.908 bonds (distance) P-C4' energy: -24.707 flat angles C4'-P-C4' energy: -34.960 flat angles P-C4'-P energy: -13.053 tors. eta vs tors. theta energy: -39.667 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: 6 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -403.332695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.332695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.393417 (E_RNA) where: Base-Base interactions energy: -272.102 where: short stacking energy: -131.178 Base-Backbone interact. energy: -0.488 local terms energy: -130.803422 where: bonds (distance) C4'-P energy: -24.965 bonds (distance) P-C4' energy: -25.792 flat angles C4'-P-C4' energy: -28.198 flat angles P-C4'-P energy: -15.760 tors. eta vs tors. theta energy: -36.088 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: 2 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -307.045652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.045652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.115064 (E_RNA) where: Base-Base interactions energy: -198.071 where: short stacking energy: -98.396 Base-Backbone interact. energy: -0.025 local terms energy: -109.018976 where: bonds (distance) C4'-P energy: -22.875 bonds (distance) P-C4' energy: -18.949 flat angles C4'-P-C4' energy: -23.279 flat angles P-C4'-P energy: -19.064 tors. eta vs tors. theta energy: -24.852 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -293.128644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.128644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.278245 (E_RNA) where: Base-Base interactions energy: -186.550 where: short stacking energy: -73.563 Base-Backbone interact. energy: 2.138 local terms energy: -108.866215 where: bonds (distance) C4'-P energy: -27.906 bonds (distance) P-C4' energy: -25.379 flat angles C4'-P-C4' energy: -26.419 flat angles P-C4'-P energy: -19.346 tors. eta vs tors. theta energy: -9.816 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -289.265817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.265817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.847250 (E_RNA) where: Base-Base interactions energy: -187.721 where: short stacking energy: -82.895 Base-Backbone interact. energy: -0.431 local terms energy: -101.695155 where: bonds (distance) C4'-P energy: -23.164 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -26.527 flat angles P-C4'-P energy: -12.438 tors. eta vs tors. theta energy: -13.621 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -491.995685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.995685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.014403 (E_RNA) where: Base-Base interactions energy: -337.087 where: short stacking energy: -149.609 Base-Backbone interact. energy: -0.371 local terms energy: -154.556500 where: bonds (distance) C4'-P energy: -28.969 bonds (distance) P-C4' energy: -30.229 flat angles C4'-P-C4' energy: -32.243 flat angles P-C4'-P energy: -16.670 tors. eta vs tors. theta energy: -46.446 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: 353 Temperature: 0.950000 Total energy: -478.417080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.417080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.576158 (E_RNA) where: Base-Base interactions energy: -327.881 where: short stacking energy: -148.149 Base-Backbone interact. energy: -0.157 local terms energy: -150.538028 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -25.707 flat angles C4'-P-C4' energy: -34.759 flat angles P-C4'-P energy: -21.298 tors. eta vs tors. theta energy: -43.139 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: 353 Temperature: 1.000000 Total energy: -478.589492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.589492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.606546 (E_RNA) where: Base-Base interactions energy: -323.660 where: short stacking energy: -147.518 Base-Backbone interact. energy: -0.415 local terms energy: -154.531564 where: bonds (distance) C4'-P energy: -28.767 bonds (distance) P-C4' energy: -28.265 flat angles C4'-P-C4' energy: -31.704 flat angles P-C4'-P energy: -21.833 tors. eta vs tors. theta energy: -43.963 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: 3 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -468.257743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.257743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.301240 (E_RNA) where: Base-Base interactions energy: -320.154 where: short stacking energy: -146.498 Base-Backbone interact. energy: -0.125 local terms energy: -148.021622 where: bonds (distance) C4'-P energy: -22.660 bonds (distance) P-C4' energy: -26.544 flat angles C4'-P-C4' energy: -28.408 flat angles P-C4'-P energy: -24.910 tors. eta vs tors. theta energy: -45.500 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: 4 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -414.284920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.284920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.605220 (E_RNA) where: Base-Base interactions energy: -288.466 where: short stacking energy: -132.998 Base-Backbone interact. energy: -0.358 local terms energy: -125.781508 where: bonds (distance) C4'-P energy: -24.312 bonds (distance) P-C4' energy: -19.650 flat angles C4'-P-C4' energy: -28.074 flat angles P-C4'-P energy: -16.426 tors. eta vs tors. theta energy: -37.320 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: 6 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -404.163875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.163875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.471447 (E_RNA) where: Base-Base interactions energy: -283.160 where: short stacking energy: -125.679 Base-Backbone interact. energy: 0.632 local terms energy: -121.943284 where: bonds (distance) C4'-P energy: -20.921 bonds (distance) P-C4' energy: -28.380 flat angles C4'-P-C4' energy: -27.792 flat angles P-C4'-P energy: -11.807 tors. eta vs tors. theta energy: -33.043 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -446.638881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.638881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.699939 (E_RNA) where: Base-Base interactions energy: -308.964 where: short stacking energy: -142.152 Base-Backbone interact. energy: -0.132 local terms energy: -137.603847 where: bonds (distance) C4'-P energy: -22.018 bonds (distance) P-C4' energy: -26.994 flat angles C4'-P-C4' energy: -32.075 flat angles P-C4'-P energy: -13.151 tors. eta vs tors. theta energy: -43.365 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: 2 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -324.049224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.049224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.070866 (E_RNA) where: Base-Base interactions energy: -219.020 where: short stacking energy: -95.697 Base-Backbone interact. energy: -0.279 local terms energy: -104.772512 where: bonds (distance) C4'-P energy: -20.482 bonds (distance) P-C4' energy: -28.088 flat angles C4'-P-C4' energy: -21.089 flat angles P-C4'-P energy: -17.606 tors. eta vs tors. theta energy: -17.508 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -289.858381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.858381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.001069 (E_RNA) where: Base-Base interactions energy: -191.187 where: short stacking energy: -80.546 Base-Backbone interact. energy: -1.912 local terms energy: -96.902181 where: bonds (distance) C4'-P energy: -20.538 bonds (distance) P-C4' energy: -25.454 flat angles C4'-P-C4' energy: -25.737 flat angles P-C4'-P energy: -15.081 tors. eta vs tors. theta energy: -10.092 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: 8 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -303.442652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.442652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.552752 (E_RNA) where: Base-Base interactions energy: -209.229 where: short stacking energy: -98.986 Base-Backbone interact. energy: -0.346 local terms energy: -93.977774 where: bonds (distance) C4'-P energy: -15.694 bonds (distance) P-C4' energy: -19.514 flat angles C4'-P-C4' energy: -19.794 flat angles P-C4'-P energy: -15.844 tors. eta vs tors. theta energy: -23.133 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -499.090930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.090930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.158882 (E_RNA) where: Base-Base interactions energy: -334.381 where: short stacking energy: -156.710 Base-Backbone interact. energy: -0.635 local terms energy: -164.142724 where: bonds (distance) C4'-P energy: -29.579 bonds (distance) P-C4' energy: -30.570 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -25.265 tors. eta vs tors. theta energy: -47.534 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -478.313284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.313284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.358762 (E_RNA) where: Base-Base interactions energy: -322.679 where: short stacking energy: -142.133 Base-Backbone interact. energy: -0.597 local terms energy: -155.082200 where: bonds (distance) C4'-P energy: -25.176 bonds (distance) P-C4' energy: -32.352 flat angles C4'-P-C4' energy: -32.125 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: -44.134 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: 3 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -470.009130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.009130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.095246 (E_RNA) where: Base-Base interactions energy: -323.123 where: short stacking energy: -152.840 Base-Backbone interact. energy: -0.020 local terms energy: -146.952730 where: bonds (distance) C4'-P energy: -23.070 bonds (distance) P-C4' energy: -30.119 flat angles C4'-P-C4' energy: -26.678 flat angles P-C4'-P energy: -21.609 tors. eta vs tors. theta energy: -45.477 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -456.365742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.365742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.464185 (E_RNA) where: Base-Base interactions energy: -311.936 where: short stacking energy: -140.098 Base-Backbone interact. energy: -0.090 local terms energy: -144.437962 where: bonds (distance) C4'-P energy: -25.840 bonds (distance) P-C4' energy: -26.227 flat angles C4'-P-C4' energy: -27.432 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -41.866 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: 6 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -401.093137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.093137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.223531 (E_RNA) where: Base-Base interactions energy: -274.706 where: short stacking energy: -118.075 Base-Backbone interact. energy: 0.436 local terms energy: -126.953561 where: bonds (distance) C4'-P energy: -27.276 bonds (distance) P-C4' energy: -19.894 flat angles C4'-P-C4' energy: -22.125 flat angles P-C4'-P energy: -19.176 tors. eta vs tors. theta energy: -38.483 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: 6, replica: 4 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -413.258506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.258506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.500939 (E_RNA) where: Base-Base interactions energy: -273.767 where: short stacking energy: -120.654 Base-Backbone interact. energy: -0.318 local terms energy: -139.416146 where: bonds (distance) C4'-P energy: -24.548 bonds (distance) P-C4' energy: -24.914 flat angles C4'-P-C4' energy: -31.851 flat angles P-C4'-P energy: -21.084 tors. eta vs tors. theta energy: -37.020 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: 10 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -436.978719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.978719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.066705 (E_RNA) where: Base-Base interactions energy: -301.432 where: short stacking energy: -138.657 Base-Backbone interact. energy: -0.005 local terms energy: -135.629475 where: bonds (distance) C4'-P energy: -22.552 bonds (distance) P-C4' energy: -23.155 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -19.015 tors. eta vs tors. theta energy: -40.696 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: 2 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -322.656917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.656917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.683785 (E_RNA) where: Base-Base interactions energy: -210.100 where: short stacking energy: -98.859 Base-Backbone interact. energy: -0.165 local terms energy: -112.418409 where: bonds (distance) C4'-P energy: -17.887 bonds (distance) P-C4' energy: -27.066 flat angles C4'-P-C4' energy: -25.783 flat angles P-C4'-P energy: -17.176 tors. eta vs tors. theta energy: -24.507 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -306.293106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.293106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.376128 (E_RNA) where: Base-Base interactions energy: -206.720 where: short stacking energy: -93.097 Base-Backbone interact. energy: 0.147 local terms energy: -99.803059 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -25.616 flat angles C4'-P-C4' energy: -19.348 flat angles P-C4'-P energy: -13.284 tors. eta vs tors. theta energy: -18.438 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -287.939004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.939004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.031555 (E_RNA) where: Base-Base interactions energy: -201.352 where: short stacking energy: -98.745 Base-Backbone interact. energy: -0.260 local terms energy: -86.419977 where: bonds (distance) C4'-P energy: -13.348 bonds (distance) P-C4' energy: -21.478 flat angles C4'-P-C4' energy: -20.898 flat angles P-C4'-P energy: -14.670 tors. eta vs tors. theta energy: -16.026 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -492.301334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.301334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.351331 (E_RNA) where: Base-Base interactions energy: -336.059 where: short stacking energy: -158.230 Base-Backbone interact. energy: -0.645 local terms energy: -155.647396 where: bonds (distance) C4'-P energy: -24.439 bonds (distance) P-C4' energy: -30.530 flat angles C4'-P-C4' energy: -34.271 flat angles P-C4'-P energy: -23.288 tors. eta vs tors. theta energy: -43.121 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: 355 Temperature: 0.950000 Total energy: -475.475841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.475841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.512540 (E_RNA) where: Base-Base interactions energy: -327.168 where: short stacking energy: -143.815 Base-Backbone interact. energy: -0.103 local terms energy: -148.241702 where: bonds (distance) C4'-P energy: -29.557 bonds (distance) P-C4' energy: -25.577 flat angles C4'-P-C4' energy: -28.904 flat angles P-C4'-P energy: -21.232 tors. eta vs tors. theta energy: -42.972 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: 7 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -468.351708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.351708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.374656 (E_RNA) where: Base-Base interactions energy: -316.746 where: short stacking energy: -134.022 Base-Backbone interact. energy: -0.118 local terms energy: -151.510266 where: bonds (distance) C4'-P energy: -30.023 bonds (distance) P-C4' energy: -29.176 flat angles C4'-P-C4' energy: -26.451 flat angles P-C4'-P energy: -21.969 tors. eta vs tors. theta energy: -43.891 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -477.556271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.556271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.661277 (E_RNA) where: Base-Base interactions energy: -332.388 where: short stacking energy: -150.138 Base-Backbone interact. energy: -0.467 local terms energy: -144.806355 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -24.065 flat angles C4'-P-C4' energy: -27.028 flat angles P-C4'-P energy: -24.898 tors. eta vs tors. theta energy: -46.133 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -417.173725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.173725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.278701 (E_RNA) where: Base-Base interactions energy: -287.396 where: short stacking energy: -123.049 Base-Backbone interact. energy: -0.109 local terms energy: -129.773665 where: bonds (distance) C4'-P energy: -21.123 bonds (distance) P-C4' energy: -26.711 flat angles C4'-P-C4' energy: -24.992 flat angles P-C4'-P energy: -23.067 tors. eta vs tors. theta energy: -33.881 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: 355 Temperature: 1.150000 Total energy: -438.468079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.468079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.468079 (E_RNA) where: Base-Base interactions energy: -301.762 where: short stacking energy: -139.556 Base-Backbone interact. energy: -0.270 local terms energy: -136.436791 where: bonds (distance) C4'-P energy: -25.405 bonds (distance) P-C4' energy: -25.988 flat angles C4'-P-C4' energy: -30.476 flat angles P-C4'-P energy: -15.891 tors. eta vs tors. theta energy: -38.676 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: 7, replica: 4 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -409.683894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.683894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.733505 (E_RNA) where: Base-Base interactions energy: -275.950 where: short stacking energy: -132.764 Base-Backbone interact. energy: -0.055 local terms energy: -133.727810 where: bonds (distance) C4'-P energy: -28.810 bonds (distance) P-C4' energy: -24.241 flat angles C4'-P-C4' energy: -25.650 flat angles P-C4'-P energy: -15.818 tors. eta vs tors. theta energy: -39.208 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -321.799940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.799940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.890006 (E_RNA) where: Base-Base interactions energy: -212.796 where: short stacking energy: -97.573 Base-Backbone interact. energy: -0.188 local terms energy: -108.906634 where: bonds (distance) C4'-P energy: -26.014 bonds (distance) P-C4' energy: -26.359 flat angles C4'-P-C4' energy: -19.074 flat angles P-C4'-P energy: -19.057 tors. eta vs tors. theta energy: -18.403 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: 2 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -279.847532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.847532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.962956 (E_RNA) where: Base-Base interactions energy: -180.088 where: short stacking energy: -90.431 Base-Backbone interact. energy: -0.600 local terms energy: -99.274498 where: bonds (distance) C4'-P energy: -16.931 bonds (distance) P-C4' energy: -24.969 flat angles C4'-P-C4' energy: -24.259 flat angles P-C4'-P energy: -15.884 tors. eta vs tors. theta energy: -17.232 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -280.096256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.096256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.404086 (E_RNA) where: Base-Base interactions energy: -193.644 where: short stacking energy: -93.963 Base-Backbone interact. energy: -0.357 local terms energy: -86.402639 where: bonds (distance) C4'-P energy: -18.408 bonds (distance) P-C4' energy: -13.897 flat angles C4'-P-C4' energy: -28.388 flat angles P-C4'-P energy: -13.251 tors. eta vs tors. theta energy: -12.459 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: 3 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -499.890781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.890781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.996720 (E_RNA) where: Base-Base interactions energy: -343.684 where: short stacking energy: -159.740 Base-Backbone interact. energy: -0.027 local terms energy: -156.285269 where: bonds (distance) C4'-P energy: -26.423 bonds (distance) P-C4' energy: -27.393 flat angles C4'-P-C4' energy: -32.735 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: -47.339 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: 5 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -486.108772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.108772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.108772 (E_RNA) where: Base-Base interactions energy: -328.902 where: short stacking energy: -150.848 Base-Backbone interact. energy: -0.029 local terms energy: -157.178153 where: bonds (distance) C4'-P energy: -29.098 bonds (distance) P-C4' energy: -26.448 flat angles C4'-P-C4' energy: -30.547 flat angles P-C4'-P energy: -22.899 tors. eta vs tors. theta energy: -48.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -474.608165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.608165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.723589 (E_RNA) where: Base-Base interactions energy: -325.611 where: short stacking energy: -152.282 Base-Backbone interact. energy: -0.405 local terms energy: -148.708253 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -31.621 flat angles C4'-P-C4' energy: -29.489 flat angles P-C4'-P energy: -18.664 tors. eta vs tors. theta energy: -43.226 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: 356 Temperature: 1.050000 Total energy: -464.055209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.055209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.171628 (E_RNA) where: Base-Base interactions energy: -316.866 where: short stacking energy: -145.479 Base-Backbone interact. energy: -0.382 local terms energy: -146.923607 where: bonds (distance) C4'-P energy: -28.319 bonds (distance) P-C4' energy: -21.405 flat angles C4'-P-C4' energy: -30.219 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -44.847 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: 10 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -415.959549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.959549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.276887 (E_RNA) where: Base-Base interactions energy: -285.102 where: short stacking energy: -128.046 Base-Backbone interact. energy: -0.180 local terms energy: -130.994463 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -26.645 flat angles C4'-P-C4' energy: -27.440 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: -31.704 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: 6, replica: 6 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -429.828400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.828400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.854286 (E_RNA) where: Base-Base interactions energy: -311.702 where: short stacking energy: -142.363 Base-Backbone interact. energy: -0.040 local terms energy: -118.111801 where: bonds (distance) C4'-P energy: -13.876 bonds (distance) P-C4' energy: -24.756 flat angles C4'-P-C4' energy: -23.702 flat angles P-C4'-P energy: -15.822 tors. eta vs tors. theta energy: -39.956 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -407.864477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.864477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.955851 (E_RNA) where: Base-Base interactions energy: -276.590 where: short stacking energy: -127.562 Base-Backbone interact. energy: -0.937 local terms energy: -130.428383 where: bonds (distance) C4'-P energy: -21.264 bonds (distance) P-C4' energy: -24.421 flat angles C4'-P-C4' energy: -29.405 flat angles P-C4'-P energy: -16.558 tors. eta vs tors. theta energy: -38.781 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: 8 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -314.582302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.582302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.583375 (E_RNA) where: Base-Base interactions energy: -200.525 where: short stacking energy: -84.104 Base-Backbone interact. energy: -1.123 local terms energy: -112.935551 where: bonds (distance) C4'-P energy: -17.672 bonds (distance) P-C4' energy: -31.894 flat angles C4'-P-C4' energy: -28.935 flat angles P-C4'-P energy: -15.380 tors. eta vs tors. theta energy: -19.055 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -317.605585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.605585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.646898 (E_RNA) where: Base-Base interactions energy: -222.718 where: short stacking energy: -100.496 Base-Backbone interact. energy: -0.335 local terms energy: -94.593975 where: bonds (distance) C4'-P energy: -25.869 bonds (distance) P-C4' energy: -15.314 flat angles C4'-P-C4' energy: -24.053 flat angles P-C4'-P energy: -12.430 tors. eta vs tors. theta energy: -16.928 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -280.674575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.674575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.704567 (E_RNA) where: Base-Base interactions energy: -173.864 where: short stacking energy: -75.286 Base-Backbone interact. energy: 0.335 local terms energy: -107.175024 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -25.257 flat angles C4'-P-C4' energy: -23.547 flat angles P-C4'-P energy: -19.051 tors. eta vs tors. theta energy: -16.104 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: 3 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -492.637125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.637125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.682069 (E_RNA) where: Base-Base interactions energy: -333.214 where: short stacking energy: -151.629 Base-Backbone interact. energy: -0.243 local terms energy: -159.224946 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -26.772 flat angles C4'-P-C4' energy: -33.979 flat angles P-C4'-P energy: -23.179 tors. eta vs tors. theta energy: -47.959 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -483.014877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.014877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.059301 (E_RNA) where: Base-Base interactions energy: -336.720 where: short stacking energy: -159.496 Base-Backbone interact. energy: -0.312 local terms energy: -146.026977 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -24.577 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -18.456 tors. eta vs tors. theta energy: -46.623 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: 3, replica: 7 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -464.129194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.129194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.430622 (E_RNA) where: Base-Base interactions energy: -307.234 where: short stacking energy: -139.369 Base-Backbone interact. energy: -0.339 local terms energy: -156.857124 where: bonds (distance) C4'-P energy: -30.552 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -34.222 flat angles P-C4'-P energy: -23.626 tors. eta vs tors. theta energy: -40.275 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: 357 Temperature: 1.050000 Total energy: -466.254782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.254782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.497580 (E_RNA) where: Base-Base interactions energy: -326.171 where: short stacking energy: -149.030 Base-Backbone interact. energy: -0.272 local terms energy: -140.054306 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -22.599 flat angles C4'-P-C4' energy: -29.129 flat angles P-C4'-P energy: -19.525 tors. eta vs tors. theta energy: -44.976 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: 10 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -450.921393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.921393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.054152 (E_RNA) where: Base-Base interactions energy: -322.007 where: short stacking energy: -143.008 Base-Backbone interact. energy: -0.007 local terms energy: -129.040572 where: bonds (distance) C4'-P energy: -14.062 bonds (distance) P-C4' energy: -19.295 flat angles C4'-P-C4' energy: -28.709 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -44.905 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -411.727694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.727694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.727694 (E_RNA) where: Base-Base interactions energy: -280.016 where: short stacking energy: -121.942 Base-Backbone interact. energy: 1.396 local terms energy: -133.107267 where: bonds (distance) C4'-P energy: -25.350 bonds (distance) P-C4' energy: -24.871 flat angles C4'-P-C4' energy: -27.404 flat angles P-C4'-P energy: -18.515 tors. eta vs tors. theta energy: -36.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -416.252592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.252592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.339785 (E_RNA) where: Base-Base interactions energy: -296.695 where: short stacking energy: -132.875 Base-Backbone interact. energy: -0.150 local terms energy: -119.495406 where: bonds (distance) C4'-P energy: -19.402 bonds (distance) P-C4' energy: -23.627 flat angles C4'-P-C4' energy: -23.280 flat angles P-C4'-P energy: -15.251 tors. eta vs tors. theta energy: -37.935 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -304.740872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.740872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.989852 (E_RNA) where: Base-Base interactions energy: -198.655 where: short stacking energy: -101.858 Base-Backbone interact. energy: -0.777 local terms energy: -105.558113 where: bonds (distance) C4'-P energy: -17.326 bonds (distance) P-C4' energy: -29.202 flat angles C4'-P-C4' energy: -24.732 flat angles P-C4'-P energy: -12.126 tors. eta vs tors. theta energy: -22.173 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -317.414370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.414370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.768742 (E_RNA) where: Base-Base interactions energy: -196.723 where: short stacking energy: -85.504 Base-Backbone interact. energy: -1.440 local terms energy: -119.605395 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -28.969 flat angles C4'-P-C4' energy: -26.842 flat angles P-C4'-P energy: -17.267 tors. eta vs tors. theta energy: -20.915 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -275.984877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.984877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.193889 (E_RNA) where: Base-Base interactions energy: -170.152 where: short stacking energy: -74.799 Base-Backbone interact. energy: -0.319 local terms energy: -105.722715 where: bonds (distance) C4'-P energy: -27.045 bonds (distance) P-C4' energy: -26.358 flat angles C4'-P-C4' energy: -14.689 flat angles P-C4'-P energy: -14.749 tors. eta vs tors. theta energy: -22.881 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: 5 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -485.154144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.154144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.154144 (E_RNA) where: Base-Base interactions energy: -336.282 where: short stacking energy: -151.039 Base-Backbone interact. energy: -0.006 local terms energy: -148.865482 where: bonds (distance) C4'-P energy: -27.883 bonds (distance) P-C4' energy: -24.144 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -23.057 tors. eta vs tors. theta energy: -42.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -488.830589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.830589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.977685 (E_RNA) where: Base-Base interactions energy: -331.888 where: short stacking energy: -146.416 Base-Backbone interact. energy: -0.520 local terms energy: -156.569193 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -30.384 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: -44.889 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: 3, replica: 7 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -470.325623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.325623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.610764 (E_RNA) where: Base-Base interactions energy: -328.814 where: short stacking energy: -145.781 Base-Backbone interact. energy: -0.081 local terms energy: -141.715709 where: bonds (distance) C4'-P energy: -24.000 bonds (distance) P-C4' energy: -24.726 flat angles C4'-P-C4' energy: -30.001 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: -42.930 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: 358 Temperature: 1.050000 Total energy: -467.310133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.310133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.410293 (E_RNA) where: Base-Base interactions energy: -320.404 where: short stacking energy: -147.965 Base-Backbone interact. energy: -0.111 local terms energy: -146.895078 where: bonds (distance) C4'-P energy: -23.889 bonds (distance) P-C4' energy: -28.094 flat angles C4'-P-C4' energy: -31.521 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -42.125 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: 358 Temperature: 1.100000 Total energy: -439.821452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.821452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.827230 (E_RNA) where: Base-Base interactions energy: -300.078 where: short stacking energy: -133.296 Base-Backbone interact. energy: 0.673 local terms energy: -140.421856 where: bonds (distance) C4'-P energy: -29.781 bonds (distance) P-C4' energy: -24.989 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -16.694 tors. eta vs tors. theta energy: -38.660 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: 10 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -412.063021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.063021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.463546 (E_RNA) where: Base-Base interactions energy: -270.204 where: short stacking energy: -127.608 Base-Backbone interact. energy: -0.161 local terms energy: -142.098771 where: bonds (distance) C4'-P energy: -26.848 bonds (distance) P-C4' energy: -23.032 flat angles C4'-P-C4' energy: -29.338 flat angles P-C4'-P energy: -21.183 tors. eta vs tors. theta energy: -41.697 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -404.657779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.657779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.784227 (E_RNA) where: Base-Base interactions energy: -286.416 where: short stacking energy: -122.954 Base-Backbone interact. energy: -0.460 local terms energy: -117.909067 where: bonds (distance) C4'-P energy: -22.568 bonds (distance) P-C4' energy: -18.882 flat angles C4'-P-C4' energy: -19.075 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -36.080 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: 9 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -282.752119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.752119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.856266 (E_RNA) where: Base-Base interactions energy: -169.110 where: short stacking energy: -79.414 Base-Backbone interact. energy: -0.217 local terms energy: -113.529122 where: bonds (distance) C4'-P energy: -24.300 bonds (distance) P-C4' energy: -29.957 flat angles C4'-P-C4' energy: -25.187 flat angles P-C4'-P energy: -14.428 tors. eta vs tors. theta energy: -19.657 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: 2 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -284.924252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.924252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.137970 (E_RNA) where: Base-Base interactions energy: -181.559 where: short stacking energy: -80.465 Base-Backbone interact. energy: -0.689 local terms energy: -102.890499 where: bonds (distance) C4'-P energy: -23.922 bonds (distance) P-C4' energy: -22.134 flat angles C4'-P-C4' energy: -29.583 flat angles P-C4'-P energy: -8.115 tors. eta vs tors. theta energy: -19.136 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: 358 Temperature: 1.350000 Total energy: -310.816785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.816785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.841930 (E_RNA) where: Base-Base interactions energy: -211.059 where: short stacking energy: -89.804 Base-Backbone interact. energy: -1.307 local terms energy: -98.476181 where: bonds (distance) C4'-P energy: -26.966 bonds (distance) P-C4' energy: -16.569 flat angles C4'-P-C4' energy: -25.096 flat angles P-C4'-P energy: -8.015 tors. eta vs tors. theta energy: -21.830 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: 5 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -490.158312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.158312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.218851 (E_RNA) where: Base-Base interactions energy: -339.871 where: short stacking energy: -152.366 Base-Backbone interact. energy: -0.037 local terms energy: -150.311005 where: bonds (distance) C4'-P energy: -26.261 bonds (distance) P-C4' energy: -27.364 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -45.207 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: 359 Temperature: 0.950000 Total energy: -472.664112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.664112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.771334 (E_RNA) where: Base-Base interactions energy: -321.843 where: short stacking energy: -151.602 Base-Backbone interact. energy: -0.026 local terms energy: -150.902284 where: bonds (distance) C4'-P energy: -27.524 bonds (distance) P-C4' energy: -24.217 flat angles C4'-P-C4' energy: -29.928 flat angles P-C4'-P energy: -22.149 tors. eta vs tors. theta energy: -47.084 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: 3 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -463.859450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.859450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.963754 (E_RNA) where: Base-Base interactions energy: -318.850 where: short stacking energy: -148.740 Base-Backbone interact. energy: -0.059 local terms energy: -145.054677 where: bonds (distance) C4'-P energy: -32.547 bonds (distance) P-C4' energy: -20.267 flat angles C4'-P-C4' energy: -30.102 flat angles P-C4'-P energy: -18.585 tors. eta vs tors. theta energy: -43.554 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -450.560227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.560227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.606273 (E_RNA) where: Base-Base interactions energy: -306.939 where: short stacking energy: -132.523 Base-Backbone interact. energy: -0.139 local terms energy: -143.528090 where: bonds (distance) C4'-P energy: -26.469 bonds (distance) P-C4' energy: -26.790 flat angles C4'-P-C4' energy: -30.903 flat angles P-C4'-P energy: -20.621 tors. eta vs tors. theta energy: -38.744 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: 4 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -426.565801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.565801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.580112 (E_RNA) where: Base-Base interactions energy: -285.631 where: short stacking energy: -124.202 Base-Backbone interact. energy: -0.161 local terms energy: -140.787851 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -25.360 flat angles C4'-P-C4' energy: -24.398 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -42.806 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: 10 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -405.139204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.139204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.139204 (E_RNA) where: Base-Base interactions energy: -273.111 where: short stacking energy: -129.113 Base-Backbone interact. energy: -1.778 local terms energy: -130.250140 where: bonds (distance) C4'-P energy: -20.796 bonds (distance) P-C4' energy: -22.081 flat angles C4'-P-C4' energy: -29.318 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: -37.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -336.076301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.076301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.330944 (E_RNA) where: Base-Base interactions energy: -221.136 where: short stacking energy: -105.998 Base-Backbone interact. energy: -0.530 local terms energy: -114.664700 where: bonds (distance) C4'-P energy: -23.968 bonds (distance) P-C4' energy: -26.112 flat angles C4'-P-C4' energy: -26.173 flat angles P-C4'-P energy: -17.885 tors. eta vs tors. theta energy: -20.526 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -288.174916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.174916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.214153 (E_RNA) where: Base-Base interactions energy: -185.927 where: short stacking energy: -78.641 Base-Backbone interact. energy: -0.270 local terms energy: -102.017415 where: bonds (distance) C4'-P energy: -21.601 bonds (distance) P-C4' energy: -25.815 flat angles C4'-P-C4' energy: -26.414 flat angles P-C4'-P energy: -15.092 tors. eta vs tors. theta energy: -13.096 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -267.644360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.644360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.880765 (E_RNA) where: Base-Base interactions energy: -179.866 where: short stacking energy: -81.932 Base-Backbone interact. energy: -0.869 local terms energy: -87.146167 where: bonds (distance) C4'-P energy: -15.872 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -17.797 flat angles P-C4'-P energy: -13.690 tors. eta vs tors. theta energy: -15.558 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: 359 Temperature: 1.350000 Total energy: -301.566367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.566367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.566367 (E_RNA) where: Base-Base interactions energy: -201.075 where: short stacking energy: -85.277 Base-Backbone interact. energy: -0.693 local terms energy: -99.798880 where: bonds (distance) C4'-P energy: -22.460 bonds (distance) P-C4' energy: -27.420 flat angles C4'-P-C4' energy: -20.120 flat angles P-C4'-P energy: -14.751 tors. eta vs tors. theta energy: -15.049 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: 1, replica: 7 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -481.051679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.051679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.146162 (E_RNA) where: Base-Base interactions energy: -326.423 where: short stacking energy: -148.169 Base-Backbone interact. energy: -0.006 local terms energy: -154.717354 where: bonds (distance) C4'-P energy: -29.462 bonds (distance) P-C4' energy: -28.012 flat angles C4'-P-C4' energy: -29.998 flat angles P-C4'-P energy: -21.330 tors. eta vs tors. theta energy: -45.916 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -486.389969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.389969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.403740 (E_RNA) where: Base-Base interactions energy: -334.326 where: short stacking energy: -151.745 Base-Backbone interact. energy: -0.859 local terms energy: -151.219405 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -31.917 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -44.075 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: 360 Temperature: 1.000000 Total energy: -472.530455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.530455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.697078 (E_RNA) where: Base-Base interactions energy: -320.998 where: short stacking energy: -151.806 Base-Backbone interact. energy: -0.159 local terms energy: -151.541025 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -23.311 flat angles C4'-P-C4' energy: -30.884 flat angles P-C4'-P energy: -22.529 tors. eta vs tors. theta energy: -48.267 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -417.852439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.852439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.890467 (E_RNA) where: Base-Base interactions energy: -286.410 where: short stacking energy: -137.881 Base-Backbone interact. energy: -0.135 local terms energy: -131.345469 where: bonds (distance) C4'-P energy: -29.350 bonds (distance) P-C4' energy: -17.284 flat angles C4'-P-C4' energy: -31.343 flat angles P-C4'-P energy: -17.834 tors. eta vs tors. theta energy: -35.535 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -408.963697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.963697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.963697 (E_RNA) where: Base-Base interactions energy: -281.750 where: short stacking energy: -132.363 Base-Backbone interact. energy: -0.022 local terms energy: -127.191647 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -28.669 flat angles C4'-P-C4' energy: -27.520 flat angles P-C4'-P energy: -15.109 tors. eta vs tors. theta energy: -33.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -416.771322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.771322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.782114 (E_RNA) where: Base-Base interactions energy: -280.131 where: short stacking energy: -124.890 Base-Backbone interact. energy: -0.240 local terms energy: -136.411148 where: bonds (distance) C4'-P energy: -23.642 bonds (distance) P-C4' energy: -30.275 flat angles C4'-P-C4' energy: -28.919 flat angles P-C4'-P energy: -17.451 tors. eta vs tors. theta energy: -36.124 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: 6 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -341.810755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.810755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.810755 (E_RNA) where: Base-Base interactions energy: -221.666 where: short stacking energy: -104.695 Base-Backbone interact. energy: -0.042 local terms energy: -120.102673 where: bonds (distance) C4'-P energy: -27.586 bonds (distance) P-C4' energy: -21.133 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -16.301 tors. eta vs tors. theta energy: -24.864 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: 8, replica: 2 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -298.974396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.974396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.044096 (E_RNA) where: Base-Base interactions energy: -192.890 where: short stacking energy: -94.968 Base-Backbone interact. energy: -0.494 local terms energy: -105.659926 where: bonds (distance) C4'-P energy: -21.777 bonds (distance) P-C4' energy: -25.754 flat angles C4'-P-C4' energy: -22.774 flat angles P-C4'-P energy: -16.700 tors. eta vs tors. theta energy: -18.654 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: 360 Temperature: 1.300000 Total energy: -354.998362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.998362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.082573 (E_RNA) where: Base-Base interactions energy: -243.456 where: short stacking energy: -107.299 Base-Backbone interact. energy: -0.196 local terms energy: -111.430435 where: bonds (distance) C4'-P energy: -14.125 bonds (distance) P-C4' energy: -27.344 flat angles C4'-P-C4' energy: -25.980 flat angles P-C4'-P energy: -17.699 tors. eta vs tors. theta energy: -26.282 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -263.566136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.566136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.705652 (E_RNA) where: Base-Base interactions energy: -160.698 where: short stacking energy: -66.173 Base-Backbone interact. energy: -1.411 local terms energy: -101.596453 where: bonds (distance) C4'-P energy: -24.664 bonds (distance) P-C4' energy: -25.109 flat angles C4'-P-C4' energy: -22.851 flat angles P-C4'-P energy: -13.238 tors. eta vs tors. theta energy: -15.735 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: 7 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -498.332608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.332608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.408649 (E_RNA) where: Base-Base interactions energy: -340.279 where: short stacking energy: -157.098 Base-Backbone interact. energy: -0.002 local terms energy: -158.126768 where: bonds (distance) C4'-P energy: -23.646 bonds (distance) P-C4' energy: -29.385 flat angles C4'-P-C4' energy: -31.613 flat angles P-C4'-P energy: -26.578 tors. eta vs tors. theta energy: -46.905 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: 5 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -486.069839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.069839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.174025 (E_RNA) where: Base-Base interactions energy: -330.587 where: short stacking energy: -157.593 Base-Backbone interact. energy: -0.008 local terms energy: -155.579326 where: bonds (distance) C4'-P energy: -24.622 bonds (distance) P-C4' energy: -26.219 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -24.479 tors. eta vs tors. theta energy: -48.603 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -477.008718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.008718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.008718 (E_RNA) where: Base-Base interactions energy: -322.832 where: short stacking energy: -152.917 Base-Backbone interact. energy: -0.023 local terms energy: -154.154411 where: bonds (distance) C4'-P energy: -25.777 bonds (distance) P-C4' energy: -30.850 flat angles C4'-P-C4' energy: -30.730 flat angles P-C4'-P energy: -20.919 tors. eta vs tors. theta energy: -45.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -426.580543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.580543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.595046 (E_RNA) where: Base-Base interactions energy: -294.716 where: short stacking energy: -131.890 Base-Backbone interact. energy: -0.012 local terms energy: -131.867748 where: bonds (distance) C4'-P energy: -20.779 bonds (distance) P-C4' energy: -24.990 flat angles C4'-P-C4' energy: -28.339 flat angles P-C4'-P energy: -18.941 tors. eta vs tors. theta energy: -38.818 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -409.770697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.770697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.886135 (E_RNA) where: Base-Base interactions energy: -279.238 where: short stacking energy: -124.796 Base-Backbone interact. energy: -0.276 local terms energy: -130.372225 where: bonds (distance) C4'-P energy: -27.459 bonds (distance) P-C4' energy: -20.076 flat angles C4'-P-C4' energy: -30.383 flat angles P-C4'-P energy: -17.186 tors. eta vs tors. theta energy: -35.269 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -417.274406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.274406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.274406 (E_RNA) where: Base-Base interactions energy: -272.093 where: short stacking energy: -120.961 Base-Backbone interact. energy: -0.321 local terms energy: -144.861091 where: bonds (distance) C4'-P energy: -27.060 bonds (distance) P-C4' energy: -29.748 flat angles C4'-P-C4' energy: -30.356 flat angles P-C4'-P energy: -15.439 tors. eta vs tors. theta energy: -42.257 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: 7, replica: 6 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -308.614075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.614075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.652168 (E_RNA) where: Base-Base interactions energy: -208.318 where: short stacking energy: -81.008 Base-Backbone interact. energy: -0.495 local terms energy: -99.838962 where: bonds (distance) C4'-P energy: -20.400 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -18.895 flat angles P-C4'-P energy: -18.529 tors. eta vs tors. theta energy: -14.532 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -365.323144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.323144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.567367 (E_RNA) where: Base-Base interactions energy: -246.894 where: short stacking energy: -115.325 Base-Backbone interact. energy: -0.622 local terms energy: -118.051843 where: bonds (distance) C4'-P energy: -29.255 bonds (distance) P-C4' energy: -14.470 flat angles C4'-P-C4' energy: -21.900 flat angles P-C4'-P energy: -19.075 tors. eta vs tors. theta energy: -33.353 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -290.303556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.303556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.347905 (E_RNA) where: Base-Base interactions energy: -196.241 where: short stacking energy: -87.762 Base-Backbone interact. energy: 0.422 local terms energy: -94.529409 where: bonds (distance) C4'-P energy: -18.442 bonds (distance) P-C4' energy: -18.870 flat angles C4'-P-C4' energy: -20.801 flat angles P-C4'-P energy: -20.335 tors. eta vs tors. theta energy: -16.081 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: 9 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -285.526771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.526771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.526771 (E_RNA) where: Base-Base interactions energy: -193.461 where: short stacking energy: -84.743 Base-Backbone interact. energy: -0.626 local terms energy: -91.439977 where: bonds (distance) C4'-P energy: -17.664 bonds (distance) P-C4' energy: -24.083 flat angles C4'-P-C4' energy: -20.732 flat angles P-C4'-P energy: -14.996 tors. eta vs tors. theta energy: -13.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -484.892162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.892162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.998946 (E_RNA) where: Base-Base interactions energy: -323.553 where: short stacking energy: -151.306 Base-Backbone interact. energy: -0.575 local terms energy: -160.870127 where: bonds (distance) C4'-P energy: -28.291 bonds (distance) P-C4' energy: -31.154 flat angles C4'-P-C4' energy: -31.349 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -46.833 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: 7 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -484.935010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.935010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.064797 (E_RNA) where: Base-Base interactions energy: -338.537 where: short stacking energy: -153.038 Base-Backbone interact. energy: -0.193 local terms energy: -146.335131 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -26.310 flat angles C4'-P-C4' energy: -28.923 flat angles P-C4'-P energy: -18.311 tors. eta vs tors. theta energy: -48.932 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -483.129541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.129541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.138161 (E_RNA) where: Base-Base interactions energy: -338.432 where: short stacking energy: -160.159 Base-Backbone interact. energy: -0.346 local terms energy: -144.360724 where: bonds (distance) C4'-P energy: -25.729 bonds (distance) P-C4' energy: -26.687 flat angles C4'-P-C4' energy: -28.886 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: -42.987 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -425.402670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.402670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.439041 (E_RNA) where: Base-Base interactions energy: -294.987 where: short stacking energy: -132.759 Base-Backbone interact. energy: 0.293 local terms energy: -130.745369 where: bonds (distance) C4'-P energy: -28.714 bonds (distance) P-C4' energy: -24.455 flat angles C4'-P-C4' energy: -20.916 flat angles P-C4'-P energy: -21.913 tors. eta vs tors. theta energy: -34.748 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -445.256619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.256619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.256619 (E_RNA) where: Base-Base interactions energy: -306.417 where: short stacking energy: -139.952 Base-Backbone interact. energy: -0.006 local terms energy: -138.833549 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -23.524 flat angles C4'-P-C4' energy: -32.317 flat angles P-C4'-P energy: -17.824 tors. eta vs tors. theta energy: -39.480 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: 4 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -400.875586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.875586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.880633 (E_RNA) where: Base-Base interactions energy: -274.068 where: short stacking energy: -125.236 Base-Backbone interact. energy: -0.196 local terms energy: -126.616658 where: bonds (distance) C4'-P energy: -23.911 bonds (distance) P-C4' energy: -23.605 flat angles C4'-P-C4' energy: -26.406 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: -32.847 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -317.921773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.921773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.959123 (E_RNA) where: Base-Base interactions energy: -212.989 where: short stacking energy: -86.075 Base-Backbone interact. energy: -1.210 local terms energy: -103.760333 where: bonds (distance) C4'-P energy: -17.092 bonds (distance) P-C4' energy: -21.836 flat angles C4'-P-C4' energy: -26.931 flat angles P-C4'-P energy: -15.800 tors. eta vs tors. theta energy: -22.101 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -304.167260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.167260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.367843 (E_RNA) where: Base-Base interactions energy: -201.051 where: short stacking energy: -90.155 Base-Backbone interact. energy: 1.520 local terms energy: -104.836976 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -20.043 flat angles C4'-P-C4' energy: -27.907 flat angles P-C4'-P energy: -10.252 tors. eta vs tors. theta energy: -23.324 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -338.532467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.532467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.686668 (E_RNA) where: Base-Base interactions energy: -232.036 where: short stacking energy: -105.675 Base-Backbone interact. energy: 0.257 local terms energy: -106.907765 where: bonds (distance) C4'-P energy: -20.884 bonds (distance) P-C4' energy: -24.048 flat angles C4'-P-C4' energy: -23.246 flat angles P-C4'-P energy: -14.213 tors. eta vs tors. theta energy: -24.517 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: 2 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -275.417496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.417496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.522498 (E_RNA) where: Base-Base interactions energy: -182.448 where: short stacking energy: -85.163 Base-Backbone interact. energy: -0.093 local terms energy: -92.982061 where: bonds (distance) C4'-P energy: -18.606 bonds (distance) P-C4' energy: -22.408 flat angles C4'-P-C4' energy: -20.834 flat angles P-C4'-P energy: -15.005 tors. eta vs tors. theta energy: -16.129 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -489.969144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.969144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.104976 (E_RNA) where: Base-Base interactions energy: -334.705 where: short stacking energy: -158.219 Base-Backbone interact. energy: -0.903 local terms energy: -154.496847 where: bonds (distance) C4'-P energy: -26.494 bonds (distance) P-C4' energy: -25.625 flat angles C4'-P-C4' energy: -32.991 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -46.682 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -481.804260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.804260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.947286 (E_RNA) where: Base-Base interactions energy: -327.209 where: short stacking energy: -151.003 Base-Backbone interact. energy: -0.012 local terms energy: -154.726169 where: bonds (distance) C4'-P energy: -29.180 bonds (distance) P-C4' energy: -29.880 flat angles C4'-P-C4' energy: -24.955 flat angles P-C4'-P energy: -25.037 tors. eta vs tors. theta energy: -45.675 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -487.911737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.911737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.960130 (E_RNA) where: Base-Base interactions energy: -333.893 where: short stacking energy: -157.354 Base-Backbone interact. energy: -0.294 local terms energy: -153.772727 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -24.199 flat angles C4'-P-C4' energy: -33.127 flat angles P-C4'-P energy: -28.366 tors. eta vs tors. theta energy: -46.363 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: 10 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -434.217448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.217448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.351647 (E_RNA) where: Base-Base interactions energy: -282.539 where: short stacking energy: -122.703 Base-Backbone interact. energy: -1.272 local terms energy: -150.540671 where: bonds (distance) C4'-P energy: -22.978 bonds (distance) P-C4' energy: -30.355 flat angles C4'-P-C4' energy: -32.868 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -41.349 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: 1 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -403.292762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.292762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.574501 (E_RNA) where: Base-Base interactions energy: -266.227 where: short stacking energy: -120.965 Base-Backbone interact. energy: -0.591 local terms energy: -136.757108 where: bonds (distance) C4'-P energy: -29.173 bonds (distance) P-C4' energy: -27.826 flat angles C4'-P-C4' energy: -27.404 flat angles P-C4'-P energy: -18.241 tors. eta vs tors. theta energy: -34.114 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -395.751097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.751097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.847079 (E_RNA) where: Base-Base interactions energy: -266.646 where: short stacking energy: -122.857 Base-Backbone interact. energy: -0.428 local terms energy: -128.773286 where: bonds (distance) C4'-P energy: -23.700 bonds (distance) P-C4' energy: -26.530 flat angles C4'-P-C4' energy: -26.827 flat angles P-C4'-P energy: -17.273 tors. eta vs tors. theta energy: -34.444 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: 6 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -327.988732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.988732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.993629 (E_RNA) where: Base-Base interactions energy: -210.907 where: short stacking energy: -105.832 Base-Backbone interact. energy: -0.119 local terms energy: -116.968442 where: bonds (distance) C4'-P energy: -25.690 bonds (distance) P-C4' energy: -21.866 flat angles C4'-P-C4' energy: -28.951 flat angles P-C4'-P energy: -17.023 tors. eta vs tors. theta energy: -23.439 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -345.575136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.575136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.518902 (E_RNA) where: Base-Base interactions energy: -214.953 where: short stacking energy: -100.891 Base-Backbone interact. energy: -0.176 local terms energy: -131.390766 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -28.845 flat angles C4'-P-C4' energy: -25.606 flat angles P-C4'-P energy: -23.595 tors. eta vs tors. theta energy: -28.589 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -284.778783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.778783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.875946 (E_RNA) where: Base-Base interactions energy: -173.486 where: short stacking energy: -77.308 Base-Backbone interact. energy: -0.307 local terms energy: -111.082728 where: bonds (distance) C4'-P energy: -29.688 bonds (distance) P-C4' energy: -26.492 flat angles C4'-P-C4' energy: -21.222 flat angles P-C4'-P energy: -12.896 tors. eta vs tors. theta energy: -20.785 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: 10, replica: 2 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -279.487518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.487518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.491867 (E_RNA) where: Base-Base interactions energy: -181.928 where: short stacking energy: -81.519 Base-Backbone interact. energy: -0.202 local terms energy: -97.361818 where: bonds (distance) C4'-P energy: -19.184 bonds (distance) P-C4' energy: -23.312 flat angles C4'-P-C4' energy: -23.527 flat angles P-C4'-P energy: -12.845 tors. eta vs tors. theta energy: -18.494 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -487.090923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.090923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.095348 (E_RNA) where: Base-Base interactions energy: -332.885 where: short stacking energy: -150.655 Base-Backbone interact. energy: -0.190 local terms energy: -154.020360 where: bonds (distance) C4'-P energy: -29.059 bonds (distance) P-C4' energy: -29.520 flat angles C4'-P-C4' energy: -28.580 flat angles P-C4'-P energy: -21.429 tors. eta vs tors. theta energy: -45.433 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: 364 Temperature: 0.950000 Total energy: -484.119636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.119636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.162088 (E_RNA) where: Base-Base interactions energy: -330.088 where: short stacking energy: -158.052 Base-Backbone interact. energy: -0.043 local terms energy: -154.030824 where: bonds (distance) C4'-P energy: -21.670 bonds (distance) P-C4' energy: -31.630 flat angles C4'-P-C4' energy: -34.391 flat angles P-C4'-P energy: -18.616 tors. eta vs tors. theta energy: -47.724 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: 7 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -478.757016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.757016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.806414 (E_RNA) where: Base-Base interactions energy: -340.112 where: short stacking energy: -155.724 Base-Backbone interact. energy: -0.100 local terms energy: -138.595009 where: bonds (distance) C4'-P energy: -22.990 bonds (distance) P-C4' energy: -22.354 flat angles C4'-P-C4' energy: -27.916 flat angles P-C4'-P energy: -19.946 tors. eta vs tors. theta energy: -45.388 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: 10 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -468.949734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.949734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.962213 (E_RNA) where: Base-Base interactions energy: -314.408 where: short stacking energy: -145.093 Base-Backbone interact. energy: -0.300 local terms energy: -154.254953 where: bonds (distance) C4'-P energy: -24.849 bonds (distance) P-C4' energy: -27.140 flat angles C4'-P-C4' energy: -35.241 flat angles P-C4'-P energy: -22.170 tors. eta vs tors. theta energy: -44.856 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: 364 Temperature: 1.100000 Total energy: -403.661538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.661538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.688244 (E_RNA) where: Base-Base interactions energy: -270.951 where: short stacking energy: -134.296 Base-Backbone interact. energy: -0.017 local terms energy: -132.720255 where: bonds (distance) C4'-P energy: -17.502 bonds (distance) P-C4' energy: -27.928 flat angles C4'-P-C4' energy: -32.391 flat angles P-C4'-P energy: -16.541 tors. eta vs tors. theta energy: -38.358 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: 4 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -419.257687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.257687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.274051 (E_RNA) where: Base-Base interactions energy: -282.221 where: short stacking energy: -138.817 Base-Backbone interact. energy: -0.079 local terms energy: -136.973999 where: bonds (distance) C4'-P energy: -26.062 bonds (distance) P-C4' energy: -24.826 flat angles C4'-P-C4' energy: -24.185 flat angles P-C4'-P energy: -18.807 tors. eta vs tors. theta energy: -43.093 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: 364 Temperature: 1.200000 Total energy: -361.351145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.351145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.351145 (E_RNA) where: Base-Base interactions energy: -240.466 where: short stacking energy: -103.408 Base-Backbone interact. energy: -0.642 local terms energy: -120.242878 where: bonds (distance) C4'-P energy: -24.370 bonds (distance) P-C4' energy: -23.286 flat angles C4'-P-C4' energy: -25.936 flat angles P-C4'-P energy: -16.210 tors. eta vs tors. theta energy: -30.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -320.129901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.129901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.202061 (E_RNA) where: Base-Base interactions energy: -213.858 where: short stacking energy: -97.251 Base-Backbone interact. energy: -0.375 local terms energy: -105.968921 where: bonds (distance) C4'-P energy: -20.190 bonds (distance) P-C4' energy: -24.989 flat angles C4'-P-C4' energy: -26.550 flat angles P-C4'-P energy: -16.864 tors. eta vs tors. theta energy: -17.376 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: 364 Temperature: 1.300000 Total energy: -286.726435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.726435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.897340 (E_RNA) where: Base-Base interactions energy: -179.983 where: short stacking energy: -87.003 Base-Backbone interact. energy: 0.401 local terms energy: -107.315209 where: bonds (distance) C4'-P energy: -22.164 bonds (distance) P-C4' energy: -25.865 flat angles C4'-P-C4' energy: -26.128 flat angles P-C4'-P energy: -12.343 tors. eta vs tors. theta energy: -20.815 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -300.099062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.099062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.115879 (E_RNA) where: Base-Base interactions energy: -199.713 where: short stacking energy: -90.687 Base-Backbone interact. energy: -0.768 local terms energy: -99.635399 where: bonds (distance) C4'-P energy: -22.160 bonds (distance) P-C4' energy: -21.488 flat angles C4'-P-C4' energy: -22.010 flat angles P-C4'-P energy: -12.904 tors. eta vs tors. theta energy: -21.074 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -495.631137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.631137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.684192 (E_RNA) where: Base-Base interactions energy: -338.276 where: short stacking energy: -157.375 Base-Backbone interact. energy: -0.790 local terms energy: -156.618406 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -27.489 flat angles C4'-P-C4' energy: -29.705 flat angles P-C4'-P energy: -25.627 tors. eta vs tors. theta energy: -47.149 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: 3 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -481.621094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.621094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.683206 (E_RNA) where: Base-Base interactions energy: -324.365 where: short stacking energy: -149.776 Base-Backbone interact. energy: -0.002 local terms energy: -157.315613 where: bonds (distance) C4'-P energy: -29.157 bonds (distance) P-C4' energy: -28.192 flat angles C4'-P-C4' energy: -29.396 flat angles P-C4'-P energy: -24.514 tors. eta vs tors. theta energy: -46.057 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: 7 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -474.048134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.048134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.168160 (E_RNA) where: Base-Base interactions energy: -328.254 where: short stacking energy: -148.843 Base-Backbone interact. energy: -0.336 local terms energy: -145.577567 where: bonds (distance) C4'-P energy: -22.953 bonds (distance) P-C4' energy: -32.412 flat angles C4'-P-C4' energy: -28.568 flat angles P-C4'-P energy: -16.036 tors. eta vs tors. theta energy: -45.608 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -474.391859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.391859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.402669 (E_RNA) where: Base-Base interactions energy: -318.344 where: short stacking energy: -147.202 Base-Backbone interact. energy: -0.048 local terms energy: -156.010775 where: bonds (distance) C4'-P energy: -30.552 bonds (distance) P-C4' energy: -28.863 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: -45.399 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -415.536594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.536594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.742895 (E_RNA) where: Base-Base interactions energy: -288.585 where: short stacking energy: -137.355 Base-Backbone interact. energy: -0.635 local terms energy: -126.522768 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -22.604 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -13.540 tors. eta vs tors. theta energy: -36.111 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -372.632368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.632368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.659175 (E_RNA) where: Base-Base interactions energy: -250.798 where: short stacking energy: -110.614 Base-Backbone interact. energy: -1.571 local terms energy: -120.290892 where: bonds (distance) C4'-P energy: -20.192 bonds (distance) P-C4' energy: -25.039 flat angles C4'-P-C4' energy: -28.573 flat angles P-C4'-P energy: -18.881 tors. eta vs tors. theta energy: -27.606 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: 365 Temperature: 1.200000 Total energy: -382.527283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.527283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.632728 (E_RNA) where: Base-Base interactions energy: -256.972 where: short stacking energy: -120.434 Base-Backbone interact. energy: -0.253 local terms energy: -125.407541 where: bonds (distance) C4'-P energy: -21.732 bonds (distance) P-C4' energy: -27.083 flat angles C4'-P-C4' energy: -24.843 flat angles P-C4'-P energy: -19.928 tors. eta vs tors. theta energy: -31.821 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: 2 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -305.194585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.194585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.228184 (E_RNA) where: Base-Base interactions energy: -201.231 where: short stacking energy: -97.347 Base-Backbone interact. energy: -0.526 local terms energy: -103.470590 where: bonds (distance) C4'-P energy: -21.145 bonds (distance) P-C4' energy: -22.105 flat angles C4'-P-C4' energy: -26.146 flat angles P-C4'-P energy: -12.845 tors. eta vs tors. theta energy: -21.231 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: 6 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -319.879029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.879029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.894639 (E_RNA) where: Base-Base interactions energy: -223.025 where: short stacking energy: -106.477 Base-Backbone interact. energy: -0.705 local terms energy: -96.164831 where: bonds (distance) C4'-P energy: -11.324 bonds (distance) P-C4' energy: -19.312 flat angles C4'-P-C4' energy: -25.472 flat angles P-C4'-P energy: -17.214 tors. eta vs tors. theta energy: -22.843 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -279.633397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.633397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.828358 (E_RNA) where: Base-Base interactions energy: -180.654 where: short stacking energy: -76.989 Base-Backbone interact. energy: -0.330 local terms energy: -98.844612 where: bonds (distance) C4'-P energy: -20.731 bonds (distance) P-C4' energy: -25.659 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -13.754 tors. eta vs tors. theta energy: -9.527 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -494.621856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.621856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.669296 (E_RNA) where: Base-Base interactions energy: -338.235 where: short stacking energy: -152.595 Base-Backbone interact. energy: -0.103 local terms energy: -156.331376 where: bonds (distance) C4'-P energy: -28.936 bonds (distance) P-C4' energy: -27.177 flat angles C4'-P-C4' energy: -30.346 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -47.243 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: 5 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -484.477776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.477776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.680682 (E_RNA) where: Base-Base interactions energy: -325.899 where: short stacking energy: -155.493 Base-Backbone interact. energy: -2.529 local terms energy: -156.253028 where: bonds (distance) C4'-P energy: -28.129 bonds (distance) P-C4' energy: -30.763 flat angles C4'-P-C4' energy: -31.854 flat angles P-C4'-P energy: -19.001 tors. eta vs tors. theta energy: -46.505 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -472.885229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.885229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.898526 (E_RNA) where: Base-Base interactions energy: -324.576 where: short stacking energy: -151.614 Base-Backbone interact. energy: -0.333 local terms energy: -147.988930 where: bonds (distance) C4'-P energy: -27.619 bonds (distance) P-C4' energy: -22.748 flat angles C4'-P-C4' energy: -30.447 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -45.007 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -456.624566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.624566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.627765 (E_RNA) where: Base-Base interactions energy: -317.942 where: short stacking energy: -141.487 Base-Backbone interact. energy: -0.166 local terms energy: -138.519800 where: bonds (distance) C4'-P energy: -29.041 bonds (distance) P-C4' energy: -24.899 flat angles C4'-P-C4' energy: -26.597 flat angles P-C4'-P energy: -18.124 tors. eta vs tors. theta energy: -39.859 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -411.613091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.613091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.674693 (E_RNA) where: Base-Base interactions energy: -275.267 where: short stacking energy: -123.568 Base-Backbone interact. energy: -0.068 local terms energy: -136.340083 where: bonds (distance) C4'-P energy: -22.713 bonds (distance) P-C4' energy: -25.453 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -22.509 tors. eta vs tors. theta energy: -34.582 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -417.017976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.017976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.259273 (E_RNA) where: Base-Base interactions energy: -286.127 where: short stacking energy: -134.114 Base-Backbone interact. energy: -0.103 local terms energy: -131.028981 where: bonds (distance) C4'-P energy: -14.790 bonds (distance) P-C4' energy: -24.434 flat angles C4'-P-C4' energy: -27.232 flat angles P-C4'-P energy: -23.119 tors. eta vs tors. theta energy: -41.453 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: 366 Temperature: 1.200000 Total energy: -396.850115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.850115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.922584 (E_RNA) where: Base-Base interactions energy: -266.077 where: short stacking energy: -117.442 Base-Backbone interact. energy: -0.129 local terms energy: -130.716919 where: bonds (distance) C4'-P energy: -26.255 bonds (distance) P-C4' energy: -28.905 flat angles C4'-P-C4' energy: -27.832 flat angles P-C4'-P energy: -15.491 tors. eta vs tors. theta energy: -32.235 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -289.496243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.496243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.597980 (E_RNA) where: Base-Base interactions energy: -185.457 where: short stacking energy: -79.236 Base-Backbone interact. energy: -0.239 local terms energy: -103.901515 where: bonds (distance) C4'-P energy: -25.326 bonds (distance) P-C4' energy: -21.295 flat angles C4'-P-C4' energy: -18.621 flat angles P-C4'-P energy: -17.722 tors. eta vs tors. theta energy: -20.938 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -325.910420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.910420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.960329 (E_RNA) where: Base-Base interactions energy: -206.531 where: short stacking energy: -94.678 Base-Backbone interact. energy: -1.260 local terms energy: -118.169860 where: bonds (distance) C4'-P energy: -25.107 bonds (distance) P-C4' energy: -26.689 flat angles C4'-P-C4' energy: -28.368 flat angles P-C4'-P energy: -22.202 tors. eta vs tors. theta energy: -15.804 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -273.422576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.422576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.503363 (E_RNA) where: Base-Base interactions energy: -167.112 where: short stacking energy: -71.710 Base-Backbone interact. energy: 0.751 local terms energy: -107.142179 where: bonds (distance) C4'-P energy: -21.426 bonds (distance) P-C4' energy: -28.227 flat angles C4'-P-C4' energy: -24.980 flat angles P-C4'-P energy: -14.530 tors. eta vs tors. theta energy: -17.978 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: 3 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -491.623534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.623534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.646458 (E_RNA) where: Base-Base interactions energy: -338.292 where: short stacking energy: -146.464 Base-Backbone interact. energy: -0.103 local terms energy: -153.250894 where: bonds (distance) C4'-P energy: -27.912 bonds (distance) P-C4' energy: -28.066 flat angles C4'-P-C4' energy: -31.833 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: -46.195 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -480.698442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.698442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.726282 (E_RNA) where: Base-Base interactions energy: -330.812 where: short stacking energy: -149.991 Base-Backbone interact. energy: -1.445 local terms energy: -148.469484 where: bonds (distance) C4'-P energy: -26.817 bonds (distance) P-C4' energy: -28.874 flat angles C4'-P-C4' energy: -33.596 flat angles P-C4'-P energy: -17.656 tors. eta vs tors. theta energy: -41.527 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -485.839657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.839657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.971156 (E_RNA) where: Base-Base interactions energy: -331.875 where: short stacking energy: -152.167 Base-Backbone interact. energy: -0.830 local terms energy: -153.266756 where: bonds (distance) C4'-P energy: -30.018 bonds (distance) P-C4' energy: -24.104 flat angles C4'-P-C4' energy: -31.302 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -44.608 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: 367 Temperature: 1.050000 Total energy: -462.785242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.785242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.857712 (E_RNA) where: Base-Base interactions energy: -319.384 where: short stacking energy: -147.908 Base-Backbone interact. energy: -0.003 local terms energy: -143.470797 where: bonds (distance) C4'-P energy: -26.529 bonds (distance) P-C4' energy: -30.809 flat angles C4'-P-C4' energy: -21.808 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -44.181 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -423.570020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.570020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.764814 (E_RNA) where: Base-Base interactions energy: -282.776 where: short stacking energy: -126.024 Base-Backbone interact. energy: -0.751 local terms energy: -140.237431 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -23.993 flat angles C4'-P-C4' energy: -29.376 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -40.564 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: 4 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -451.945247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.945247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.350866 (E_RNA) where: Base-Base interactions energy: -318.592 where: short stacking energy: -140.897 Base-Backbone interact. energy: -0.336 local terms energy: -133.422999 where: bonds (distance) C4'-P energy: -27.023 bonds (distance) P-C4' energy: -18.669 flat angles C4'-P-C4' energy: -28.385 flat angles P-C4'-P energy: -13.364 tors. eta vs tors. theta energy: -45.982 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -397.632234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.632234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.731667 (E_RNA) where: Base-Base interactions energy: -266.747 where: short stacking energy: -114.948 Base-Backbone interact. energy: 0.373 local terms energy: -131.358481 where: bonds (distance) C4'-P energy: -25.700 bonds (distance) P-C4' energy: -27.921 flat angles C4'-P-C4' energy: -26.912 flat angles P-C4'-P energy: -17.862 tors. eta vs tors. theta energy: -32.964 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -321.825171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.825171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.209870 (E_RNA) where: Base-Base interactions energy: -216.827 where: short stacking energy: -99.333 Base-Backbone interact. energy: -0.599 local terms energy: -104.784479 where: bonds (distance) C4'-P energy: -21.864 bonds (distance) P-C4' energy: -25.355 flat angles C4'-P-C4' energy: -20.305 flat angles P-C4'-P energy: -16.322 tors. eta vs tors. theta energy: -20.937 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: 2 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -289.833875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.833875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.253301 (E_RNA) where: Base-Base interactions energy: -182.116 where: short stacking energy: -83.328 Base-Backbone interact. energy: -0.849 local terms energy: -107.288264 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -29.736 flat angles C4'-P-C4' energy: -20.463 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: -15.053 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: 10, replica: 8 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -294.408294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.408294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.469362 (E_RNA) where: Base-Base interactions energy: -188.884 where: short stacking energy: -84.590 Base-Backbone interact. energy: -0.043 local terms energy: -105.542474 where: bonds (distance) C4'-P energy: -25.731 bonds (distance) P-C4' energy: -22.229 flat angles C4'-P-C4' energy: -25.463 flat angles P-C4'-P energy: -12.345 tors. eta vs tors. theta energy: -19.774 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: 3 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -487.355551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.355551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.411850 (E_RNA) where: Base-Base interactions energy: -330.237 where: short stacking energy: -154.195 Base-Backbone interact. energy: 0.273 local terms energy: -157.447964 where: bonds (distance) C4'-P energy: -22.664 bonds (distance) P-C4' energy: -31.487 flat angles C4'-P-C4' energy: -34.183 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -45.374 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: 368 Temperature: 0.950000 Total energy: -479.591931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.591931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.607867 (E_RNA) where: Base-Base interactions energy: -323.296 where: short stacking energy: -154.643 Base-Backbone interact. energy: -0.346 local terms energy: -155.966271 where: bonds (distance) C4'-P energy: -26.150 bonds (distance) P-C4' energy: -30.156 flat angles C4'-P-C4' energy: -32.399 flat angles P-C4'-P energy: -18.237 tors. eta vs tors. theta energy: -49.024 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: 3, replica: 10 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -470.699651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.699651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.760456 (E_RNA) where: Base-Base interactions energy: -331.098 where: short stacking energy: -148.628 Base-Backbone interact. energy: -0.408 local terms energy: -139.254250 where: bonds (distance) C4'-P energy: -28.273 bonds (distance) P-C4' energy: -19.656 flat angles C4'-P-C4' energy: -29.109 flat angles P-C4'-P energy: -18.385 tors. eta vs tors. theta energy: -43.831 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -474.268971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.268971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.285966 (E_RNA) where: Base-Base interactions energy: -332.807 where: short stacking energy: -148.836 Base-Backbone interact. energy: -0.049 local terms energy: -141.430702 where: bonds (distance) C4'-P energy: -26.074 bonds (distance) P-C4' energy: -21.581 flat angles C4'-P-C4' energy: -30.136 flat angles P-C4'-P energy: -20.347 tors. eta vs tors. theta energy: -43.292 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: 368 Temperature: 1.100000 Total energy: -456.520268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.520268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.845389 (E_RNA) where: Base-Base interactions energy: -319.415 where: short stacking energy: -147.365 Base-Backbone interact. energy: -0.048 local terms energy: -137.382016 where: bonds (distance) C4'-P energy: -17.702 bonds (distance) P-C4' energy: -27.410 flat angles C4'-P-C4' energy: -32.013 flat angles P-C4'-P energy: -12.451 tors. eta vs tors. theta energy: -47.806 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -410.469634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.469634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.563535 (E_RNA) where: Base-Base interactions energy: -282.537 where: short stacking energy: -127.017 Base-Backbone interact. energy: -0.060 local terms energy: -127.966643 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -27.320 flat angles C4'-P-C4' energy: -21.389 flat angles P-C4'-P energy: -20.249 tors. eta vs tors. theta energy: -33.929 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -390.860548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.860548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.063880 (E_RNA) where: Base-Base interactions energy: -268.366 where: short stacking energy: -117.051 Base-Backbone interact. energy: -0.140 local terms energy: -122.556944 where: bonds (distance) C4'-P energy: -20.877 bonds (distance) P-C4' energy: -23.763 flat angles C4'-P-C4' energy: -28.503 flat angles P-C4'-P energy: -19.108 tors. eta vs tors. theta energy: -30.305 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -331.120025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.120025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.202332 (E_RNA) where: Base-Base interactions energy: -217.224 where: short stacking energy: -85.579 Base-Backbone interact. energy: -1.154 local terms energy: -112.825081 where: bonds (distance) C4'-P energy: -27.698 bonds (distance) P-C4' energy: -22.716 flat angles C4'-P-C4' energy: -28.347 flat angles P-C4'-P energy: -14.463 tors. eta vs tors. theta energy: -19.601 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -281.481980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.481980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.640855 (E_RNA) where: Base-Base interactions energy: -180.735 where: short stacking energy: -77.016 Base-Backbone interact. energy: -0.521 local terms energy: -100.384835 where: bonds (distance) C4'-P energy: -20.306 bonds (distance) P-C4' energy: -21.552 flat angles C4'-P-C4' energy: -29.475 flat angles P-C4'-P energy: -11.596 tors. eta vs tors. theta energy: -17.456 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: 8 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -283.899539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.899539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.030587 (E_RNA) where: Base-Base interactions energy: -185.970 where: short stacking energy: -88.025 Base-Backbone interact. energy: 0.592 local terms energy: -98.652029 where: bonds (distance) C4'-P energy: -18.350 bonds (distance) P-C4' energy: -25.372 flat angles C4'-P-C4' energy: -19.255 flat angles P-C4'-P energy: -13.870 tors. eta vs tors. theta energy: -21.805 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: 3 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -494.994438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.994438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.002379 (E_RNA) where: Base-Base interactions energy: -341.411 where: short stacking energy: -157.717 Base-Backbone interact. energy: 0.074 local terms energy: -153.665139 where: bonds (distance) C4'-P energy: -29.174 bonds (distance) P-C4' energy: -24.030 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -25.032 tors. eta vs tors. theta energy: -44.044 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -485.228212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.228212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.278432 (E_RNA) where: Base-Base interactions energy: -335.294 where: short stacking energy: -156.145 Base-Backbone interact. energy: -0.038 local terms energy: -149.945842 where: bonds (distance) C4'-P energy: -27.309 bonds (distance) P-C4' energy: -29.828 flat angles C4'-P-C4' energy: -27.998 flat angles P-C4'-P energy: -21.227 tors. eta vs tors. theta energy: -43.584 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: 5 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -471.555759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.555759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.562363 (E_RNA) where: Base-Base interactions energy: -326.278 where: short stacking energy: -149.088 Base-Backbone interact. energy: -0.592 local terms energy: -144.692862 where: bonds (distance) C4'-P energy: -26.001 bonds (distance) P-C4' energy: -22.980 flat angles C4'-P-C4' energy: -30.970 flat angles P-C4'-P energy: -21.733 tors. eta vs tors. theta energy: -43.010 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -472.256657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.256657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.350288 (E_RNA) where: Base-Base interactions energy: -315.471 where: short stacking energy: -146.855 Base-Backbone interact. energy: 0.826 local terms energy: -157.705513 where: bonds (distance) C4'-P energy: -27.057 bonds (distance) P-C4' energy: -29.792 flat angles C4'-P-C4' energy: -34.005 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: -44.366 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: 4 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -398.907269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.907269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.987593 (E_RNA) where: Base-Base interactions energy: -255.235 where: short stacking energy: -124.169 Base-Backbone interact. energy: -0.147 local terms energy: -143.606127 where: bonds (distance) C4'-P energy: -31.022 bonds (distance) P-C4' energy: -30.826 flat angles C4'-P-C4' energy: -27.641 flat angles P-C4'-P energy: -18.093 tors. eta vs tors. theta energy: -36.024 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: 6, replica: 9 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -406.207456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.207456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.360963 (E_RNA) where: Base-Base interactions energy: -271.042 where: short stacking energy: -125.504 Base-Backbone interact. energy: 0.091 local terms energy: -135.409371 where: bonds (distance) C4'-P energy: -22.875 bonds (distance) P-C4' energy: -30.098 flat angles C4'-P-C4' energy: -24.904 flat angles P-C4'-P energy: -20.706 tors. eta vs tors. theta energy: -36.826 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: 1 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -392.104340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.104340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.188834 (E_RNA) where: Base-Base interactions energy: -262.171 where: short stacking energy: -118.324 Base-Backbone interact. energy: -0.768 local terms energy: -129.250064 where: bonds (distance) C4'-P energy: -21.205 bonds (distance) P-C4' energy: -27.782 flat angles C4'-P-C4' energy: -22.470 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -36.294 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -351.370155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.370155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.672232 (E_RNA) where: Base-Base interactions energy: -233.448 where: short stacking energy: -111.146 Base-Backbone interact. energy: -0.156 local terms energy: -118.067863 where: bonds (distance) C4'-P energy: -25.737 bonds (distance) P-C4' energy: -21.185 flat angles C4'-P-C4' energy: -22.761 flat angles P-C4'-P energy: -16.242 tors. eta vs tors. theta energy: -32.143 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: 9, replica: 2 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -282.981571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.981571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.073115 (E_RNA) where: Base-Base interactions energy: -189.185 where: short stacking energy: -79.678 Base-Backbone interact. energy: 1.265 local terms energy: -95.153708 where: bonds (distance) C4'-P energy: -14.876 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -25.856 flat angles P-C4'-P energy: -12.211 tors. eta vs tors. theta energy: -14.416 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: 8 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -275.922788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.922788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.079659 (E_RNA) where: Base-Base interactions energy: -175.466 where: short stacking energy: -93.513 Base-Backbone interact. energy: -1.333 local terms energy: -99.280931 where: bonds (distance) C4'-P energy: -18.851 bonds (distance) P-C4' energy: -18.498 flat angles C4'-P-C4' energy: -24.951 flat angles P-C4'-P energy: -16.631 tors. eta vs tors. theta energy: -20.350 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -490.399297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.399297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.513214 (E_RNA) where: Base-Base interactions energy: -336.177 where: short stacking energy: -156.256 Base-Backbone interact. energy: -0.040 local terms energy: -154.296847 where: bonds (distance) C4'-P energy: -24.108 bonds (distance) P-C4' energy: -31.213 flat angles C4'-P-C4' energy: -29.792 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: -45.341 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: 3 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -477.363567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.363567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.384195 (E_RNA) where: Base-Base interactions energy: -332.710 where: short stacking energy: -154.744 Base-Backbone interact. energy: -0.750 local terms energy: -143.923797 where: bonds (distance) C4'-P energy: -20.915 bonds (distance) P-C4' energy: -28.287 flat angles C4'-P-C4' energy: -26.150 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -45.611 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: 370 Temperature: 1.000000 Total energy: -473.149025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.149025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.611608 (E_RNA) where: Base-Base interactions energy: -326.121 where: short stacking energy: -152.990 Base-Backbone interact. energy: -0.294 local terms energy: -147.197015 where: bonds (distance) C4'-P energy: -27.732 bonds (distance) P-C4' energy: -20.897 flat angles C4'-P-C4' energy: -29.906 flat angles P-C4'-P energy: -23.141 tors. eta vs tors. theta energy: -45.521 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -473.319512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.319512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.364988 (E_RNA) where: Base-Base interactions energy: -328.267 where: short stacking energy: -147.823 Base-Backbone interact. energy: -0.002 local terms energy: -145.096025 where: bonds (distance) C4'-P energy: -21.721 bonds (distance) P-C4' energy: -25.818 flat angles C4'-P-C4' energy: -33.588 flat angles P-C4'-P energy: -18.571 tors. eta vs tors. theta energy: -45.398 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -466.423703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.423703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.452823 (E_RNA) where: Base-Base interactions energy: -313.821 where: short stacking energy: -144.080 Base-Backbone interact. energy: -0.015 local terms energy: -152.616450 where: bonds (distance) C4'-P energy: -27.981 bonds (distance) P-C4' energy: -27.714 flat angles C4'-P-C4' energy: -28.656 flat angles P-C4'-P energy: -21.092 tors. eta vs tors. theta energy: -47.173 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -397.390710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.390710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.475945 (E_RNA) where: Base-Base interactions energy: -263.981 where: short stacking energy: -121.384 Base-Backbone interact. energy: -0.325 local terms energy: -133.169754 where: bonds (distance) C4'-P energy: -20.499 bonds (distance) P-C4' energy: -24.785 flat angles C4'-P-C4' energy: -30.917 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: -35.034 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -393.014893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.014893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.211164 (E_RNA) where: Base-Base interactions energy: -264.099 where: short stacking energy: -116.260 Base-Backbone interact. energy: 1.122 local terms energy: -130.234520 where: bonds (distance) C4'-P energy: -28.945 bonds (distance) P-C4' energy: -25.027 flat angles C4'-P-C4' energy: -21.140 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -30.322 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: 8, replica: 6 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -358.580132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.580132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.617928 (E_RNA) where: Base-Base interactions energy: -252.060 where: short stacking energy: -109.720 Base-Backbone interact. energy: -1.299 local terms energy: -105.258641 where: bonds (distance) C4'-P energy: -20.298 bonds (distance) P-C4' energy: -26.315 flat angles C4'-P-C4' energy: -22.581 flat angles P-C4'-P energy: -8.786 tors. eta vs tors. theta energy: -27.279 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -312.033393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.033393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.033864 (E_RNA) where: Base-Base interactions energy: -211.695 where: short stacking energy: -89.536 Base-Backbone interact. energy: 0.335 local terms energy: -100.673206 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -20.832 flat angles C4'-P-C4' energy: -27.614 flat angles P-C4'-P energy: -15.321 tors. eta vs tors. theta energy: -14.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -277.005388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.005388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.012956 (E_RNA) where: Base-Base interactions energy: -176.613 where: short stacking energy: -79.277 Base-Backbone interact. energy: -0.968 local terms energy: -99.432369 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -17.465 flat angles C4'-P-C4' energy: -26.644 flat angles P-C4'-P energy: -17.561 tors. eta vs tors. theta energy: -14.298 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -496.152979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.152979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.251380 (E_RNA) where: Base-Base interactions energy: -333.190 where: short stacking energy: -153.775 Base-Backbone interact. energy: -0.218 local terms energy: -162.843147 where: bonds (distance) C4'-P energy: -23.935 bonds (distance) P-C4' energy: -32.652 flat angles C4'-P-C4' energy: -33.134 flat angles P-C4'-P energy: -24.997 tors. eta vs tors. theta energy: -48.125 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: 3 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -474.508417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.508417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.684324 (E_RNA) where: Base-Base interactions energy: -328.011 where: short stacking energy: -150.872 Base-Backbone interact. energy: -0.342 local terms energy: -146.331065 where: bonds (distance) C4'-P energy: -24.614 bonds (distance) P-C4' energy: -25.418 flat angles C4'-P-C4' energy: -30.181 flat angles P-C4'-P energy: -22.243 tors. eta vs tors. theta energy: -43.875 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: 7 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -481.855129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.855129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.889344 (E_RNA) where: Base-Base interactions energy: -326.220 where: short stacking energy: -149.007 Base-Backbone interact. energy: -0.000 local terms energy: -155.668671 where: bonds (distance) C4'-P energy: -28.651 bonds (distance) P-C4' energy: -32.290 flat angles C4'-P-C4' energy: -29.374 flat angles P-C4'-P energy: -22.619 tors. eta vs tors. theta energy: -42.735 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: 371 Temperature: 1.050000 Total energy: -458.391843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.391843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.464763 (E_RNA) where: Base-Base interactions energy: -311.130 where: short stacking energy: -142.773 Base-Backbone interact. energy: -0.337 local terms energy: -146.998610 where: bonds (distance) C4'-P energy: -29.600 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -30.245 flat angles P-C4'-P energy: -15.942 tors. eta vs tors. theta energy: -42.570 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: 5 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -468.237428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.237428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.349903 (E_RNA) where: Base-Base interactions energy: -326.822 where: short stacking energy: -147.537 Base-Backbone interact. energy: -0.046 local terms energy: -141.482525 where: bonds (distance) C4'-P energy: -19.429 bonds (distance) P-C4' energy: -28.215 flat angles C4'-P-C4' energy: -27.187 flat angles P-C4'-P energy: -20.366 tors. eta vs tors. theta energy: -46.285 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -397.324007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.324007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.410989 (E_RNA) where: Base-Base interactions energy: -274.590 where: short stacking energy: -130.354 Base-Backbone interact. energy: -0.272 local terms energy: -122.549207 where: bonds (distance) C4'-P energy: -21.614 bonds (distance) P-C4' energy: -22.661 flat angles C4'-P-C4' energy: -29.682 flat angles P-C4'-P energy: -16.649 tors. eta vs tors. theta energy: -31.943 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: 4 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -381.664523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.664523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.664523 (E_RNA) where: Base-Base interactions energy: -276.487 where: short stacking energy: -116.908 Base-Backbone interact. energy: -0.320 local terms energy: -104.857667 where: bonds (distance) C4'-P energy: -12.397 bonds (distance) P-C4' energy: -22.276 flat angles C4'-P-C4' energy: -24.934 flat angles P-C4'-P energy: -9.114 tors. eta vs tors. theta energy: -36.136 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: 8, replica: 2 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -323.542852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.542852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.542852 (E_RNA) where: Base-Base interactions energy: -216.194 where: short stacking energy: -98.582 Base-Backbone interact. energy: -0.678 local terms energy: -106.670729 where: bonds (distance) C4'-P energy: -22.548 bonds (distance) P-C4' energy: -23.541 flat angles C4'-P-C4' energy: -26.189 flat angles P-C4'-P energy: -18.922 tors. eta vs tors. theta energy: -15.471 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: 9, replica: 6 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -314.675630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.675630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.818806 (E_RNA) where: Base-Base interactions energy: -208.293 where: short stacking energy: -93.778 Base-Backbone interact. energy: 0.564 local terms energy: -107.089560 where: bonds (distance) C4'-P energy: -17.437 bonds (distance) P-C4' energy: -24.797 flat angles C4'-P-C4' energy: -24.329 flat angles P-C4'-P energy: -17.787 tors. eta vs tors. theta energy: -22.740 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: 8 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -249.786780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.786780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.220423 (E_RNA) where: Base-Base interactions energy: -157.989 where: short stacking energy: -62.874 Base-Backbone interact. energy: -0.168 local terms energy: -92.063847 where: bonds (distance) C4'-P energy: -16.756 bonds (distance) P-C4' energy: -25.798 flat angles C4'-P-C4' energy: -23.660 flat angles P-C4'-P energy: -19.015 tors. eta vs tors. theta energy: -6.835 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -489.807195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.807195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.848701 (E_RNA) where: Base-Base interactions energy: -336.483 where: short stacking energy: -158.355 Base-Backbone interact. energy: -0.586 local terms energy: -152.779904 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -32.359 flat angles C4'-P-C4' energy: -29.754 flat angles P-C4'-P energy: -22.233 tors. eta vs tors. theta energy: -45.726 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -480.316467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.316467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.361496 (E_RNA) where: Base-Base interactions energy: -343.001 where: short stacking energy: -154.221 Base-Backbone interact. energy: -0.087 local terms energy: -137.274197 where: bonds (distance) C4'-P energy: -16.578 bonds (distance) P-C4' energy: -21.140 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -24.696 tors. eta vs tors. theta energy: -44.982 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -475.375879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.375879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.444636 (E_RNA) where: Base-Base interactions energy: -323.981 where: short stacking energy: -151.126 Base-Backbone interact. energy: -0.292 local terms energy: -151.171611 where: bonds (distance) C4'-P energy: -24.838 bonds (distance) P-C4' energy: -30.939 flat angles C4'-P-C4' energy: -30.151 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -43.095 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -453.382409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.382409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.533038 (E_RNA) where: Base-Base interactions energy: -304.050 where: short stacking energy: -130.824 Base-Backbone interact. energy: -0.436 local terms energy: -149.046485 where: bonds (distance) C4'-P energy: -31.378 bonds (distance) P-C4' energy: -30.199 flat angles C4'-P-C4' energy: -28.086 flat angles P-C4'-P energy: -22.088 tors. eta vs tors. theta energy: -37.295 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -424.771664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.771664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.853659 (E_RNA) where: Base-Base interactions energy: -291.230 where: short stacking energy: -137.837 Base-Backbone interact. energy: -0.074 local terms energy: -133.549255 where: bonds (distance) C4'-P energy: -19.180 bonds (distance) P-C4' energy: -19.449 flat angles C4'-P-C4' energy: -28.550 flat angles P-C4'-P energy: -25.491 tors. eta vs tors. theta energy: -40.879 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: 372 Temperature: 1.150000 Total energy: -440.906027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.906027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.963220 (E_RNA) where: Base-Base interactions energy: -300.073 where: short stacking energy: -132.839 Base-Backbone interact. energy: -0.266 local terms energy: -140.624112 where: bonds (distance) C4'-P energy: -25.620 bonds (distance) P-C4' energy: -27.860 flat angles C4'-P-C4' energy: -28.453 flat angles P-C4'-P energy: -19.021 tors. eta vs tors. theta energy: -39.670 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: 2 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -367.856383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.856383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.873121 (E_RNA) where: Base-Base interactions energy: -250.526 where: short stacking energy: -117.119 Base-Backbone interact. energy: 3.981 local terms energy: -121.328085 where: bonds (distance) C4'-P energy: -25.177 bonds (distance) P-C4' energy: -19.719 flat angles C4'-P-C4' energy: -28.194 flat angles P-C4'-P energy: -18.933 tors. eta vs tors. theta energy: -29.305 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -356.845101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.845101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.029728 (E_RNA) where: Base-Base interactions energy: -241.680 where: short stacking energy: -117.231 Base-Backbone interact. energy: -0.007 local terms energy: -115.343186 where: bonds (distance) C4'-P energy: -20.030 bonds (distance) P-C4' energy: -26.155 flat angles C4'-P-C4' energy: -25.848 flat angles P-C4'-P energy: -13.939 tors. eta vs tors. theta energy: -29.371 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: 6 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -304.260660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.260660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.386421 (E_RNA) where: Base-Base interactions energy: -201.676 where: short stacking energy: -92.964 Base-Backbone interact. energy: -0.701 local terms energy: -102.009889 where: bonds (distance) C4'-P energy: -27.095 bonds (distance) P-C4' energy: -20.615 flat angles C4'-P-C4' energy: -20.796 flat angles P-C4'-P energy: -11.929 tors. eta vs tors. theta energy: -21.575 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: 10, replica: 8 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -279.201212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.201212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.304134 (E_RNA) where: Base-Base interactions energy: -174.404 where: short stacking energy: -92.028 Base-Backbone interact. energy: -0.204 local terms energy: -104.695646 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -23.783 flat angles C4'-P-C4' energy: -22.712 flat angles P-C4'-P energy: -10.594 tors. eta vs tors. theta energy: -21.505 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: 3 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -488.495279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.495279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.512600 (E_RNA) where: Base-Base interactions energy: -330.294 where: short stacking energy: -146.144 Base-Backbone interact. energy: -0.002 local terms energy: -158.216835 where: bonds (distance) C4'-P energy: -29.377 bonds (distance) P-C4' energy: -32.860 flat angles C4'-P-C4' energy: -32.313 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -42.145 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: 7 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -482.479962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.479962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.485254 (E_RNA) where: Base-Base interactions energy: -328.356 where: short stacking energy: -153.797 Base-Backbone interact. energy: -0.005 local terms energy: -154.124047 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -25.354 flat angles C4'-P-C4' energy: -33.807 flat angles P-C4'-P energy: -23.098 tors. eta vs tors. theta energy: -46.211 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -473.803946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.803946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.874605 (E_RNA) where: Base-Base interactions energy: -332.048 where: short stacking energy: -152.363 Base-Backbone interact. energy: -0.247 local terms energy: -141.580151 where: bonds (distance) C4'-P energy: -23.049 bonds (distance) P-C4' energy: -25.433 flat angles C4'-P-C4' energy: -24.911 flat angles P-C4'-P energy: -19.643 tors. eta vs tors. theta energy: -48.545 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: 9 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -465.899229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.899229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.012141 (E_RNA) where: Base-Base interactions energy: -320.346 where: short stacking energy: -147.623 Base-Backbone interact. energy: 0.008 local terms energy: -145.674795 where: bonds (distance) C4'-P energy: -25.628 bonds (distance) P-C4' energy: -21.210 flat angles C4'-P-C4' energy: -32.983 flat angles P-C4'-P energy: -19.860 tors. eta vs tors. theta energy: -45.992 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -452.466069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.466069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.556398 (E_RNA) where: Base-Base interactions energy: -314.396 where: short stacking energy: -145.012 Base-Backbone interact. energy: 0.046 local terms energy: -138.206680 where: bonds (distance) C4'-P energy: -20.695 bonds (distance) P-C4' energy: -26.534 flat angles C4'-P-C4' energy: -30.855 flat angles P-C4'-P energy: -17.509 tors. eta vs tors. theta energy: -42.614 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: 373 Temperature: 1.150000 Total energy: -445.141462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.141462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.212841 (E_RNA) where: Base-Base interactions energy: -304.076 where: short stacking energy: -145.299 Base-Backbone interact. energy: -0.034 local terms energy: -141.102932 where: bonds (distance) C4'-P energy: -25.116 bonds (distance) P-C4' energy: -18.368 flat angles C4'-P-C4' energy: -30.372 flat angles P-C4'-P energy: -22.362 tors. eta vs tors. theta energy: -44.885 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -366.461574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.461574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.550642 (E_RNA) where: Base-Base interactions energy: -253.449 where: short stacking energy: -108.511 Base-Backbone interact. energy: -0.792 local terms energy: -112.308830 where: bonds (distance) C4'-P energy: -22.664 bonds (distance) P-C4' energy: -21.261 flat angles C4'-P-C4' energy: -26.262 flat angles P-C4'-P energy: -12.246 tors. eta vs tors. theta energy: -29.875 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: 4 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -358.815166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.815166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.128694 (E_RNA) where: Base-Base interactions energy: -252.221 where: short stacking energy: -120.199 Base-Backbone interact. energy: 0.567 local terms energy: -107.474266 where: bonds (distance) C4'-P energy: -22.163 bonds (distance) P-C4' energy: -16.168 flat angles C4'-P-C4' energy: -22.559 flat angles P-C4'-P energy: -18.547 tors. eta vs tors. theta energy: -28.037 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: 9, replica: 6 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -275.143050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.143050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.172061 (E_RNA) where: Base-Base interactions energy: -185.574 where: short stacking energy: -80.010 Base-Backbone interact. energy: -0.128 local terms energy: -89.469935 where: bonds (distance) C4'-P energy: -20.590 bonds (distance) P-C4' energy: -14.881 flat angles C4'-P-C4' energy: -24.900 flat angles P-C4'-P energy: -17.861 tors. eta vs tors. theta energy: -11.238 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -264.352362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.352362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.352362 (E_RNA) where: Base-Base interactions energy: -170.556 where: short stacking energy: -77.517 Base-Backbone interact. energy: -1.313 local terms energy: -92.483567 where: bonds (distance) C4'-P energy: -24.046 bonds (distance) P-C4' energy: -24.736 flat angles C4'-P-C4' energy: -16.293 flat angles P-C4'-P energy: -8.791 tors. eta vs tors. theta energy: -18.617 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -489.406836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.406836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.448651 (E_RNA) where: Base-Base interactions energy: -330.598 where: short stacking energy: -158.864 Base-Backbone interact. energy: -1.704 local terms energy: -157.147302 where: bonds (distance) C4'-P energy: -23.476 bonds (distance) P-C4' energy: -31.552 flat angles C4'-P-C4' energy: -30.589 flat angles P-C4'-P energy: -24.757 tors. eta vs tors. theta energy: -46.773 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: 3 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -485.738577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.738577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.740071 (E_RNA) where: Base-Base interactions energy: -328.716 where: short stacking energy: -149.804 Base-Backbone interact. energy: -0.101 local terms energy: -156.922881 where: bonds (distance) C4'-P energy: -27.491 bonds (distance) P-C4' energy: -30.132 flat angles C4'-P-C4' energy: -34.170 flat angles P-C4'-P energy: -22.646 tors. eta vs tors. theta energy: -42.483 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -472.403415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.403415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.436446 (E_RNA) where: Base-Base interactions energy: -329.099 where: short stacking energy: -141.170 Base-Backbone interact. energy: -0.017 local terms energy: -143.320644 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -27.467 flat angles C4'-P-C4' energy: -25.539 flat angles P-C4'-P energy: -19.388 tors. eta vs tors. theta energy: -46.773 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -433.339491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.339491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.438522 (E_RNA) where: Base-Base interactions energy: -295.325 where: short stacking energy: -138.826 Base-Backbone interact. energy: -0.719 local terms energy: -137.394458 where: bonds (distance) C4'-P energy: -18.769 bonds (distance) P-C4' energy: -28.833 flat angles C4'-P-C4' energy: -28.443 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: -41.483 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: 374 Temperature: 1.100000 Total energy: -461.485381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.485381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.523737 (E_RNA) where: Base-Base interactions energy: -314.740 where: short stacking energy: -148.375 Base-Backbone interact. energy: -3.029 local terms energy: -143.754212 where: bonds (distance) C4'-P energy: -25.028 bonds (distance) P-C4' energy: -22.066 flat angles C4'-P-C4' energy: -27.887 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -46.638 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -455.566095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.566095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.616903 (E_RNA) where: Base-Base interactions energy: -314.061 where: short stacking energy: -146.625 Base-Backbone interact. energy: -0.008 local terms energy: -141.547951 where: bonds (distance) C4'-P energy: -30.377 bonds (distance) P-C4' energy: -15.788 flat angles C4'-P-C4' energy: -30.410 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -44.587 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -366.885315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.885315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.025291 (E_RNA) where: Base-Base interactions energy: -256.369 where: short stacking energy: -107.285 Base-Backbone interact. energy: -0.099 local terms energy: -110.556625 where: bonds (distance) C4'-P energy: -17.625 bonds (distance) P-C4' energy: -22.534 flat angles C4'-P-C4' energy: -26.402 flat angles P-C4'-P energy: -18.099 tors. eta vs tors. theta energy: -25.897 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: 4 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -311.137020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.137020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.412192 (E_RNA) where: Base-Base interactions energy: -198.662 where: short stacking energy: -92.317 Base-Backbone interact. energy: -0.405 local terms energy: -112.345230 where: bonds (distance) C4'-P energy: -19.971 bonds (distance) P-C4' energy: -26.383 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -17.709 tors. eta vs tors. theta energy: -17.785 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -301.914940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.914940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.066352 (E_RNA) where: Base-Base interactions energy: -209.173 where: short stacking energy: -97.927 Base-Backbone interact. energy: -0.741 local terms energy: -92.151879 where: bonds (distance) C4'-P energy: -18.451 bonds (distance) P-C4' energy: -22.217 flat angles C4'-P-C4' energy: -19.215 flat angles P-C4'-P energy: -10.213 tors. eta vs tors. theta energy: -22.056 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: 6 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -260.746872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.746872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.913644 (E_RNA) where: Base-Base interactions energy: -174.306 where: short stacking energy: -90.267 Base-Backbone interact. energy: -0.160 local terms energy: -86.447488 where: bonds (distance) C4'-P energy: -14.798 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -21.717 flat angles P-C4'-P energy: -10.135 tors. eta vs tors. theta energy: -16.526 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: 7 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -489.331784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.331784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.430887 (E_RNA) where: Base-Base interactions energy: -346.216 where: short stacking energy: -155.843 Base-Backbone interact. energy: -0.111 local terms energy: -143.104227 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -22.802 flat angles C4'-P-C4' energy: -31.911 flat angles P-C4'-P energy: -20.898 tors. eta vs tors. theta energy: -45.669 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -494.182929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.182929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.324465 (E_RNA) where: Base-Base interactions energy: -339.035 where: short stacking energy: -153.234 Base-Backbone interact. energy: -0.006 local terms energy: -155.283106 where: bonds (distance) C4'-P energy: -26.548 bonds (distance) P-C4' energy: -28.645 flat angles C4'-P-C4' energy: -31.580 flat angles P-C4'-P energy: -20.511 tors. eta vs tors. theta energy: -48.000 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: 10 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -480.472178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.472178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.521097 (E_RNA) where: Base-Base interactions energy: -328.395 where: short stacking energy: -148.739 Base-Backbone interact. energy: -0.075 local terms energy: -152.050353 where: bonds (distance) C4'-P energy: -26.837 bonds (distance) P-C4' energy: -32.310 flat angles C4'-P-C4' energy: -30.585 flat angles P-C4'-P energy: -18.274 tors. eta vs tors. theta energy: -44.045 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: 4, replica: 1 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -464.849268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.849268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.908447 (E_RNA) where: Base-Base interactions energy: -318.948 where: short stacking energy: -144.830 Base-Backbone interact. energy: -0.001 local terms energy: -145.959616 where: bonds (distance) C4'-P energy: -27.538 bonds (distance) P-C4' energy: -22.292 flat angles C4'-P-C4' energy: -30.566 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -43.969 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: 9 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -432.252240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.252240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.528978 (E_RNA) where: Base-Base interactions energy: -301.229 where: short stacking energy: -135.062 Base-Backbone interact. energy: -0.543 local terms energy: -130.756723 where: bonds (distance) C4'-P energy: -18.915 bonds (distance) P-C4' energy: -22.217 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -39.418 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -446.439170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.439170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.501415 (E_RNA) where: Base-Base interactions energy: -310.567 where: short stacking energy: -136.765 Base-Backbone interact. energy: 1.483 local terms energy: -137.417153 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -24.966 flat angles C4'-P-C4' energy: -30.301 flat angles P-C4'-P energy: -18.380 tors. eta vs tors. theta energy: -41.788 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: 2 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -394.022991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.022991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.153287 (E_RNA) where: Base-Base interactions energy: -258.810 where: short stacking energy: -112.177 Base-Backbone interact. energy: -0.391 local terms energy: -134.952047 where: bonds (distance) C4'-P energy: -27.346 bonds (distance) P-C4' energy: -27.285 flat angles C4'-P-C4' energy: -29.228 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -28.599 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: 8 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -337.686251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.686251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.797151 (E_RNA) where: Base-Base interactions energy: -236.920 where: short stacking energy: -107.583 Base-Backbone interact. energy: -0.130 local terms energy: -100.746876 where: bonds (distance) C4'-P energy: -16.089 bonds (distance) P-C4' energy: -18.638 flat angles C4'-P-C4' energy: -23.730 flat angles P-C4'-P energy: -11.190 tors. eta vs tors. theta energy: -31.100 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -291.094670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.094670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.123306 (E_RNA) where: Base-Base interactions energy: -187.290 where: short stacking energy: -86.842 Base-Backbone interact. energy: -0.882 local terms energy: -102.951168 where: bonds (distance) C4'-P energy: -23.459 bonds (distance) P-C4' energy: -29.116 flat angles C4'-P-C4' energy: -21.509 flat angles P-C4'-P energy: -11.660 tors. eta vs tors. theta energy: -17.208 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -261.105798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.105798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.696531 (E_RNA) where: Base-Base interactions energy: -170.871 where: short stacking energy: -78.907 Base-Backbone interact. energy: 2.426 local terms energy: -93.250651 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -21.231 flat angles C4'-P-C4' energy: -23.090 flat angles P-C4'-P energy: -10.519 tors. eta vs tors. theta energy: -13.923 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -492.082232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.082232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.116144 (E_RNA) where: Base-Base interactions energy: -342.683 where: short stacking energy: -159.502 Base-Backbone interact. energy: -0.357 local terms energy: -149.076379 where: bonds (distance) C4'-P energy: -22.511 bonds (distance) P-C4' energy: -31.242 flat angles C4'-P-C4' energy: -31.661 flat angles P-C4'-P energy: -17.055 tors. eta vs tors. theta energy: -46.608 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: 376 Temperature: 0.950000 Total energy: -477.665469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.665469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.797957 (E_RNA) where: Base-Base interactions energy: -322.799 where: short stacking energy: -143.006 Base-Backbone interact. energy: -0.217 local terms energy: -154.782731 where: bonds (distance) C4'-P energy: -28.280 bonds (distance) P-C4' energy: -29.278 flat angles C4'-P-C4' energy: -30.536 flat angles P-C4'-P energy: -19.522 tors. eta vs tors. theta energy: -47.167 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -476.878848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.878848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.903257 (E_RNA) where: Base-Base interactions energy: -328.542 where: short stacking energy: -155.328 Base-Backbone interact. energy: 3.442 local terms energy: -151.803600 where: bonds (distance) C4'-P energy: -27.301 bonds (distance) P-C4' energy: -24.481 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -46.348 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -464.413129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.413129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.450636 (E_RNA) where: Base-Base interactions energy: -323.132 where: short stacking energy: -147.326 Base-Backbone interact. energy: 1.288 local terms energy: -142.607271 where: bonds (distance) C4'-P energy: -22.110 bonds (distance) P-C4' energy: -25.695 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -20.893 tors. eta vs tors. theta energy: -43.284 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: 376 Temperature: 1.100000 Total energy: -405.120160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.120160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.120160 (E_RNA) where: Base-Base interactions energy: -270.416 where: short stacking energy: -111.520 Base-Backbone interact. energy: -0.203 local terms energy: -134.500530 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -27.672 flat angles C4'-P-C4' energy: -28.408 flat angles P-C4'-P energy: -20.695 tors. eta vs tors. theta energy: -30.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -434.764123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.764123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.825263 (E_RNA) where: Base-Base interactions energy: -297.550 where: short stacking energy: -138.917 Base-Backbone interact. energy: -0.521 local terms energy: -136.753973 where: bonds (distance) C4'-P energy: -17.362 bonds (distance) P-C4' energy: -22.263 flat angles C4'-P-C4' energy: -29.692 flat angles P-C4'-P energy: -22.781 tors. eta vs tors. theta energy: -44.656 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -372.275221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.275221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.433842 (E_RNA) where: Base-Base interactions energy: -264.673 where: short stacking energy: -112.127 Base-Backbone interact. energy: -0.295 local terms energy: -107.465781 where: bonds (distance) C4'-P energy: -20.804 bonds (distance) P-C4' energy: -27.364 flat angles C4'-P-C4' energy: -23.297 flat angles P-C4'-P energy: -9.936 tors. eta vs tors. theta energy: -26.065 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: 376 Temperature: 1.250000 Total energy: -378.179045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.179045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.203364 (E_RNA) where: Base-Base interactions energy: -273.010 where: short stacking energy: -119.089 Base-Backbone interact. energy: -0.310 local terms energy: -104.883750 where: bonds (distance) C4'-P energy: -14.752 bonds (distance) P-C4' energy: -21.058 flat angles C4'-P-C4' energy: -27.753 flat angles P-C4'-P energy: -11.729 tors. eta vs tors. theta energy: -29.593 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -286.802165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.802165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.886803 (E_RNA) where: Base-Base interactions energy: -193.768 where: short stacking energy: -89.166 Base-Backbone interact. energy: -0.212 local terms energy: -92.906940 where: bonds (distance) C4'-P energy: -22.933 bonds (distance) P-C4' energy: -20.118 flat angles C4'-P-C4' energy: -19.738 flat angles P-C4'-P energy: -12.421 tors. eta vs tors. theta energy: -17.697 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: 376 Temperature: 1.350000 Total energy: -283.675007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.675007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.732855 (E_RNA) where: Base-Base interactions energy: -188.075 where: short stacking energy: -77.384 Base-Backbone interact. energy: -0.409 local terms energy: -95.249219 where: bonds (distance) C4'-P energy: -21.716 bonds (distance) P-C4' energy: -20.123 flat angles C4'-P-C4' energy: -30.674 flat angles P-C4'-P energy: -14.201 tors. eta vs tors. theta energy: -8.534 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -492.447515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.447515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.462480 (E_RNA) where: Base-Base interactions energy: -338.709 where: short stacking energy: -153.579 Base-Backbone interact. energy: -0.075 local terms energy: -153.677823 where: bonds (distance) C4'-P energy: -28.850 bonds (distance) P-C4' energy: -27.914 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -21.921 tors. eta vs tors. theta energy: -44.205 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: 377 Temperature: 0.950000 Total energy: -486.642310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.642310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.671873 (E_RNA) where: Base-Base interactions energy: -325.854 where: short stacking energy: -141.166 Base-Backbone interact. energy: -0.327 local terms energy: -160.490307 where: bonds (distance) C4'-P energy: -28.460 bonds (distance) P-C4' energy: -27.391 flat angles C4'-P-C4' energy: -34.572 flat angles P-C4'-P energy: -25.622 tors. eta vs tors. theta energy: -44.445 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: 3 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -474.089202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.089202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.249255 (E_RNA) where: Base-Base interactions energy: -324.621 where: short stacking energy: -148.210 Base-Backbone interact. energy: -0.739 local terms energy: -148.889290 where: bonds (distance) C4'-P energy: -26.600 bonds (distance) P-C4' energy: -25.889 flat angles C4'-P-C4' energy: -28.441 flat angles P-C4'-P energy: -24.170 tors. eta vs tors. theta energy: -43.789 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -458.751906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.751906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.804504 (E_RNA) where: Base-Base interactions energy: -309.109 where: short stacking energy: -144.056 Base-Backbone interact. energy: -0.693 local terms energy: -149.001980 where: bonds (distance) C4'-P energy: -29.297 bonds (distance) P-C4' energy: -21.556 flat angles C4'-P-C4' energy: -31.113 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: -43.555 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -416.219955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.219955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.251801 (E_RNA) where: Base-Base interactions energy: -289.091 where: short stacking energy: -132.135 Base-Backbone interact. energy: -0.453 local terms energy: -126.708409 where: bonds (distance) C4'-P energy: -21.161 bonds (distance) P-C4' energy: -18.866 flat angles C4'-P-C4' energy: -30.744 flat angles P-C4'-P energy: -20.374 tors. eta vs tors. theta energy: -35.563 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: 9 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -421.841561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.841561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.935853 (E_RNA) where: Base-Base interactions energy: -283.430 where: short stacking energy: -125.014 Base-Backbone interact. energy: -0.036 local terms energy: -138.469867 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -29.161 flat angles C4'-P-C4' energy: -29.467 flat angles P-C4'-P energy: -13.634 tors. eta vs tors. theta energy: -38.968 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: 8 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -369.794517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.794517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.816223 (E_RNA) where: Base-Base interactions energy: -256.029 where: short stacking energy: -119.725 Base-Backbone interact. energy: -0.348 local terms energy: -113.438612 where: bonds (distance) C4'-P energy: -20.149 bonds (distance) P-C4' energy: -20.729 flat angles C4'-P-C4' energy: -22.877 flat angles P-C4'-P energy: -16.827 tors. eta vs tors. theta energy: -32.857 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -380.679822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.679822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.813358 (E_RNA) where: Base-Base interactions energy: -261.508 where: short stacking energy: -113.943 Base-Backbone interact. energy: -0.315 local terms energy: -118.990198 where: bonds (distance) C4'-P energy: -22.917 bonds (distance) P-C4' energy: -19.910 flat angles C4'-P-C4' energy: -22.066 flat angles P-C4'-P energy: -22.228 tors. eta vs tors. theta energy: -31.869 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: 377 Temperature: 1.300000 Total energy: -289.617506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.617506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.691312 (E_RNA) where: Base-Base interactions energy: -182.826 where: short stacking energy: -84.582 Base-Backbone interact. energy: -0.313 local terms energy: -106.552500 where: bonds (distance) C4'-P energy: -16.512 bonds (distance) P-C4' energy: -27.605 flat angles C4'-P-C4' energy: -27.341 flat angles P-C4'-P energy: -17.278 tors. eta vs tors. theta energy: -17.817 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: 4 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -268.924787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.924787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.987054 (E_RNA) where: Base-Base interactions energy: -185.288 where: short stacking energy: -89.706 Base-Backbone interact. energy: -0.864 local terms energy: -82.834969 where: bonds (distance) C4'-P energy: -16.947 bonds (distance) P-C4' energy: -16.773 flat angles C4'-P-C4' energy: -19.363 flat angles P-C4'-P energy: -15.775 tors. eta vs tors. theta energy: -13.977 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -505.750129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.750129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.750129 (E_RNA) where: Base-Base interactions energy: -342.546 where: short stacking energy: -154.317 Base-Backbone interact. energy: -0.173 local terms energy: -163.030641 where: bonds (distance) C4'-P energy: -28.612 bonds (distance) P-C4' energy: -31.396 flat angles C4'-P-C4' energy: -34.287 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -44.772 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: 2, replica: 7 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -489.164217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.164217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.193240 (E_RNA) where: Base-Base interactions energy: -332.474 where: short stacking energy: -154.498 Base-Backbone interact. energy: -0.430 local terms energy: -156.289747 where: bonds (distance) C4'-P energy: -28.255 bonds (distance) P-C4' energy: -27.126 flat angles C4'-P-C4' energy: -33.907 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -44.217 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: 10 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -482.331893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.331893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.399808 (E_RNA) where: Base-Base interactions energy: -333.258 where: short stacking energy: -151.117 Base-Backbone interact. energy: -0.635 local terms energy: -148.506972 where: bonds (distance) C4'-P energy: -28.965 bonds (distance) P-C4' energy: -24.591 flat angles C4'-P-C4' energy: -30.974 flat angles P-C4'-P energy: -20.143 tors. eta vs tors. theta energy: -43.834 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: 3 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -468.013015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.013015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.033856 (E_RNA) where: Base-Base interactions energy: -315.861 where: short stacking energy: -148.428 Base-Backbone interact. energy: -0.009 local terms energy: -152.163972 where: bonds (distance) C4'-P energy: -21.835 bonds (distance) P-C4' energy: -30.215 flat angles C4'-P-C4' energy: -31.009 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: -45.543 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -418.903582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.903582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.907187 (E_RNA) where: Base-Base interactions energy: -280.009 where: short stacking energy: -128.356 Base-Backbone interact. energy: -0.195 local terms energy: -138.703352 where: bonds (distance) C4'-P energy: -27.678 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -28.555 flat angles P-C4'-P energy: -19.391 tors. eta vs tors. theta energy: -36.806 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: 9 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -386.522987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.522987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.580637 (E_RNA) where: Base-Base interactions energy: -262.138 where: short stacking energy: -116.895 Base-Backbone interact. energy: -0.134 local terms energy: -124.308544 where: bonds (distance) C4'-P energy: -22.147 bonds (distance) P-C4' energy: -28.249 flat angles C4'-P-C4' energy: -22.470 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: -31.334 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -406.112532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.112532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.334554 (E_RNA) where: Base-Base interactions energy: -278.759 where: short stacking energy: -123.130 Base-Backbone interact. energy: -0.539 local terms energy: -127.037258 where: bonds (distance) C4'-P energy: -24.891 bonds (distance) P-C4' energy: -26.109 flat angles C4'-P-C4' energy: -22.160 flat angles P-C4'-P energy: -21.559 tors. eta vs tors. theta energy: -32.318 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -342.206065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.206065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.336200 (E_RNA) where: Base-Base interactions energy: -226.410 where: short stacking energy: -99.745 Base-Backbone interact. energy: 0.997 local terms energy: -116.923545 where: bonds (distance) C4'-P energy: -22.502 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -30.232 flat angles P-C4'-P energy: -13.999 tors. eta vs tors. theta energy: -24.708 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -299.014366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.014366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.147157 (E_RNA) where: Base-Base interactions energy: -198.358 where: short stacking energy: -84.523 Base-Backbone interact. energy: 1.138 local terms energy: -101.927536 where: bonds (distance) C4'-P energy: -24.274 bonds (distance) P-C4' energy: -20.735 flat angles C4'-P-C4' energy: -25.798 flat angles P-C4'-P energy: -13.438 tors. eta vs tors. theta energy: -17.682 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: 4 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -309.406897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.406897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.484364 (E_RNA) where: Base-Base interactions energy: -205.127 where: short stacking energy: -93.763 Base-Backbone interact. energy: -0.503 local terms energy: -103.854517 where: bonds (distance) C4'-P energy: -22.490 bonds (distance) P-C4' energy: -29.959 flat angles C4'-P-C4' energy: -19.417 flat angles P-C4'-P energy: -16.255 tors. eta vs tors. theta energy: -15.734 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -471.535513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.535513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.728583 (E_RNA) where: Base-Base interactions energy: -333.729 where: short stacking energy: -151.873 Base-Backbone interact. energy: -0.044 local terms energy: -137.956455 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -29.939 flat angles C4'-P-C4' energy: -25.303 flat angles P-C4'-P energy: -19.864 tors. eta vs tors. theta energy: -40.301 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -485.103092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.103092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.105725 (E_RNA) where: Base-Base interactions energy: -331.002 where: short stacking energy: -154.230 Base-Backbone interact. energy: -0.087 local terms energy: -154.016510 where: bonds (distance) C4'-P energy: -25.980 bonds (distance) P-C4' energy: -26.512 flat angles C4'-P-C4' energy: -33.268 flat angles P-C4'-P energy: -23.472 tors. eta vs tors. theta energy: -44.786 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: 10 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -480.649625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.649625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.650926 (E_RNA) where: Base-Base interactions energy: -339.477 where: short stacking energy: -152.546 Base-Backbone interact. energy: 0.842 local terms energy: -142.016247 where: bonds (distance) C4'-P energy: -21.423 bonds (distance) P-C4' energy: -22.040 flat angles C4'-P-C4' energy: -29.667 flat angles P-C4'-P energy: -24.491 tors. eta vs tors. theta energy: -44.395 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: 379 Temperature: 1.050000 Total energy: -467.479768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.479768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.479768 (E_RNA) where: Base-Base interactions energy: -318.818 where: short stacking energy: -144.192 Base-Backbone interact. energy: -0.909 local terms energy: -147.751887 where: bonds (distance) C4'-P energy: -23.305 bonds (distance) P-C4' energy: -26.561 flat angles C4'-P-C4' energy: -31.211 flat angles P-C4'-P energy: -21.635 tors. eta vs tors. theta energy: -45.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -427.431668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.431668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.482347 (E_RNA) where: Base-Base interactions energy: -289.044 where: short stacking energy: -121.595 Base-Backbone interact. energy: -1.565 local terms energy: -136.873674 where: bonds (distance) C4'-P energy: -24.171 bonds (distance) P-C4' energy: -29.878 flat angles C4'-P-C4' energy: -25.694 flat angles P-C4'-P energy: -18.695 tors. eta vs tors. theta energy: -38.435 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: 9 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -410.997952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.997952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.121577 (E_RNA) where: Base-Base interactions energy: -276.516 where: short stacking energy: -127.269 Base-Backbone interact. energy: -0.009 local terms energy: -134.596031 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -24.990 flat angles C4'-P-C4' energy: -30.653 flat angles P-C4'-P energy: -17.137 tors. eta vs tors. theta energy: -36.650 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: 7, replica: 2 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -394.714508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.714508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.916000 (E_RNA) where: Base-Base interactions energy: -265.022 where: short stacking energy: -122.766 Base-Backbone interact. energy: -0.013 local terms energy: -129.880823 where: bonds (distance) C4'-P energy: -24.075 bonds (distance) P-C4' energy: -25.348 flat angles C4'-P-C4' energy: -27.338 flat angles P-C4'-P energy: -14.447 tors. eta vs tors. theta energy: -38.673 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -318.423749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.423749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.423749 (E_RNA) where: Base-Base interactions energy: -216.273 where: short stacking energy: -96.287 Base-Backbone interact. energy: -0.628 local terms energy: -101.523254 where: bonds (distance) C4'-P energy: -25.447 bonds (distance) P-C4' energy: -24.555 flat angles C4'-P-C4' energy: -20.095 flat angles P-C4'-P energy: -13.498 tors. eta vs tors. theta energy: -17.929 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: 9, replica: 8 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -308.062035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.062035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.113070 (E_RNA) where: Base-Base interactions energy: -202.855 where: short stacking energy: -96.029 Base-Backbone interact. energy: -0.750 local terms energy: -104.508106 where: bonds (distance) C4'-P energy: -24.395 bonds (distance) P-C4' energy: -16.496 flat angles C4'-P-C4' energy: -24.931 flat angles P-C4'-P energy: -16.790 tors. eta vs tors. theta energy: -21.897 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -281.998816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.998816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.019561 (E_RNA) where: Base-Base interactions energy: -180.088 where: short stacking energy: -83.537 Base-Backbone interact. energy: -0.092 local terms energy: -102.839468 where: bonds (distance) C4'-P energy: -24.380 bonds (distance) P-C4' energy: -28.117 flat angles C4'-P-C4' energy: -22.615 flat angles P-C4'-P energy: -11.821 tors. eta vs tors. theta energy: -15.906 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: 7 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -488.671257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.671257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.882132 (E_RNA) where: Base-Base interactions energy: -336.717 where: short stacking energy: -157.747 Base-Backbone interact. energy: -0.028 local terms energy: -152.137690 where: bonds (distance) C4'-P energy: -30.944 bonds (distance) P-C4' energy: -23.471 flat angles C4'-P-C4' energy: -31.533 flat angles P-C4'-P energy: -19.620 tors. eta vs tors. theta energy: -46.570 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: 1 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -481.102414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.102414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.146396 (E_RNA) where: Base-Base interactions energy: -329.608 where: short stacking energy: -150.507 Base-Backbone interact. energy: -0.004 local terms energy: -151.534154 where: bonds (distance) C4'-P energy: -21.410 bonds (distance) P-C4' energy: -29.853 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -48.428 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: 10 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -474.767848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.767848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.856965 (E_RNA) where: Base-Base interactions energy: -325.979 where: short stacking energy: -153.718 Base-Backbone interact. energy: -0.042 local terms energy: -148.836080 where: bonds (distance) C4'-P energy: -24.410 bonds (distance) P-C4' energy: -28.546 flat angles C4'-P-C4' energy: -29.128 flat angles P-C4'-P energy: -22.035 tors. eta vs tors. theta energy: -44.717 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: 380 Temperature: 1.050000 Total energy: -466.125981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.125981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.125981 (E_RNA) where: Base-Base interactions energy: -326.409 where: short stacking energy: -156.390 Base-Backbone interact. energy: -0.007 local terms energy: -139.710470 where: bonds (distance) C4'-P energy: -25.445 bonds (distance) P-C4' energy: -21.257 flat angles C4'-P-C4' energy: -25.930 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: -45.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -412.963833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.963833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.099024 (E_RNA) where: Base-Base interactions energy: -287.155 where: short stacking energy: -123.849 Base-Backbone interact. energy: 1.712 local terms energy: -127.655233 where: bonds (distance) C4'-P energy: -19.688 bonds (distance) P-C4' energy: -28.967 flat angles C4'-P-C4' energy: -24.649 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -34.215 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -436.384368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.384368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.702552 (E_RNA) where: Base-Base interactions energy: -296.773 where: short stacking energy: -141.903 Base-Backbone interact. energy: -0.218 local terms energy: -139.711291 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -22.658 flat angles C4'-P-C4' energy: -29.365 flat angles P-C4'-P energy: -20.689 tors. eta vs tors. theta energy: -41.303 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: 2 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -401.945805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.945805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.026928 (E_RNA) where: Base-Base interactions energy: -272.744 where: short stacking energy: -121.126 Base-Backbone interact. energy: 0.233 local terms energy: -129.516115 where: bonds (distance) C4'-P energy: -21.576 bonds (distance) P-C4' energy: -26.685 flat angles C4'-P-C4' energy: -26.519 flat angles P-C4'-P energy: -22.954 tors. eta vs tors. theta energy: -31.782 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -287.279471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.279471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.384155 (E_RNA) where: Base-Base interactions energy: -179.705 where: short stacking energy: -82.498 Base-Backbone interact. energy: -0.258 local terms energy: -107.420875 where: bonds (distance) C4'-P energy: -24.287 bonds (distance) P-C4' energy: -26.984 flat angles C4'-P-C4' energy: -20.629 flat angles P-C4'-P energy: -15.592 tors. eta vs tors. theta energy: -19.927 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: 8 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -306.424260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.424260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.577655 (E_RNA) where: Base-Base interactions energy: -201.542 where: short stacking energy: -91.343 Base-Backbone interact. energy: -0.193 local terms energy: -104.843149 where: bonds (distance) C4'-P energy: -14.732 bonds (distance) P-C4' energy: -28.035 flat angles C4'-P-C4' energy: -26.639 flat angles P-C4'-P energy: -15.406 tors. eta vs tors. theta energy: -20.031 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -307.551149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.551149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.635861 (E_RNA) where: Base-Base interactions energy: -205.856 where: short stacking energy: -82.336 Base-Backbone interact. energy: -0.270 local terms energy: -101.509571 where: bonds (distance) C4'-P energy: -24.296 bonds (distance) P-C4' energy: -20.526 flat angles C4'-P-C4' energy: -18.238 flat angles P-C4'-P energy: -18.961 tors. eta vs tors. theta energy: -19.488 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -477.273440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.273440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.414681 (E_RNA) where: Base-Base interactions energy: -331.573 where: short stacking energy: -153.967 Base-Backbone interact. energy: -0.487 local terms energy: -145.354583 where: bonds (distance) C4'-P energy: -26.522 bonds (distance) P-C4' energy: -21.172 flat angles C4'-P-C4' energy: -32.228 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -42.981 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -478.426685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.426685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.430981 (E_RNA) where: Base-Base interactions energy: -326.228 where: short stacking energy: -149.321 Base-Backbone interact. energy: 0.768 local terms energy: -152.970796 where: bonds (distance) C4'-P energy: -27.173 bonds (distance) P-C4' energy: -28.128 flat angles C4'-P-C4' energy: -28.900 flat angles P-C4'-P energy: -24.258 tors. eta vs tors. theta energy: -44.510 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: 381 Temperature: 1.000000 Total energy: -482.065694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.065694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.124338 (E_RNA) where: Base-Base interactions energy: -334.591 where: short stacking energy: -159.896 Base-Backbone interact. energy: -0.052 local terms energy: -147.482039 where: bonds (distance) C4'-P energy: -27.574 bonds (distance) P-C4' energy: -19.478 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -25.161 tors. eta vs tors. theta energy: -43.843 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: 3 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -475.971905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.971905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.992113 (E_RNA) where: Base-Base interactions energy: -322.272 where: short stacking energy: -147.342 Base-Backbone interact. energy: -0.169 local terms energy: -153.550452 where: bonds (distance) C4'-P energy: -26.378 bonds (distance) P-C4' energy: -31.844 flat angles C4'-P-C4' energy: -29.315 flat angles P-C4'-P energy: -21.261 tors. eta vs tors. theta energy: -44.753 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: 9 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -424.011123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.011123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.117880 (E_RNA) where: Base-Base interactions energy: -285.689 where: short stacking energy: -134.118 Base-Backbone interact. energy: -0.128 local terms energy: -138.300237 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -27.860 flat angles C4'-P-C4' energy: -26.909 flat angles P-C4'-P energy: -16.238 tors. eta vs tors. theta energy: -42.264 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: 5 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -407.360530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.360530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.455367 (E_RNA) where: Base-Base interactions energy: -286.722 where: short stacking energy: -127.549 Base-Backbone interact. energy: -0.182 local terms energy: -120.551897 where: bonds (distance) C4'-P energy: -20.268 bonds (distance) P-C4' energy: -23.049 flat angles C4'-P-C4' energy: -26.895 flat angles P-C4'-P energy: -17.232 tors. eta vs tors. theta energy: -33.108 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: 2 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -335.995636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.995636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.995636 (E_RNA) where: Base-Base interactions energy: -224.340 where: short stacking energy: -101.529 Base-Backbone interact. energy: 2.865 local terms energy: -114.520568 where: bonds (distance) C4'-P energy: -22.600 bonds (distance) P-C4' energy: -25.633 flat angles C4'-P-C4' energy: -22.427 flat angles P-C4'-P energy: -19.699 tors. eta vs tors. theta energy: -24.162 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: 8, replica: 8 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -323.171809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.171809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.224915 (E_RNA) where: Base-Base interactions energy: -224.141 where: short stacking energy: -98.885 Base-Backbone interact. energy: 0.960 local terms energy: -100.044129 where: bonds (distance) C4'-P energy: -20.354 bonds (distance) P-C4' energy: -19.458 flat angles C4'-P-C4' energy: -19.522 flat angles P-C4'-P energy: -14.169 tors. eta vs tors. theta energy: -26.541 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: 6 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -285.123303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.123303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.370825 (E_RNA) where: Base-Base interactions energy: -185.939 where: short stacking energy: -89.707 Base-Backbone interact. energy: 0.338 local terms energy: -99.769180 where: bonds (distance) C4'-P energy: -14.106 bonds (distance) P-C4' energy: -23.667 flat angles C4'-P-C4' energy: -23.734 flat angles P-C4'-P energy: -19.207 tors. eta vs tors. theta energy: -19.057 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -309.778846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.778846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.047240 (E_RNA) where: Base-Base interactions energy: -205.005 where: short stacking energy: -89.794 Base-Backbone interact. energy: -0.680 local terms energy: -104.362428 where: bonds (distance) C4'-P energy: -28.137 bonds (distance) P-C4' energy: -19.147 flat angles C4'-P-C4' energy: -21.642 flat angles P-C4'-P energy: -12.531 tors. eta vs tors. theta energy: -22.906 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: 1, replica: 7 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -485.945837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.945837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.959252 (E_RNA) where: Base-Base interactions energy: -333.042 where: short stacking energy: -152.414 Base-Backbone interact. energy: -0.284 local terms energy: -152.633251 where: bonds (distance) C4'-P energy: -28.079 bonds (distance) P-C4' energy: -30.921 flat angles C4'-P-C4' energy: -28.096 flat angles P-C4'-P energy: -22.090 tors. eta vs tors. theta energy: -43.447 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -478.496546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.496546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.530985 (E_RNA) where: Base-Base interactions energy: -329.690 where: short stacking energy: -148.804 Base-Backbone interact. energy: -0.350 local terms energy: -148.490917 where: bonds (distance) C4'-P energy: -24.812 bonds (distance) P-C4' energy: -27.502 flat angles C4'-P-C4' energy: -28.488 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: -44.334 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -479.110268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.110268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.319945 (E_RNA) where: Base-Base interactions energy: -328.965 where: short stacking energy: -148.024 Base-Backbone interact. energy: -0.318 local terms energy: -150.036934 where: bonds (distance) C4'-P energy: -26.797 bonds (distance) P-C4' energy: -28.353 flat angles C4'-P-C4' energy: -30.937 flat angles P-C4'-P energy: -21.342 tors. eta vs tors. theta energy: -42.608 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: 3 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -468.106327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.106327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.170001 (E_RNA) where: Base-Base interactions energy: -327.571 where: short stacking energy: -148.613 Base-Backbone interact. energy: -3.073 local terms energy: -137.526611 where: bonds (distance) C4'-P energy: -24.548 bonds (distance) P-C4' energy: -24.082 flat angles C4'-P-C4' energy: -29.364 flat angles P-C4'-P energy: -19.527 tors. eta vs tors. theta energy: -40.006 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: 382 Temperature: 1.100000 Total energy: -417.141166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.141166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.277028 (E_RNA) where: Base-Base interactions energy: -284.889 where: short stacking energy: -136.614 Base-Backbone interact. energy: -1.711 local terms energy: -130.676646 where: bonds (distance) C4'-P energy: -25.391 bonds (distance) P-C4' energy: -21.262 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -18.621 tors. eta vs tors. theta energy: -34.183 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: 5 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -365.472671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.472671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.737093 (E_RNA) where: Base-Base interactions energy: -247.132 where: short stacking energy: -122.786 Base-Backbone interact. energy: -0.044 local terms energy: -118.561488 where: bonds (distance) C4'-P energy: -16.746 bonds (distance) P-C4' energy: -28.365 flat angles C4'-P-C4' energy: -28.448 flat angles P-C4'-P energy: -16.112 tors. eta vs tors. theta energy: -28.891 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: 7, replica: 8 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -395.553678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.553678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.651897 (E_RNA) where: Base-Base interactions energy: -266.363 where: short stacking energy: -123.564 Base-Backbone interact. energy: -0.036 local terms energy: -129.252903 where: bonds (distance) C4'-P energy: -24.681 bonds (distance) P-C4' energy: -28.136 flat angles C4'-P-C4' energy: -26.632 flat angles P-C4'-P energy: -16.688 tors. eta vs tors. theta energy: -33.115 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -407.756928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.756928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.792179 (E_RNA) where: Base-Base interactions energy: -283.539 where: short stacking energy: -128.683 Base-Backbone interact. energy: 0.269 local terms energy: -124.521761 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -13.467 flat angles C4'-P-C4' energy: -29.601 flat angles P-C4'-P energy: -20.748 tors. eta vs tors. theta energy: -34.774 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -311.338032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.338032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.444184 (E_RNA) where: Base-Base interactions energy: -210.918 where: short stacking energy: -90.789 Base-Backbone interact. energy: -0.145 local terms energy: -100.381077 where: bonds (distance) C4'-P energy: -18.844 bonds (distance) P-C4' energy: -21.655 flat angles C4'-P-C4' energy: -26.150 flat angles P-C4'-P energy: -13.077 tors. eta vs tors. theta energy: -20.655 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: 6 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -280.096585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.096585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.687997 (E_RNA) where: Base-Base interactions energy: -185.595 where: short stacking energy: -87.549 Base-Backbone interact. energy: -0.135 local terms energy: -94.957798 where: bonds (distance) C4'-P energy: -17.126 bonds (distance) P-C4' energy: -22.452 flat angles C4'-P-C4' energy: -24.548 flat angles P-C4'-P energy: -13.693 tors. eta vs tors. theta energy: -17.138 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -484.441509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.441509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.556677 (E_RNA) where: Base-Base interactions energy: -325.675 where: short stacking energy: -147.872 Base-Backbone interact. energy: -0.577 local terms energy: -158.304431 where: bonds (distance) C4'-P energy: -30.994 bonds (distance) P-C4' energy: -27.029 flat angles C4'-P-C4' energy: -31.508 flat angles P-C4'-P energy: -23.344 tors. eta vs tors. theta energy: -45.428 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: 1 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -483.582988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.582988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.605543 (E_RNA) where: Base-Base interactions energy: -334.638 where: short stacking energy: -151.165 Base-Backbone interact. energy: -0.011 local terms energy: -148.957089 where: bonds (distance) C4'-P energy: -23.203 bonds (distance) P-C4' energy: -30.171 flat angles C4'-P-C4' energy: -27.062 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -45.461 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: 10 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -477.302343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.302343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.332207 (E_RNA) where: Base-Base interactions energy: -322.260 where: short stacking energy: -151.388 Base-Backbone interact. energy: -0.652 local terms energy: -154.420055 where: bonds (distance) C4'-P energy: -30.274 bonds (distance) P-C4' energy: -29.289 flat angles C4'-P-C4' energy: -29.872 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: -45.391 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -454.425536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.425536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.425536 (E_RNA) where: Base-Base interactions energy: -323.754 where: short stacking energy: -142.776 Base-Backbone interact. energy: -0.827 local terms energy: -129.844512 where: bonds (distance) C4'-P energy: -17.632 bonds (distance) P-C4' energy: -22.121 flat angles C4'-P-C4' energy: -29.646 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -38.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -416.326087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.326087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.441954 (E_RNA) where: Base-Base interactions energy: -277.760 where: short stacking energy: -132.351 Base-Backbone interact. energy: -0.032 local terms energy: -138.649856 where: bonds (distance) C4'-P energy: -25.421 bonds (distance) P-C4' energy: -27.464 flat angles C4'-P-C4' energy: -28.085 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -34.676 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: 383 Temperature: 1.150000 Total energy: -435.953402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.953402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.045088 (E_RNA) where: Base-Base interactions energy: -303.369 where: short stacking energy: -140.332 Base-Backbone interact. energy: -0.033 local terms energy: -132.643193 where: bonds (distance) C4'-P energy: -25.664 bonds (distance) P-C4' energy: -20.690 flat angles C4'-P-C4' energy: -29.631 flat angles P-C4'-P energy: -15.981 tors. eta vs tors. theta energy: -40.677 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -392.005117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.005117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.248156 (E_RNA) where: Base-Base interactions energy: -264.416 where: short stacking energy: -112.722 Base-Backbone interact. energy: -0.401 local terms energy: -127.430631 where: bonds (distance) C4'-P energy: -24.846 bonds (distance) P-C4' energy: -20.798 flat angles C4'-P-C4' energy: -27.924 flat angles P-C4'-P energy: -18.743 tors. eta vs tors. theta energy: -35.118 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -398.259391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.259391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.404681 (E_RNA) where: Base-Base interactions energy: -267.332 where: short stacking energy: -124.213 Base-Backbone interact. energy: -0.054 local terms energy: -131.018731 where: bonds (distance) C4'-P energy: -24.969 bonds (distance) P-C4' energy: -24.514 flat angles C4'-P-C4' energy: -25.046 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -35.070 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -316.795683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.795683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.458388 (E_RNA) where: Base-Base interactions energy: -210.054 where: short stacking energy: -94.337 Base-Backbone interact. energy: -0.007 local terms energy: -107.397623 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -24.586 flat angles C4'-P-C4' energy: -19.270 flat angles P-C4'-P energy: -17.198 tors. eta vs tors. theta energy: -21.973 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: 10, replica: 6 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -277.305843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.305843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.328754 (E_RNA) where: Base-Base interactions energy: -187.172 where: short stacking energy: -87.467 Base-Backbone interact. energy: 0.721 local terms energy: -90.877463 where: bonds (distance) C4'-P energy: -17.369 bonds (distance) P-C4' energy: -14.496 flat angles C4'-P-C4' energy: -23.614 flat angles P-C4'-P energy: -14.119 tors. eta vs tors. theta energy: -21.280 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: 7 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -490.605058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.605058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.688380 (E_RNA) where: Base-Base interactions energy: -336.010 where: short stacking energy: -156.309 Base-Backbone interact. energy: -0.214 local terms energy: -154.463842 where: bonds (distance) C4'-P energy: -26.772 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -30.367 flat angles P-C4'-P energy: -24.463 tors. eta vs tors. theta energy: -45.938 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: 384 Temperature: 0.950000 Total energy: -486.197486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.197486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.237772 (E_RNA) where: Base-Base interactions energy: -341.337 where: short stacking energy: -162.796 Base-Backbone interact. energy: -0.870 local terms energy: -144.031052 where: bonds (distance) C4'-P energy: -21.182 bonds (distance) P-C4' energy: -21.344 flat angles C4'-P-C4' energy: -33.573 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -45.182 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: 10 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -485.590274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.590274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.647761 (E_RNA) where: Base-Base interactions energy: -338.515 where: short stacking energy: -156.232 Base-Backbone interact. energy: -0.006 local terms energy: -147.126008 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -22.794 flat angles C4'-P-C4' energy: -27.096 flat angles P-C4'-P energy: -25.008 tors. eta vs tors. theta energy: -46.517 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: 3 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -467.393224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.393224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.477580 (E_RNA) where: Base-Base interactions energy: -320.740 where: short stacking energy: -146.507 Base-Backbone interact. energy: -0.345 local terms energy: -146.393053 where: bonds (distance) C4'-P energy: -27.860 bonds (distance) P-C4' energy: -25.649 flat angles C4'-P-C4' energy: -30.177 flat angles P-C4'-P energy: -20.409 tors. eta vs tors. theta energy: -42.298 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -453.729957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.729957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.826167 (E_RNA) where: Base-Base interactions energy: -307.544 where: short stacking energy: -137.787 Base-Backbone interact. energy: -0.415 local terms energy: -145.867185 where: bonds (distance) C4'-P energy: -24.398 bonds (distance) P-C4' energy: -22.980 flat angles C4'-P-C4' energy: -35.035 flat angles P-C4'-P energy: -21.309 tors. eta vs tors. theta energy: -42.145 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: 9 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -414.830895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.830895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.898442 (E_RNA) where: Base-Base interactions energy: -283.508 where: short stacking energy: -124.575 Base-Backbone interact. energy: 0.612 local terms energy: -132.002725 where: bonds (distance) C4'-P energy: -22.871 bonds (distance) P-C4' energy: -26.257 flat angles C4'-P-C4' energy: -29.456 flat angles P-C4'-P energy: -18.008 tors. eta vs tors. theta energy: -35.411 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: 2 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -412.266414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.266414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.295721 (E_RNA) where: Base-Base interactions energy: -270.882 where: short stacking energy: -120.189 Base-Backbone interact. energy: -0.084 local terms energy: -141.330131 where: bonds (distance) C4'-P energy: -24.684 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -28.972 flat angles P-C4'-P energy: -24.466 tors. eta vs tors. theta energy: -36.144 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: 5 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -382.447202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.447202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.502455 (E_RNA) where: Base-Base interactions energy: -254.125 where: short stacking energy: -114.045 Base-Backbone interact. energy: -0.113 local terms energy: -128.264220 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -26.649 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -16.044 tors. eta vs tors. theta energy: -30.381 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -283.437424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.437424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.456442 (E_RNA) where: Base-Base interactions energy: -179.379 where: short stacking energy: -89.596 Base-Backbone interact. energy: -0.416 local terms energy: -103.660757 where: bonds (distance) C4'-P energy: -25.650 bonds (distance) P-C4' energy: -25.610 flat angles C4'-P-C4' energy: -18.511 flat angles P-C4'-P energy: -17.448 tors. eta vs tors. theta energy: -16.442 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -326.916777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.916777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.330434 (E_RNA) where: Base-Base interactions energy: -219.457 where: short stacking energy: -98.021 Base-Backbone interact. energy: 2.059 local terms energy: -109.932615 where: bonds (distance) C4'-P energy: -21.513 bonds (distance) P-C4' energy: -17.863 flat angles C4'-P-C4' energy: -26.971 flat angles P-C4'-P energy: -19.379 tors. eta vs tors. theta energy: -24.208 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -493.714222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.714222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.767773 (E_RNA) where: Base-Base interactions energy: -339.094 where: short stacking energy: -154.558 Base-Backbone interact. energy: -0.062 local terms energy: -154.611938 where: bonds (distance) C4'-P energy: -29.314 bonds (distance) P-C4' energy: -27.728 flat angles C4'-P-C4' energy: -31.632 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -43.869 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: 1 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -482.049695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.049695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.072783 (E_RNA) where: Base-Base interactions energy: -324.888 where: short stacking energy: -153.360 Base-Backbone interact. energy: 0.146 local terms energy: -157.330720 where: bonds (distance) C4'-P energy: -25.855 bonds (distance) P-C4' energy: -28.606 flat angles C4'-P-C4' energy: -35.273 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: -44.268 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: 10 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -472.953812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.953812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.152011 (E_RNA) where: Base-Base interactions energy: -322.712 where: short stacking energy: -148.553 Base-Backbone interact. energy: -0.102 local terms energy: -150.338119 where: bonds (distance) C4'-P energy: -20.570 bonds (distance) P-C4' energy: -27.738 flat angles C4'-P-C4' energy: -29.300 flat angles P-C4'-P energy: -24.085 tors. eta vs tors. theta energy: -48.645 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -431.557465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.557465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.597719 (E_RNA) where: Base-Base interactions energy: -295.922 where: short stacking energy: -137.312 Base-Backbone interact. energy: -0.122 local terms energy: -135.553887 where: bonds (distance) C4'-P energy: -19.968 bonds (distance) P-C4' energy: -28.327 flat angles C4'-P-C4' energy: -27.308 flat angles P-C4'-P energy: -21.869 tors. eta vs tors. theta energy: -38.082 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: 385 Temperature: 1.100000 Total energy: -465.520531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.520531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.544704 (E_RNA) where: Base-Base interactions energy: -313.017 where: short stacking energy: -145.849 Base-Backbone interact. energy: -0.290 local terms energy: -152.237900 where: bonds (distance) C4'-P energy: -26.170 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -30.301 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -44.685 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -418.544596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.544596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.706385 (E_RNA) where: Base-Base interactions energy: -277.850 where: short stacking energy: -124.055 Base-Backbone interact. energy: -0.469 local terms energy: -140.386955 where: bonds (distance) C4'-P energy: -23.313 bonds (distance) P-C4' energy: -23.461 flat angles C4'-P-C4' energy: -34.033 flat angles P-C4'-P energy: -18.264 tors. eta vs tors. theta energy: -41.316 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -390.883852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.883852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.020082 (E_RNA) where: Base-Base interactions energy: -262.513 where: short stacking energy: -122.850 Base-Backbone interact. energy: -0.239 local terms energy: -128.267839 where: bonds (distance) C4'-P energy: -21.571 bonds (distance) P-C4' energy: -25.523 flat angles C4'-P-C4' energy: -22.923 flat angles P-C4'-P energy: -18.867 tors. eta vs tors. theta energy: -39.384 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: 5 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -383.160278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.160278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.260963 (E_RNA) where: Base-Base interactions energy: -260.584 where: short stacking energy: -121.141 Base-Backbone interact. energy: -0.304 local terms energy: -122.372245 where: bonds (distance) C4'-P energy: -19.731 bonds (distance) P-C4' energy: -22.355 flat angles C4'-P-C4' energy: -26.369 flat angles P-C4'-P energy: -17.517 tors. eta vs tors. theta energy: -36.400 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -282.572571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.572571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.870661 (E_RNA) where: Base-Base interactions energy: -189.979 where: short stacking energy: -83.840 Base-Backbone interact. energy: -1.129 local terms energy: -91.762602 where: bonds (distance) C4'-P energy: -23.426 bonds (distance) P-C4' energy: -16.913 flat angles C4'-P-C4' energy: -27.433 flat angles P-C4'-P energy: -15.569 tors. eta vs tors. theta energy: -8.422 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: 4 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -310.327525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.327525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.426836 (E_RNA) where: Base-Base interactions energy: -201.921 where: short stacking energy: -86.311 Base-Backbone interact. energy: -0.393 local terms energy: -108.113206 where: bonds (distance) C4'-P energy: -18.571 bonds (distance) P-C4' energy: -27.594 flat angles C4'-P-C4' energy: -27.967 flat angles P-C4'-P energy: -16.110 tors. eta vs tors. theta energy: -17.870 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -487.068002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.068002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.139188 (E_RNA) where: Base-Base interactions energy: -333.993 where: short stacking energy: -142.312 Base-Backbone interact. energy: -0.128 local terms energy: -153.017952 where: bonds (distance) C4'-P energy: -28.014 bonds (distance) P-C4' energy: -26.451 flat angles C4'-P-C4' energy: -29.950 flat angles P-C4'-P energy: -21.324 tors. eta vs tors. theta energy: -47.279 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -479.537548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.537548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.550535 (E_RNA) where: Base-Base interactions energy: -336.715 where: short stacking energy: -154.046 Base-Backbone interact. energy: 1.553 local terms energy: -144.388927 where: bonds (distance) C4'-P energy: -20.813 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -31.005 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -44.337 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -469.063439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.063439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.288056 (E_RNA) where: Base-Base interactions energy: -317.321 where: short stacking energy: -153.482 Base-Backbone interact. energy: -0.193 local terms energy: -151.774284 where: bonds (distance) C4'-P energy: -24.345 bonds (distance) P-C4' energy: -30.230 flat angles C4'-P-C4' energy: -26.581 flat angles P-C4'-P energy: -25.087 tors. eta vs tors. theta energy: -45.531 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -466.882204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.882204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.882204 (E_RNA) where: Base-Base interactions energy: -313.678 where: short stacking energy: -152.555 Base-Backbone interact. energy: -0.383 local terms energy: -152.821457 where: bonds (distance) C4'-P energy: -27.889 bonds (distance) P-C4' energy: -28.386 flat angles C4'-P-C4' energy: -30.233 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: -42.868 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -410.388647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.388647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.562333 (E_RNA) where: Base-Base interactions energy: -278.783 where: short stacking energy: -132.452 Base-Backbone interact. energy: 0.503 local terms energy: -132.282677 where: bonds (distance) C4'-P energy: -26.481 bonds (distance) P-C4' energy: -25.917 flat angles C4'-P-C4' energy: -24.077 flat angles P-C4'-P energy: -19.496 tors. eta vs tors. theta energy: -36.312 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: 3 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -443.295801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.295801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.331503 (E_RNA) where: Base-Base interactions energy: -307.218 where: short stacking energy: -145.645 Base-Backbone interact. energy: -0.853 local terms energy: -135.260340 where: bonds (distance) C4'-P energy: -24.299 bonds (distance) P-C4' energy: -25.951 flat angles C4'-P-C4' energy: -23.662 flat angles P-C4'-P energy: -18.893 tors. eta vs tors. theta energy: -42.456 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -409.772242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.772242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.025262 (E_RNA) where: Base-Base interactions energy: -282.034 where: short stacking energy: -127.200 Base-Backbone interact. energy: -0.383 local terms energy: -127.607820 where: bonds (distance) C4'-P energy: -17.745 bonds (distance) P-C4' energy: -29.629 flat angles C4'-P-C4' energy: -26.146 flat angles P-C4'-P energy: -16.739 tors. eta vs tors. theta energy: -37.349 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -380.084464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.084464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.121771 (E_RNA) where: Base-Base interactions energy: -262.736 where: short stacking energy: -115.175 Base-Backbone interact. energy: -0.137 local terms energy: -117.248109 where: bonds (distance) C4'-P energy: -14.528 bonds (distance) P-C4' energy: -31.119 flat angles C4'-P-C4' energy: -23.580 flat angles P-C4'-P energy: -14.276 tors. eta vs tors. theta energy: -33.745 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: 4 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -321.914454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.914454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.048591 (E_RNA) where: Base-Base interactions energy: -211.675 where: short stacking energy: -84.561 Base-Backbone interact. energy: -0.099 local terms energy: -110.274352 where: bonds (distance) C4'-P energy: -23.392 bonds (distance) P-C4' energy: -26.258 flat angles C4'-P-C4' energy: -26.338 flat angles P-C4'-P energy: -13.842 tors. eta vs tors. theta energy: -20.444 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: 6 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -265.254677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.254677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.337485 (E_RNA) where: Base-Base interactions energy: -169.808 where: short stacking energy: -67.720 Base-Backbone interact. energy: -0.551 local terms energy: -94.978734 where: bonds (distance) C4'-P energy: -20.193 bonds (distance) P-C4' energy: -27.324 flat angles C4'-P-C4' energy: -20.497 flat angles P-C4'-P energy: -12.206 tors. eta vs tors. theta energy: -14.758 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: 387 Temperature: 0.900000 Total energy: -494.970122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.970122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.041394 (E_RNA) where: Base-Base interactions energy: -342.326 where: short stacking energy: -157.666 Base-Backbone interact. energy: 0.220 local terms energy: -152.934852 where: bonds (distance) C4'-P energy: -26.953 bonds (distance) P-C4' energy: -25.718 flat angles C4'-P-C4' energy: -32.300 flat angles P-C4'-P energy: -23.314 tors. eta vs tors. theta energy: -44.650 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -482.392879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.392879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.478478 (E_RNA) where: Base-Base interactions energy: -337.871 where: short stacking energy: -153.579 Base-Backbone interact. energy: -0.065 local terms energy: -144.542433 where: bonds (distance) C4'-P energy: -23.198 bonds (distance) P-C4' energy: -28.014 flat angles C4'-P-C4' energy: -26.550 flat angles P-C4'-P energy: -20.336 tors. eta vs tors. theta energy: -46.445 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -472.528844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.528844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.598042 (E_RNA) where: Base-Base interactions energy: -319.464 where: short stacking energy: -152.784 Base-Backbone interact. energy: 1.544 local terms energy: -154.677833 where: bonds (distance) C4'-P energy: -28.049 bonds (distance) P-C4' energy: -25.911 flat angles C4'-P-C4' energy: -33.911 flat angles P-C4'-P energy: -20.498 tors. eta vs tors. theta energy: -46.308 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: 8 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -466.371335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.371335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.432147 (E_RNA) where: Base-Base interactions energy: -322.590 where: short stacking energy: -138.344 Base-Backbone interact. energy: -0.476 local terms energy: -143.365758 where: bonds (distance) C4'-P energy: -29.346 bonds (distance) P-C4' energy: -21.728 flat angles C4'-P-C4' energy: -30.142 flat angles P-C4'-P energy: -20.422 tors. eta vs tors. theta energy: -41.728 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: 387 Temperature: 1.100000 Total energy: -423.954514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.954514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.338940 (E_RNA) where: Base-Base interactions energy: -279.625 where: short stacking energy: -126.320 Base-Backbone interact. energy: -0.014 local terms energy: -144.699380 where: bonds (distance) C4'-P energy: -28.834 bonds (distance) P-C4' energy: -28.764 flat angles C4'-P-C4' energy: -26.916 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -37.966 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: 3 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -445.777477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.777477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.848873 (E_RNA) where: Base-Base interactions energy: -305.674 where: short stacking energy: -138.457 Base-Backbone interact. energy: -0.023 local terms energy: -140.152506 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -25.468 flat angles C4'-P-C4' energy: -25.565 flat angles P-C4'-P energy: -19.707 tors. eta vs tors. theta energy: -44.433 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: 387 Temperature: 1.200000 Total energy: -403.414481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.414481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.782906 (E_RNA) where: Base-Base interactions energy: -276.516 where: short stacking energy: -126.451 Base-Backbone interact. energy: -0.188 local terms energy: -127.079328 where: bonds (distance) C4'-P energy: -25.352 bonds (distance) P-C4' energy: -24.503 flat angles C4'-P-C4' energy: -25.709 flat angles P-C4'-P energy: -17.275 tors. eta vs tors. theta energy: -34.240 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -319.840621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.840621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.864447 (E_RNA) where: Base-Base interactions energy: -221.783 where: short stacking energy: -90.150 Base-Backbone interact. energy: -0.949 local terms energy: -97.132849 where: bonds (distance) C4'-P energy: -20.615 bonds (distance) P-C4' energy: -18.682 flat angles C4'-P-C4' energy: -23.719 flat angles P-C4'-P energy: -17.556 tors. eta vs tors. theta energy: -16.561 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -315.778756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.778756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.137328 (E_RNA) where: Base-Base interactions energy: -202.504 where: short stacking energy: -96.775 Base-Backbone interact. energy: -0.236 local terms energy: -113.397570 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -21.536 flat angles C4'-P-C4' energy: -26.636 flat angles P-C4'-P energy: -19.396 tors. eta vs tors. theta energy: -23.106 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -267.887631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.887631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.887631 (E_RNA) where: Base-Base interactions energy: -171.944 where: short stacking energy: -76.546 Base-Backbone interact. energy: -0.074 local terms energy: -95.869603 where: bonds (distance) C4'-P energy: -22.337 bonds (distance) P-C4' energy: -15.889 flat angles C4'-P-C4' energy: -27.731 flat angles P-C4'-P energy: -14.584 tors. eta vs tors. theta energy: -15.329 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: 1, replica: 7 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -492.829319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.829319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.867959 (E_RNA) where: Base-Base interactions energy: -341.763 where: short stacking energy: -151.949 Base-Backbone interact. energy: -0.078 local terms energy: -151.026803 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -28.024 flat angles C4'-P-C4' energy: -32.113 flat angles P-C4'-P energy: -20.199 tors. eta vs tors. theta energy: -45.292 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -484.410294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.410294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.708881 (E_RNA) where: Base-Base interactions energy: -326.467 where: short stacking energy: -149.430 Base-Backbone interact. energy: -0.067 local terms energy: -158.174388 where: bonds (distance) C4'-P energy: -30.337 bonds (distance) P-C4' energy: -31.492 flat angles C4'-P-C4' energy: -31.723 flat angles P-C4'-P energy: -18.395 tors. eta vs tors. theta energy: -46.228 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -482.672313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.672313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.720521 (E_RNA) where: Base-Base interactions energy: -325.032 where: short stacking energy: -148.764 Base-Backbone interact. energy: 0.003 local terms energy: -157.691855 where: bonds (distance) C4'-P energy: -30.323 bonds (distance) P-C4' energy: -27.638 flat angles C4'-P-C4' energy: -29.935 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -46.557 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: 10 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -468.556898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.556898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.564700 (E_RNA) where: Base-Base interactions energy: -317.801 where: short stacking energy: -153.428 Base-Backbone interact. energy: 0.360 local terms energy: -151.123903 where: bonds (distance) C4'-P energy: -26.755 bonds (distance) P-C4' energy: -30.547 flat angles C4'-P-C4' energy: -26.891 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -45.244 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -417.855600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.855600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.011406 (E_RNA) where: Base-Base interactions energy: -286.583 where: short stacking energy: -128.556 Base-Backbone interact. energy: -0.182 local terms energy: -131.246887 where: bonds (distance) C4'-P energy: -24.958 bonds (distance) P-C4' energy: -16.421 flat angles C4'-P-C4' energy: -27.209 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -37.211 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: 388 Temperature: 1.150000 Total energy: -416.439629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.439629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.691288 (E_RNA) where: Base-Base interactions energy: -289.619 where: short stacking energy: -136.926 Base-Backbone interact. energy: -0.491 local terms energy: -126.581738 where: bonds (distance) C4'-P energy: -24.419 bonds (distance) P-C4' energy: -26.335 flat angles C4'-P-C4' energy: -23.201 flat angles P-C4'-P energy: -14.605 tors. eta vs tors. theta energy: -38.021 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: 388 Temperature: 1.200000 Total energy: -403.483005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.483005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.582561 (E_RNA) where: Base-Base interactions energy: -259.161 where: short stacking energy: -114.972 Base-Backbone interact. energy: -0.198 local terms energy: -144.223837 where: bonds (distance) C4'-P energy: -30.595 bonds (distance) P-C4' energy: -27.609 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -22.842 tors. eta vs tors. theta energy: -32.540 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: 4 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -328.023194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.023194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.377723 (E_RNA) where: Base-Base interactions energy: -207.151 where: short stacking energy: -95.124 Base-Backbone interact. energy: -0.165 local terms energy: -121.062445 where: bonds (distance) C4'-P energy: -24.274 bonds (distance) P-C4' energy: -30.233 flat angles C4'-P-C4' energy: -24.175 flat angles P-C4'-P energy: -17.287 tors. eta vs tors. theta energy: -25.093 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: 9, replica: 9 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -313.156040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.156040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.223999 (E_RNA) where: Base-Base interactions energy: -206.929 where: short stacking energy: -97.943 Base-Backbone interact. energy: 0.109 local terms energy: -106.403698 where: bonds (distance) C4'-P energy: -13.391 bonds (distance) P-C4' energy: -26.940 flat angles C4'-P-C4' energy: -27.912 flat angles P-C4'-P energy: -15.769 tors. eta vs tors. theta energy: -22.391 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: 6 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -267.365075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.365075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.532884 (E_RNA) where: Base-Base interactions energy: -177.512 where: short stacking energy: -79.779 Base-Backbone interact. energy: 0.412 local terms energy: -90.433258 where: bonds (distance) C4'-P energy: -21.547 bonds (distance) P-C4' energy: -19.371 flat angles C4'-P-C4' energy: -22.016 flat angles P-C4'-P energy: -12.662 tors. eta vs tors. theta energy: -14.837 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: 7 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -490.256687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.256687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.262601 (E_RNA) where: Base-Base interactions energy: -343.774 where: short stacking energy: -157.119 Base-Backbone interact. energy: -0.178 local terms energy: -146.311040 where: bonds (distance) C4'-P energy: -22.407 bonds (distance) P-C4' energy: -28.294 flat angles C4'-P-C4' energy: -30.556 flat angles P-C4'-P energy: -18.110 tors. eta vs tors. theta energy: -46.945 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: 389 Temperature: 0.950000 Total energy: -481.385103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.385103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.481473 (E_RNA) where: Base-Base interactions energy: -325.384 where: short stacking energy: -152.648 Base-Backbone interact. energy: 0.097 local terms energy: -156.193902 where: bonds (distance) C4'-P energy: -30.857 bonds (distance) P-C4' energy: -26.717 flat angles C4'-P-C4' energy: -31.292 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -46.015 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -464.480494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.480494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.480494 (E_RNA) where: Base-Base interactions energy: -329.481 where: short stacking energy: -144.445 Base-Backbone interact. energy: -0.257 local terms energy: -134.742570 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -23.918 flat angles C4'-P-C4' energy: -29.521 flat angles P-C4'-P energy: -17.732 tors. eta vs tors. theta energy: -42.468 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -460.162714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.162714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.359329 (E_RNA) where: Base-Base interactions energy: -315.338 where: short stacking energy: -139.474 Base-Backbone interact. energy: 1.452 local terms energy: -146.472849 where: bonds (distance) C4'-P energy: -23.952 bonds (distance) P-C4' energy: -26.323 flat angles C4'-P-C4' energy: -30.498 flat angles P-C4'-P energy: -23.701 tors. eta vs tors. theta energy: -41.999 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: 3 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -419.249968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.249968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.249968 (E_RNA) where: Base-Base interactions energy: -285.599 where: short stacking energy: -131.907 Base-Backbone interact. energy: -0.502 local terms energy: -133.148696 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -24.338 flat angles C4'-P-C4' energy: -26.210 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -35.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -432.462555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.462555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.462555 (E_RNA) where: Base-Base interactions energy: -295.552 where: short stacking energy: -139.574 Base-Backbone interact. energy: -0.720 local terms energy: -136.190154 where: bonds (distance) C4'-P energy: -28.854 bonds (distance) P-C4' energy: -22.329 flat angles C4'-P-C4' energy: -29.650 flat angles P-C4'-P energy: -14.086 tors. eta vs tors. theta energy: -41.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -391.046934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.046934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.100607 (E_RNA) where: Base-Base interactions energy: -260.360 where: short stacking energy: -116.466 Base-Backbone interact. energy: -0.304 local terms energy: -130.435809 where: bonds (distance) C4'-P energy: -25.430 bonds (distance) P-C4' energy: -25.254 flat angles C4'-P-C4' energy: -23.873 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: -36.107 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -328.898841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.898841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.117196 (E_RNA) where: Base-Base interactions energy: -219.041 where: short stacking energy: -106.294 Base-Backbone interact. energy: -0.169 local terms energy: -109.907223 where: bonds (distance) C4'-P energy: -21.157 bonds (distance) P-C4' energy: -23.533 flat angles C4'-P-C4' energy: -20.862 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -20.455 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: 4 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -328.797522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.797522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.939661 (E_RNA) where: Base-Base interactions energy: -206.017 where: short stacking energy: -95.698 Base-Backbone interact. energy: -0.215 local terms energy: -122.706724 where: bonds (distance) C4'-P energy: -25.041 bonds (distance) P-C4' energy: -27.838 flat angles C4'-P-C4' energy: -25.620 flat angles P-C4'-P energy: -15.697 tors. eta vs tors. theta energy: -28.512 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -263.225153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.225153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.267898 (E_RNA) where: Base-Base interactions energy: -165.214 where: short stacking energy: -78.879 Base-Backbone interact. energy: 1.127 local terms energy: -99.180712 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -21.048 flat angles C4'-P-C4' energy: -23.290 flat angles P-C4'-P energy: -19.615 tors. eta vs tors. theta energy: -12.174 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -489.068953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.068953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.118350 (E_RNA) where: Base-Base interactions energy: -333.210 where: short stacking energy: -158.242 Base-Backbone interact. energy: 1.168 local terms energy: -157.076674 where: bonds (distance) C4'-P energy: -26.324 bonds (distance) P-C4' energy: -25.511 flat angles C4'-P-C4' energy: -34.751 flat angles P-C4'-P energy: -24.634 tors. eta vs tors. theta energy: -45.857 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -484.701522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.701522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.737225 (E_RNA) where: Base-Base interactions energy: -338.927 where: short stacking energy: -157.677 Base-Backbone interact. energy: -0.355 local terms energy: -145.455010 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -23.176 flat angles C4'-P-C4' energy: -29.133 flat angles P-C4'-P energy: -22.223 tors. eta vs tors. theta energy: -46.609 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: 390 Temperature: 1.000000 Total energy: -466.763699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.763699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.818266 (E_RNA) where: Base-Base interactions energy: -315.616 where: short stacking energy: -146.606 Base-Backbone interact. energy: -0.014 local terms energy: -151.187762 where: bonds (distance) C4'-P energy: -24.776 bonds (distance) P-C4' energy: -25.131 flat angles C4'-P-C4' energy: -31.997 flat angles P-C4'-P energy: -23.285 tors. eta vs tors. theta energy: -45.999 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -457.874452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.874452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.002153 (E_RNA) where: Base-Base interactions energy: -317.302 where: short stacking energy: -146.566 Base-Backbone interact. energy: -0.162 local terms energy: -140.537692 where: bonds (distance) C4'-P energy: -17.710 bonds (distance) P-C4' energy: -27.782 flat angles C4'-P-C4' energy: -29.857 flat angles P-C4'-P energy: -21.691 tors. eta vs tors. theta energy: -43.498 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: 3 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -453.145708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.145708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.281550 (E_RNA) where: Base-Base interactions energy: -324.201 where: short stacking energy: -145.284 Base-Backbone interact. energy: -0.213 local terms energy: -128.867408 where: bonds (distance) C4'-P energy: -21.269 bonds (distance) P-C4' energy: -27.840 flat angles C4'-P-C4' energy: -24.110 flat angles P-C4'-P energy: -13.597 tors. eta vs tors. theta energy: -42.051 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: 5 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -403.399472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.399472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.459395 (E_RNA) where: Base-Base interactions energy: -273.831 where: short stacking energy: -121.831 Base-Backbone interact. energy: -0.010 local terms energy: -129.618457 where: bonds (distance) C4'-P energy: -26.921 bonds (distance) P-C4' energy: -29.195 flat angles C4'-P-C4' energy: -22.124 flat angles P-C4'-P energy: -17.942 tors. eta vs tors. theta energy: -33.436 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: 390 Temperature: 1.200000 Total energy: -391.448530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.448530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.509042 (E_RNA) where: Base-Base interactions energy: -262.397 where: short stacking energy: -114.201 Base-Backbone interact. energy: -0.023 local terms energy: -129.088581 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -22.350 flat angles C4'-P-C4' energy: -22.641 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -37.243 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: 2 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -399.234849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.234849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.234849 (E_RNA) where: Base-Base interactions energy: -271.093 where: short stacking energy: -121.847 Base-Backbone interact. energy: -0.332 local terms energy: -127.809824 where: bonds (distance) C4'-P energy: -27.070 bonds (distance) P-C4' energy: -25.585 flat angles C4'-P-C4' energy: -27.623 flat angles P-C4'-P energy: -16.365 tors. eta vs tors. theta energy: -31.167 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -293.567842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.567842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.767027 (E_RNA) where: Base-Base interactions energy: -181.672 where: short stacking energy: -90.430 Base-Backbone interact. energy: -0.793 local terms energy: -111.301466 where: bonds (distance) C4'-P energy: -27.708 bonds (distance) P-C4' energy: -21.139 flat angles C4'-P-C4' energy: -26.271 flat angles P-C4'-P energy: -18.887 tors. eta vs tors. theta energy: -17.296 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -299.604303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.604303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.627184 (E_RNA) where: Base-Base interactions energy: -192.813 where: short stacking energy: -90.797 Base-Backbone interact. energy: -1.081 local terms energy: -105.732566 where: bonds (distance) C4'-P energy: -25.070 bonds (distance) P-C4' energy: -21.194 flat angles C4'-P-C4' energy: -23.212 flat angles P-C4'-P energy: -12.334 tors. eta vs tors. theta energy: -23.923 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: 7 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -490.827900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.827900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.853157 (E_RNA) where: Base-Base interactions energy: -340.522 where: short stacking energy: -161.502 Base-Backbone interact. energy: -0.239 local terms energy: -150.092356 where: bonds (distance) C4'-P energy: -27.775 bonds (distance) P-C4' energy: -24.493 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -44.685 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: 391 Temperature: 0.950000 Total energy: -478.616078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.616078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.696463 (E_RNA) where: Base-Base interactions energy: -324.306 where: short stacking energy: -155.965 Base-Backbone interact. energy: -0.656 local terms energy: -153.733832 where: bonds (distance) C4'-P energy: -27.674 bonds (distance) P-C4' energy: -29.350 flat angles C4'-P-C4' energy: -32.572 flat angles P-C4'-P energy: -20.006 tors. eta vs tors. theta energy: -44.132 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -475.992459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.992459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.281076 (E_RNA) where: Base-Base interactions energy: -325.556 where: short stacking energy: -149.864 Base-Backbone interact. energy: -0.265 local terms energy: -150.459276 where: bonds (distance) C4'-P energy: -22.958 bonds (distance) P-C4' energy: -25.794 flat angles C4'-P-C4' energy: -33.015 flat angles P-C4'-P energy: -21.643 tors. eta vs tors. theta energy: -47.049 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -455.762372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.762372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.811749 (E_RNA) where: Base-Base interactions energy: -312.741 where: short stacking energy: -147.540 Base-Backbone interact. energy: -0.200 local terms energy: -142.871004 where: bonds (distance) C4'-P energy: -25.400 bonds (distance) P-C4' energy: -22.065 flat angles C4'-P-C4' energy: -31.896 flat angles P-C4'-P energy: -18.823 tors. eta vs tors. theta energy: -44.687 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: 10 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -461.847668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.847668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.998302 (E_RNA) where: Base-Base interactions energy: -315.397 where: short stacking energy: -143.433 Base-Backbone interact. energy: -0.000 local terms energy: -146.600726 where: bonds (distance) C4'-P energy: -21.699 bonds (distance) P-C4' energy: -30.569 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -41.394 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -396.963113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.963113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.968699 (E_RNA) where: Base-Base interactions energy: -266.221 where: short stacking energy: -125.231 Base-Backbone interact. energy: -0.173 local terms energy: -130.574697 where: bonds (distance) C4'-P energy: -22.607 bonds (distance) P-C4' energy: -28.321 flat angles C4'-P-C4' energy: -25.284 flat angles P-C4'-P energy: -21.308 tors. eta vs tors. theta energy: -33.055 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: 5 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -394.096363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.096363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.145582 (E_RNA) where: Base-Base interactions energy: -269.241 where: short stacking energy: -122.456 Base-Backbone interact. energy: -0.046 local terms energy: -124.858593 where: bonds (distance) C4'-P energy: -17.565 bonds (distance) P-C4' energy: -25.669 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -19.627 tors. eta vs tors. theta energy: -31.417 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: 2 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -387.970448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.970448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.205908 (E_RNA) where: Base-Base interactions energy: -274.822 where: short stacking energy: -121.892 Base-Backbone interact. energy: -0.386 local terms energy: -112.997947 where: bonds (distance) C4'-P energy: -18.123 bonds (distance) P-C4' energy: -23.146 flat angles C4'-P-C4' energy: -21.799 flat angles P-C4'-P energy: -11.605 tors. eta vs tors. theta energy: -38.324 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: 6 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -297.101490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.101490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.168323 (E_RNA) where: Base-Base interactions energy: -198.582 where: short stacking energy: -100.454 Base-Backbone interact. energy: 0.821 local terms energy: -99.407055 where: bonds (distance) C4'-P energy: -22.903 bonds (distance) P-C4' energy: -17.182 flat angles C4'-P-C4' energy: -20.605 flat angles P-C4'-P energy: -13.096 tors. eta vs tors. theta energy: -25.622 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -303.479324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.479324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.526070 (E_RNA) where: Base-Base interactions energy: -202.203 where: short stacking energy: -89.510 Base-Backbone interact. energy: -0.473 local terms energy: -100.850140 where: bonds (distance) C4'-P energy: -28.907 bonds (distance) P-C4' energy: -25.987 flat angles C4'-P-C4' energy: -20.408 flat angles P-C4'-P energy: -7.101 tors. eta vs tors. theta energy: -18.446 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: 7 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -492.704894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.704894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.820458 (E_RNA) where: Base-Base interactions energy: -339.437 where: short stacking energy: -154.808 Base-Backbone interact. energy: -0.005 local terms energy: -153.377691 where: bonds (distance) C4'-P energy: -27.312 bonds (distance) P-C4' energy: -28.695 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -19.997 tors. eta vs tors. theta energy: -45.962 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: 392 Temperature: 0.950000 Total energy: -486.286932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.286932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.320850 (E_RNA) where: Base-Base interactions energy: -326.386 where: short stacking energy: -150.596 Base-Backbone interact. energy: -0.656 local terms energy: -159.278343 where: bonds (distance) C4'-P energy: -30.046 bonds (distance) P-C4' energy: -26.628 flat angles C4'-P-C4' energy: -28.701 flat angles P-C4'-P energy: -25.752 tors. eta vs tors. theta energy: -48.151 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: 392 Temperature: 1.000000 Total energy: -473.762890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.762890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.795315 (E_RNA) where: Base-Base interactions energy: -322.431 where: short stacking energy: -146.287 Base-Backbone interact. energy: -0.056 local terms energy: -151.308284 where: bonds (distance) C4'-P energy: -24.863 bonds (distance) P-C4' energy: -28.893 flat angles C4'-P-C4' energy: -29.872 flat angles P-C4'-P energy: -25.104 tors. eta vs tors. theta energy: -42.576 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: 4, replica: 8 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -465.806778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.806778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.919345 (E_RNA) where: Base-Base interactions energy: -315.960 where: short stacking energy: -148.774 Base-Backbone interact. energy: -0.058 local terms energy: -149.901257 where: bonds (distance) C4'-P energy: -24.137 bonds (distance) P-C4' energy: -26.521 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -20.366 tors. eta vs tors. theta energy: -47.256 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -454.414882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.414882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.648261 (E_RNA) where: Base-Base interactions energy: -305.666 where: short stacking energy: -141.239 Base-Backbone interact. energy: 1.131 local terms energy: -150.113701 where: bonds (distance) C4'-P energy: -26.043 bonds (distance) P-C4' energy: -30.692 flat angles C4'-P-C4' energy: -27.991 flat angles P-C4'-P energy: -20.933 tors. eta vs tors. theta energy: -44.455 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: 9 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -345.103817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.103817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.146425 (E_RNA) where: Base-Base interactions energy: -237.187 where: short stacking energy: -114.425 Base-Backbone interact. energy: 0.835 local terms energy: -108.794244 where: bonds (distance) C4'-P energy: -23.344 bonds (distance) P-C4' energy: -24.310 flat angles C4'-P-C4' energy: -22.498 flat angles P-C4'-P energy: -16.606 tors. eta vs tors. theta energy: -22.035 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -396.796114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.796114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.816806 (E_RNA) where: Base-Base interactions energy: -272.629 where: short stacking energy: -124.633 Base-Backbone interact. energy: -0.712 local terms energy: -123.476312 where: bonds (distance) C4'-P energy: -21.848 bonds (distance) P-C4' energy: -23.473 flat angles C4'-P-C4' energy: -26.578 flat angles P-C4'-P energy: -18.154 tors. eta vs tors. theta energy: -33.424 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -411.207193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.207193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.324595 (E_RNA) where: Base-Base interactions energy: -266.481 where: short stacking energy: -120.107 Base-Backbone interact. energy: -0.099 local terms energy: -144.744601 where: bonds (distance) C4'-P energy: -26.196 bonds (distance) P-C4' energy: -29.706 flat angles C4'-P-C4' energy: -32.679 flat angles P-C4'-P energy: -18.150 tors. eta vs tors. theta energy: -38.013 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: 9, replica: 4 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -339.020579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.020579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.418014 (E_RNA) where: Base-Base interactions energy: -223.940 where: short stacking energy: -92.609 Base-Backbone interact. energy: -2.438 local terms energy: -113.039485 where: bonds (distance) C4'-P energy: -24.821 bonds (distance) P-C4' energy: -26.227 flat angles C4'-P-C4' energy: -24.283 flat angles P-C4'-P energy: -10.629 tors. eta vs tors. theta energy: -27.079 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: 10, replica: 6 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -276.346677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.346677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.409572 (E_RNA) where: Base-Base interactions energy: -175.822 where: short stacking energy: -81.894 Base-Backbone interact. energy: -0.154 local terms energy: -100.434120 where: bonds (distance) C4'-P energy: -22.598 bonds (distance) P-C4' energy: -21.860 flat angles C4'-P-C4' energy: -19.287 flat angles P-C4'-P energy: -16.298 tors. eta vs tors. theta energy: -20.391 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: 7 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -495.087308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.087308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.187744 (E_RNA) where: Base-Base interactions energy: -338.310 where: short stacking energy: -152.773 Base-Backbone interact. energy: -0.127 local terms energy: -156.751004 where: bonds (distance) C4'-P energy: -28.067 bonds (distance) P-C4' energy: -27.590 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -47.606 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: 3 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -479.719865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.719865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.922587 (E_RNA) where: Base-Base interactions energy: -333.402 where: short stacking energy: -153.255 Base-Backbone interact. energy: -0.899 local terms energy: -145.621929 where: bonds (distance) C4'-P energy: -29.336 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -26.355 flat angles P-C4'-P energy: -15.797 tors. eta vs tors. theta energy: -44.848 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -470.936278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.936278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.057251 (E_RNA) where: Base-Base interactions energy: -326.405 where: short stacking energy: -154.587 Base-Backbone interact. energy: -0.493 local terms energy: -144.159177 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -23.549 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -18.001 tors. eta vs tors. theta energy: -44.364 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: 8 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -455.959986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.959986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.962980 (E_RNA) where: Base-Base interactions energy: -315.106 where: short stacking energy: -144.728 Base-Backbone interact. energy: -0.140 local terms energy: -140.716707 where: bonds (distance) C4'-P energy: -21.521 bonds (distance) P-C4' energy: -26.624 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -18.999 tors. eta vs tors. theta energy: -41.924 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -457.789388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.789388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.897821 (E_RNA) where: Base-Base interactions energy: -310.067 where: short stacking energy: -144.337 Base-Backbone interact. energy: -0.001 local terms energy: -147.829849 where: bonds (distance) C4'-P energy: -27.190 bonds (distance) P-C4' energy: -29.110 flat angles C4'-P-C4' energy: -30.400 flat angles P-C4'-P energy: -17.500 tors. eta vs tors. theta energy: -43.630 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: 393 Temperature: 1.150000 Total energy: -400.900919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.900919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.944957 (E_RNA) where: Base-Base interactions energy: -263.158 where: short stacking energy: -116.046 Base-Backbone interact. energy: -0.647 local terms energy: -137.139709 where: bonds (distance) C4'-P energy: -26.043 bonds (distance) P-C4' energy: -26.447 flat angles C4'-P-C4' energy: -26.875 flat angles P-C4'-P energy: -23.892 tors. eta vs tors. theta energy: -33.882 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -361.982923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.982923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.114412 (E_RNA) where: Base-Base interactions energy: -234.429 where: short stacking energy: -116.988 Base-Backbone interact. energy: -0.558 local terms energy: -127.127579 where: bonds (distance) C4'-P energy: -19.707 bonds (distance) P-C4' energy: -27.445 flat angles C4'-P-C4' energy: -31.741 flat angles P-C4'-P energy: -24.126 tors. eta vs tors. theta energy: -24.108 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: 4 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -343.522413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.522413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.617326 (E_RNA) where: Base-Base interactions energy: -227.916 where: short stacking energy: -103.616 Base-Backbone interact. energy: 2.735 local terms energy: -118.436377 where: bonds (distance) C4'-P energy: -19.505 bonds (distance) P-C4' energy: -28.982 flat angles C4'-P-C4' energy: -24.686 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -24.275 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -372.397681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.397681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.433597 (E_RNA) where: Base-Base interactions energy: -249.849 where: short stacking energy: -115.563 Base-Backbone interact. energy: -0.238 local terms energy: -122.347186 where: bonds (distance) C4'-P energy: -21.579 bonds (distance) P-C4' energy: -25.347 flat angles C4'-P-C4' energy: -23.281 flat angles P-C4'-P energy: -20.025 tors. eta vs tors. theta energy: -32.115 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -260.977567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.977567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.214746 (E_RNA) where: Base-Base interactions energy: -161.755 where: short stacking energy: -69.316 Base-Backbone interact. energy: -0.300 local terms energy: -99.159893 where: bonds (distance) C4'-P energy: -26.150 bonds (distance) P-C4' energy: -24.342 flat angles C4'-P-C4' energy: -21.407 flat angles P-C4'-P energy: -17.283 tors. eta vs tors. theta energy: -9.977 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: 7 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -489.583012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.583012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.583012 (E_RNA) where: Base-Base interactions energy: -339.825 where: short stacking energy: -151.707 Base-Backbone interact. energy: -0.062 local terms energy: -149.695674 where: bonds (distance) C4'-P energy: -26.685 bonds (distance) P-C4' energy: -24.483 flat angles C4'-P-C4' energy: -31.806 flat angles P-C4'-P energy: -23.035 tors. eta vs tors. theta energy: -43.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -476.821119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.821119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.873476 (E_RNA) where: Base-Base interactions energy: -329.780 where: short stacking energy: -154.930 Base-Backbone interact. energy: -0.009 local terms energy: -147.083641 where: bonds (distance) C4'-P energy: -24.308 bonds (distance) P-C4' energy: -27.906 flat angles C4'-P-C4' energy: -27.601 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -46.546 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: 1 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -475.971604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.971604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.007759 (E_RNA) where: Base-Base interactions energy: -327.401 where: short stacking energy: -149.598 Base-Backbone interact. energy: -0.641 local terms energy: -147.965933 where: bonds (distance) C4'-P energy: -20.635 bonds (distance) P-C4' energy: -32.133 flat angles C4'-P-C4' energy: -28.939 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -44.609 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: 394 Temperature: 1.050000 Total energy: -463.278918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.278918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.278918 (E_RNA) where: Base-Base interactions energy: -318.358 where: short stacking energy: -150.627 Base-Backbone interact. energy: -0.150 local terms energy: -144.771232 where: bonds (distance) C4'-P energy: -22.503 bonds (distance) P-C4' energy: -28.027 flat angles C4'-P-C4' energy: -30.764 flat angles P-C4'-P energy: -19.453 tors. eta vs tors. theta energy: -44.024 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -453.719461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.719461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.729268 (E_RNA) where: Base-Base interactions energy: -309.035 where: short stacking energy: -140.045 Base-Backbone interact. energy: -0.242 local terms energy: -144.453121 where: bonds (distance) C4'-P energy: -27.786 bonds (distance) P-C4' energy: -19.353 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -20.190 tors. eta vs tors. theta energy: -45.496 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: 2 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -427.635820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.635820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.796834 (E_RNA) where: Base-Base interactions energy: -290.669 where: short stacking energy: -116.764 Base-Backbone interact. energy: 0.716 local terms energy: -137.844191 where: bonds (distance) C4'-P energy: -25.446 bonds (distance) P-C4' energy: -27.659 flat angles C4'-P-C4' energy: -24.482 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -37.532 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: 9 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -352.764979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.764979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.771069 (E_RNA) where: Base-Base interactions energy: -238.550 where: short stacking energy: -107.930 Base-Backbone interact. energy: -0.144 local terms energy: -114.077117 where: bonds (distance) C4'-P energy: -24.171 bonds (distance) P-C4' energy: -24.077 flat angles C4'-P-C4' energy: -18.510 flat angles P-C4'-P energy: -18.649 tors. eta vs tors. theta energy: -28.670 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: 4 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -313.616360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.616360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.888787 (E_RNA) where: Base-Base interactions energy: -204.236 where: short stacking energy: -96.340 Base-Backbone interact. energy: -0.268 local terms energy: -109.384540 where: bonds (distance) C4'-P energy: -20.527 bonds (distance) P-C4' energy: -26.023 flat angles C4'-P-C4' energy: -22.258 flat angles P-C4'-P energy: -15.826 tors. eta vs tors. theta energy: -24.750 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -349.609167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.609167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.665969 (E_RNA) where: Base-Base interactions energy: -234.377 where: short stacking energy: -106.912 Base-Backbone interact. energy: -0.287 local terms energy: -115.002566 where: bonds (distance) C4'-P energy: -27.053 bonds (distance) P-C4' energy: -22.991 flat angles C4'-P-C4' energy: -25.849 flat angles P-C4'-P energy: -14.977 tors. eta vs tors. theta energy: -24.133 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: 6 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -274.133280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.133280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.417574 (E_RNA) where: Base-Base interactions energy: -184.742 where: short stacking energy: -81.592 Base-Backbone interact. energy: 1.499 local terms energy: -91.174211 where: bonds (distance) C4'-P energy: -18.873 bonds (distance) P-C4' energy: -26.647 flat angles C4'-P-C4' energy: -23.471 flat angles P-C4'-P energy: -13.092 tors. eta vs tors. theta energy: -9.091 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: 7 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -485.084034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.084034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.246688 (E_RNA) where: Base-Base interactions energy: -339.220 where: short stacking energy: -154.323 Base-Backbone interact. energy: -0.008 local terms energy: -146.017900 where: bonds (distance) C4'-P energy: -28.684 bonds (distance) P-C4' energy: -19.155 flat angles C4'-P-C4' energy: -31.792 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -44.548 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: 395 Temperature: 0.950000 Total energy: -471.533305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.533305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.552755 (E_RNA) where: Base-Base interactions energy: -326.384 where: short stacking energy: -152.653 Base-Backbone interact. energy: 0.008 local terms energy: -145.176596 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -23.931 flat angles C4'-P-C4' energy: -33.574 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -39.864 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: 3 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -469.102769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.102769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.591099 (E_RNA) where: Base-Base interactions energy: -320.032 where: short stacking energy: -143.140 Base-Backbone interact. energy: -0.756 local terms energy: -148.802987 where: bonds (distance) C4'-P energy: -29.604 bonds (distance) P-C4' energy: -25.103 flat angles C4'-P-C4' energy: -30.481 flat angles P-C4'-P energy: -22.334 tors. eta vs tors. theta energy: -41.281 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -464.770881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.770881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.853883 (E_RNA) where: Base-Base interactions energy: -329.651 where: short stacking energy: -150.668 Base-Backbone interact. energy: -0.164 local terms energy: -135.038606 where: bonds (distance) C4'-P energy: -17.670 bonds (distance) P-C4' energy: -24.323 flat angles C4'-P-C4' energy: -30.256 flat angles P-C4'-P energy: -19.874 tors. eta vs tors. theta energy: -42.915 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: 10 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -429.837108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.837108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.134153 (E_RNA) where: Base-Base interactions energy: -287.072 where: short stacking energy: -132.774 Base-Backbone interact. energy: -0.537 local terms energy: -142.525075 where: bonds (distance) C4'-P energy: -25.934 bonds (distance) P-C4' energy: -28.647 flat angles C4'-P-C4' energy: -27.183 flat angles P-C4'-P energy: -20.021 tors. eta vs tors. theta energy: -40.740 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -412.648849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.648849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.758581 (E_RNA) where: Base-Base interactions energy: -274.717 where: short stacking energy: -129.080 Base-Backbone interact. energy: -0.127 local terms energy: -137.914940 where: bonds (distance) C4'-P energy: -24.698 bonds (distance) P-C4' energy: -26.691 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -20.342 tors. eta vs tors. theta energy: -36.724 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -335.842259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.842259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.981145 (E_RNA) where: Base-Base interactions energy: -209.199 where: short stacking energy: -97.090 Base-Backbone interact. energy: -1.547 local terms energy: -125.235067 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -25.133 flat angles C4'-P-C4' energy: -30.403 flat angles P-C4'-P energy: -24.416 tors. eta vs tors. theta energy: -20.500 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -313.068952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.068952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.178930 (E_RNA) where: Base-Base interactions energy: -200.350 where: short stacking energy: -89.305 Base-Backbone interact. energy: -0.797 local terms energy: -112.031701 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -25.219 flat angles C4'-P-C4' energy: -25.144 flat angles P-C4'-P energy: -17.182 tors. eta vs tors. theta energy: -19.635 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: 395 Temperature: 1.300000 Total energy: -298.940045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.940045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.016058 (E_RNA) where: Base-Base interactions energy: -201.363 where: short stacking energy: -83.699 Base-Backbone interact. energy: 2.106 local terms energy: -99.758944 where: bonds (distance) C4'-P energy: -26.658 bonds (distance) P-C4' energy: -29.290 flat angles C4'-P-C4' energy: -16.617 flat angles P-C4'-P energy: -7.557 tors. eta vs tors. theta energy: -19.636 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -282.700396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.700396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.999295 (E_RNA) where: Base-Base interactions energy: -182.343 where: short stacking energy: -89.144 Base-Backbone interact. energy: -0.285 local terms energy: -100.371332 where: bonds (distance) C4'-P energy: -16.388 bonds (distance) P-C4' energy: -28.149 flat angles C4'-P-C4' energy: -22.267 flat angles P-C4'-P energy: -14.720 tors. eta vs tors. theta energy: -18.848 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: 396 Temperature: 0.900000 Total energy: -494.658281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.658281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.913061 (E_RNA) where: Base-Base interactions energy: -332.816 where: short stacking energy: -163.613 Base-Backbone interact. energy: -0.575 local terms energy: -161.522472 where: bonds (distance) C4'-P energy: -25.778 bonds (distance) P-C4' energy: -32.979 flat angles C4'-P-C4' energy: -34.239 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -45.917 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: 2, replica: 7 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -477.586865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.586865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.676167 (E_RNA) where: Base-Base interactions energy: -331.843 where: short stacking energy: -153.131 Base-Backbone interact. energy: 0.065 local terms energy: -145.897885 where: bonds (distance) C4'-P energy: -25.893 bonds (distance) P-C4' energy: -25.454 flat angles C4'-P-C4' energy: -30.804 flat angles P-C4'-P energy: -20.514 tors. eta vs tors. theta energy: -43.233 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: 396 Temperature: 1.000000 Total energy: -463.107542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.107542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.122571 (E_RNA) where: Base-Base interactions energy: -325.488 where: short stacking energy: -151.039 Base-Backbone interact. energy: -0.038 local terms energy: -137.596373 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -24.669 flat angles C4'-P-C4' energy: -22.732 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -41.513 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: 396 Temperature: 1.050000 Total energy: -462.170893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.170893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.430633 (E_RNA) where: Base-Base interactions energy: -326.029 where: short stacking energy: -145.760 Base-Backbone interact. energy: -0.498 local terms energy: -135.903877 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -17.927 flat angles C4'-P-C4' energy: -33.218 flat angles P-C4'-P energy: -18.670 tors. eta vs tors. theta energy: -40.853 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -426.872440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.872440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.001796 (E_RNA) where: Base-Base interactions energy: -287.943 where: short stacking energy: -132.194 Base-Backbone interact. energy: -2.226 local terms energy: -136.833398 where: bonds (distance) C4'-P energy: -23.662 bonds (distance) P-C4' energy: -26.003 flat angles C4'-P-C4' energy: -27.157 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -38.187 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -428.028983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.028983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.059462 (E_RNA) where: Base-Base interactions energy: -298.904 where: short stacking energy: -138.412 Base-Backbone interact. energy: -0.023 local terms energy: -129.132322 where: bonds (distance) C4'-P energy: -24.941 bonds (distance) P-C4' energy: -26.818 flat angles C4'-P-C4' energy: -25.459 flat angles P-C4'-P energy: -14.373 tors. eta vs tors. theta energy: -37.540 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: 9 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -350.987139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.987139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.022904 (E_RNA) where: Base-Base interactions energy: -231.336 where: short stacking energy: -107.398 Base-Backbone interact. energy: 0.024 local terms energy: -119.711560 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -25.128 flat angles C4'-P-C4' energy: -26.170 flat angles P-C4'-P energy: -18.703 tors. eta vs tors. theta energy: -27.462 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -337.851747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.851747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.880064 (E_RNA) where: Base-Base interactions energy: -228.498 where: short stacking energy: -95.695 Base-Backbone interact. energy: -0.138 local terms energy: -109.243777 where: bonds (distance) C4'-P energy: -19.827 bonds (distance) P-C4' energy: -27.540 flat angles C4'-P-C4' energy: -28.525 flat angles P-C4'-P energy: -9.104 tors. eta vs tors. theta energy: -24.247 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -307.274041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.274041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.684426 (E_RNA) where: Base-Base interactions energy: -203.201 where: short stacking energy: -90.913 Base-Backbone interact. energy: -0.397 local terms energy: -104.086208 where: bonds (distance) C4'-P energy: -21.902 bonds (distance) P-C4' energy: -17.427 flat angles C4'-P-C4' energy: -25.208 flat angles P-C4'-P energy: -20.778 tors. eta vs tors. theta energy: -18.771 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: 10, replica: 6 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -277.173070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.173070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.177732 (E_RNA) where: Base-Base interactions energy: -184.210 where: short stacking energy: -86.680 Base-Backbone interact. energy: -0.989 local terms energy: -91.978537 where: bonds (distance) C4'-P energy: -17.188 bonds (distance) P-C4' energy: -21.151 flat angles C4'-P-C4' energy: -18.919 flat angles P-C4'-P energy: -15.900 tors. eta vs tors. theta energy: -18.820 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -488.791343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.791343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.881854 (E_RNA) where: Base-Base interactions energy: -335.195 where: short stacking energy: -148.791 Base-Backbone interact. energy: -0.943 local terms energy: -152.743566 where: bonds (distance) C4'-P energy: -29.744 bonds (distance) P-C4' energy: -26.054 flat angles C4'-P-C4' energy: -31.560 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -45.402 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -488.182199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.182199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.318638 (E_RNA) where: Base-Base interactions energy: -326.907 where: short stacking energy: -144.965 Base-Backbone interact. energy: 0.838 local terms energy: -162.249262 where: bonds (distance) C4'-P energy: -28.858 bonds (distance) P-C4' energy: -31.728 flat angles C4'-P-C4' energy: -33.119 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -45.581 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: 397 Temperature: 1.000000 Total energy: -472.934245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.934245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.934245 (E_RNA) where: Base-Base interactions energy: -324.669 where: short stacking energy: -155.155 Base-Backbone interact. energy: -0.279 local terms energy: -147.986144 where: bonds (distance) C4'-P energy: -26.332 bonds (distance) P-C4' energy: -22.531 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -47.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -465.647591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.647591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.866006 (E_RNA) where: Base-Base interactions energy: -319.292 where: short stacking energy: -147.886 Base-Backbone interact. energy: -0.021 local terms energy: -146.552618 where: bonds (distance) C4'-P energy: -25.462 bonds (distance) P-C4' energy: -30.350 flat angles C4'-P-C4' energy: -28.136 flat angles P-C4'-P energy: -19.517 tors. eta vs tors. theta energy: -43.088 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: 2 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -412.817239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.817239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.837221 (E_RNA) where: Base-Base interactions energy: -283.052 where: short stacking energy: -129.785 Base-Backbone interact. energy: -0.349 local terms energy: -129.436408 where: bonds (distance) C4'-P energy: -21.417 bonds (distance) P-C4' energy: -21.985 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -21.159 tors. eta vs tors. theta energy: -34.500 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: 10 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -430.938082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.938082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.161313 (E_RNA) where: Base-Base interactions energy: -295.553 where: short stacking energy: -137.926 Base-Backbone interact. energy: -0.095 local terms energy: -135.513410 where: bonds (distance) C4'-P energy: -27.595 bonds (distance) P-C4' energy: -25.806 flat angles C4'-P-C4' energy: -21.183 flat angles P-C4'-P energy: -19.332 tors. eta vs tors. theta energy: -41.596 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -351.251929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.251929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.746101 (E_RNA) where: Base-Base interactions energy: -235.348 where: short stacking energy: -120.359 Base-Backbone interact. energy: -0.041 local terms energy: -116.357217 where: bonds (distance) C4'-P energy: -22.883 bonds (distance) P-C4' energy: -28.666 flat angles C4'-P-C4' energy: -22.395 flat angles P-C4'-P energy: -16.749 tors. eta vs tors. theta energy: -25.664 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -325.948166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.948166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.393013 (E_RNA) where: Base-Base interactions energy: -209.717 where: short stacking energy: -93.496 Base-Backbone interact. energy: -0.024 local terms energy: -116.651817 where: bonds (distance) C4'-P energy: -23.090 bonds (distance) P-C4' energy: -29.054 flat angles C4'-P-C4' energy: -30.450 flat angles P-C4'-P energy: -15.216 tors. eta vs tors. theta energy: -18.842 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: 5 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -309.342375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.342375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.476406 (E_RNA) where: Base-Base interactions energy: -200.506 where: short stacking energy: -84.535 Base-Backbone interact. energy: -0.491 local terms energy: -108.478817 where: bonds (distance) C4'-P energy: -21.401 bonds (distance) P-C4' energy: -20.761 flat angles C4'-P-C4' energy: -26.774 flat angles P-C4'-P energy: -17.740 tors. eta vs tors. theta energy: -21.804 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: 6 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -282.339026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.339026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.357312 (E_RNA) where: Base-Base interactions energy: -184.694 where: short stacking energy: -87.872 Base-Backbone interact. energy: 0.126 local terms energy: -97.789370 where: bonds (distance) C4'-P energy: -17.191 bonds (distance) P-C4' energy: -24.086 flat angles C4'-P-C4' energy: -22.937 flat angles P-C4'-P energy: -17.845 tors. eta vs tors. theta energy: -15.731 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -487.252187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.252187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.272296 (E_RNA) where: Base-Base interactions energy: -342.561 where: short stacking energy: -160.449 Base-Backbone interact. energy: 1.119 local terms energy: -145.830142 where: bonds (distance) C4'-P energy: -23.569 bonds (distance) P-C4' energy: -28.549 flat angles C4'-P-C4' energy: -31.401 flat angles P-C4'-P energy: -15.668 tors. eta vs tors. theta energy: -46.643 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: 1 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -480.611556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.611556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.627657 (E_RNA) where: Base-Base interactions energy: -329.997 where: short stacking energy: -147.655 Base-Backbone interact. energy: -0.075 local terms energy: -150.555600 where: bonds (distance) C4'-P energy: -22.774 bonds (distance) P-C4' energy: -28.415 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -23.851 tors. eta vs tors. theta energy: -44.517 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -483.349852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.349852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.407442 (E_RNA) where: Base-Base interactions energy: -328.893 where: short stacking energy: -150.048 Base-Backbone interact. energy: -0.008 local terms energy: -154.506093 where: bonds (distance) C4'-P energy: -28.751 bonds (distance) P-C4' energy: -29.135 flat angles C4'-P-C4' energy: -31.703 flat angles P-C4'-P energy: -20.013 tors. eta vs tors. theta energy: -44.905 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -468.838491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.838491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.916557 (E_RNA) where: Base-Base interactions energy: -324.168 where: short stacking energy: -144.695 Base-Backbone interact. energy: -0.028 local terms energy: -144.720422 where: bonds (distance) C4'-P energy: -19.340 bonds (distance) P-C4' energy: -30.699 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -19.237 tors. eta vs tors. theta energy: -44.485 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: 398 Temperature: 1.100000 Total energy: -425.394110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.394110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.507829 (E_RNA) where: Base-Base interactions energy: -294.677 where: short stacking energy: -134.669 Base-Backbone interact. energy: -0.276 local terms energy: -130.555234 where: bonds (distance) C4'-P energy: -24.937 bonds (distance) P-C4' energy: -20.938 flat angles C4'-P-C4' energy: -29.785 flat angles P-C4'-P energy: -19.847 tors. eta vs tors. theta energy: -35.049 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -395.565396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.565396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.806953 (E_RNA) where: Base-Base interactions energy: -258.303 where: short stacking energy: -114.615 Base-Backbone interact. energy: -0.552 local terms energy: -136.951510 where: bonds (distance) C4'-P energy: -26.866 bonds (distance) P-C4' energy: -27.172 flat angles C4'-P-C4' energy: -28.239 flat angles P-C4'-P energy: -25.154 tors. eta vs tors. theta energy: -29.521 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: 398 Temperature: 1.200000 Total energy: -367.607521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.607521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.656652 (E_RNA) where: Base-Base interactions energy: -254.590 where: short stacking energy: -105.361 Base-Backbone interact. energy: -0.243 local terms energy: -112.823828 where: bonds (distance) C4'-P energy: -19.503 bonds (distance) P-C4' energy: -30.377 flat angles C4'-P-C4' energy: -26.734 flat angles P-C4'-P energy: -14.878 tors. eta vs tors. theta energy: -21.332 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -332.205563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.205563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.380061 (E_RNA) where: Base-Base interactions energy: -217.908 where: short stacking energy: -95.074 Base-Backbone interact. energy: 0.066 local terms energy: -114.538204 where: bonds (distance) C4'-P energy: -20.537 bonds (distance) P-C4' energy: -21.626 flat angles C4'-P-C4' energy: -27.516 flat angles P-C4'-P energy: -22.496 tors. eta vs tors. theta energy: -22.363 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: 6 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -277.747279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.747279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.915004 (E_RNA) where: Base-Base interactions energy: -182.383 where: short stacking energy: -77.677 Base-Backbone interact. energy: -1.462 local terms energy: -94.069969 where: bonds (distance) C4'-P energy: -19.280 bonds (distance) P-C4' energy: -26.899 flat angles C4'-P-C4' energy: -22.129 flat angles P-C4'-P energy: -10.334 tors. eta vs tors. theta energy: -15.428 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: 5 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -279.529591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.529591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.728450 (E_RNA) where: Base-Base interactions energy: -198.823 where: short stacking energy: -87.298 Base-Backbone interact. energy: 0.726 local terms energy: -81.631068 where: bonds (distance) C4'-P energy: -6.345 bonds (distance) P-C4' energy: -20.310 flat angles C4'-P-C4' energy: -19.734 flat angles P-C4'-P energy: -16.471 tors. eta vs tors. theta energy: -18.770 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -487.566229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.566229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.741135 (E_RNA) where: Base-Base interactions energy: -336.900 where: short stacking energy: -151.486 Base-Backbone interact. energy: -0.004 local terms energy: -150.836910 where: bonds (distance) C4'-P energy: -24.965 bonds (distance) P-C4' energy: -29.022 flat angles C4'-P-C4' energy: -32.373 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: -44.044 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -484.463116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.463116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.590871 (E_RNA) where: Base-Base interactions energy: -335.809 where: short stacking energy: -154.378 Base-Backbone interact. energy: -0.007 local terms energy: -148.774488 where: bonds (distance) C4'-P energy: -24.221 bonds (distance) P-C4' energy: -19.924 flat angles C4'-P-C4' energy: -32.543 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -48.581 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -483.412488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.412488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.502834 (E_RNA) where: Base-Base interactions energy: -329.135 where: short stacking energy: -153.719 Base-Backbone interact. energy: -0.217 local terms energy: -154.151118 where: bonds (distance) C4'-P energy: -24.191 bonds (distance) P-C4' energy: -27.496 flat angles C4'-P-C4' energy: -33.867 flat angles P-C4'-P energy: -21.561 tors. eta vs tors. theta energy: -47.037 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: 8 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -467.924348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.924348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.064272 (E_RNA) where: Base-Base interactions energy: -321.945 where: short stacking energy: -151.969 Base-Backbone interact. energy: -0.397 local terms energy: -145.722100 where: bonds (distance) C4'-P energy: -25.926 bonds (distance) P-C4' energy: -25.919 flat angles C4'-P-C4' energy: -30.783 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -42.181 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: 399 Temperature: 1.100000 Total energy: -424.722501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.722501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.722501 (E_RNA) where: Base-Base interactions energy: -283.237 where: short stacking energy: -134.180 Base-Backbone interact. energy: -0.148 local terms energy: -141.336739 where: bonds (distance) C4'-P energy: -22.412 bonds (distance) P-C4' energy: -28.180 flat angles C4'-P-C4' energy: -32.376 flat angles P-C4'-P energy: -20.960 tors. eta vs tors. theta energy: -37.409 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: 6, replica: 10 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -398.015724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.015724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.058313 (E_RNA) where: Base-Base interactions energy: -278.878 where: short stacking energy: -129.390 Base-Backbone interact. energy: -0.366 local terms energy: -118.813823 where: bonds (distance) C4'-P energy: -22.520 bonds (distance) P-C4' energy: -21.378 flat angles C4'-P-C4' energy: -22.732 flat angles P-C4'-P energy: -19.489 tors. eta vs tors. theta energy: -32.695 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -393.505624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.505624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.558319 (E_RNA) where: Base-Base interactions energy: -272.584 where: short stacking energy: -124.813 Base-Backbone interact. energy: -1.189 local terms energy: -119.784908 where: bonds (distance) C4'-P energy: -27.855 bonds (distance) P-C4' energy: -17.257 flat angles C4'-P-C4' energy: -29.373 flat angles P-C4'-P energy: -20.426 tors. eta vs tors. theta energy: -24.874 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -343.667252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.667252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.852705 (E_RNA) where: Base-Base interactions energy: -223.245 where: short stacking energy: -104.820 Base-Backbone interact. energy: -0.667 local terms energy: -119.940997 where: bonds (distance) C4'-P energy: -23.164 bonds (distance) P-C4' energy: -23.050 flat angles C4'-P-C4' energy: -20.018 flat angles P-C4'-P energy: -20.318 tors. eta vs tors. theta energy: -33.391 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: 6 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -280.533220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.533220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.553190 (E_RNA) where: Base-Base interactions energy: -183.603 where: short stacking energy: -83.083 Base-Backbone interact. energy: 0.397 local terms energy: -97.348013 where: bonds (distance) C4'-P energy: -20.043 bonds (distance) P-C4' energy: -22.242 flat angles C4'-P-C4' energy: -23.710 flat angles P-C4'-P energy: -15.237 tors. eta vs tors. theta energy: -16.116 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -273.618123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.618123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.738131 (E_RNA) where: Base-Base interactions energy: -170.574 where: short stacking energy: -65.386 Base-Backbone interact. energy: -0.304 local terms energy: -102.859940 where: bonds (distance) C4'-P energy: -23.740 bonds (distance) P-C4' energy: -22.416 flat angles C4'-P-C4' energy: -24.055 flat angles P-C4'-P energy: -22.210 tors. eta vs tors. theta energy: -10.439 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: 400 Temperature: 0.900000 Total energy: -494.145885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.145885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.162229 (E_RNA) where: Base-Base interactions energy: -336.973 where: short stacking energy: -154.977 Base-Backbone interact. energy: -0.585 local terms energy: -156.604271 where: bonds (distance) C4'-P energy: -26.652 bonds (distance) P-C4' energy: -29.864 flat angles C4'-P-C4' energy: -31.801 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -45.220 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: 400 Temperature: 0.950000 Total energy: -482.216016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.216016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.360170 (E_RNA) where: Base-Base interactions energy: -327.432 where: short stacking energy: -151.893 Base-Backbone interact. energy: -1.457 local terms energy: -153.471161 where: bonds (distance) C4'-P energy: -27.901 bonds (distance) P-C4' energy: -27.773 flat angles C4'-P-C4' energy: -32.968 flat angles P-C4'-P energy: -18.767 tors. eta vs tors. theta energy: -46.063 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: 8 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -469.637894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.637894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.646571 (E_RNA) where: Base-Base interactions energy: -321.758 where: short stacking energy: -142.309 Base-Backbone interact. energy: -0.020 local terms energy: -147.869325 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -22.420 flat angles C4'-P-C4' energy: -32.758 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -44.083 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -464.194026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.194026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.210243 (E_RNA) where: Base-Base interactions energy: -324.378 where: short stacking energy: -149.376 Base-Backbone interact. energy: -0.251 local terms energy: -139.580741 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -26.543 flat angles C4'-P-C4' energy: -26.038 flat angles P-C4'-P energy: -19.608 tors. eta vs tors. theta energy: -44.478 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: 10 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -435.772717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.772717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.824796 (E_RNA) where: Base-Base interactions energy: -295.711 where: short stacking energy: -136.169 Base-Backbone interact. energy: -0.110 local terms energy: -140.003583 where: bonds (distance) C4'-P energy: -26.690 bonds (distance) P-C4' energy: -25.065 flat angles C4'-P-C4' energy: -25.284 flat angles P-C4'-P energy: -20.768 tors. eta vs tors. theta energy: -42.197 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: 2 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -441.675243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.675243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.776297 (E_RNA) where: Base-Base interactions energy: -301.725 where: short stacking energy: -129.942 Base-Backbone interact. energy: -0.007 local terms energy: -140.043879 where: bonds (distance) C4'-P energy: -26.399 bonds (distance) P-C4' energy: -26.357 flat angles C4'-P-C4' energy: -28.827 flat angles P-C4'-P energy: -19.050 tors. eta vs tors. theta energy: -39.410 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -375.800772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.800772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.916761 (E_RNA) where: Base-Base interactions energy: -249.640 where: short stacking energy: -108.340 Base-Backbone interact. energy: -0.980 local terms energy: -125.296984 where: bonds (distance) C4'-P energy: -26.610 bonds (distance) P-C4' energy: -21.536 flat angles C4'-P-C4' energy: -29.060 flat angles P-C4'-P energy: -19.175 tors. eta vs tors. theta energy: -28.915 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: 9 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -366.260108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.260108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.522327 (E_RNA) where: Base-Base interactions energy: -235.542 where: short stacking energy: -115.279 Base-Backbone interact. energy: -0.394 local terms energy: -130.586446 where: bonds (distance) C4'-P energy: -26.250 bonds (distance) P-C4' energy: -24.219 flat angles C4'-P-C4' energy: -28.545 flat angles P-C4'-P energy: -17.257 tors. eta vs tors. theta energy: -34.317 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -299.152423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.152423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.230574 (E_RNA) where: Base-Base interactions energy: -187.861 where: short stacking energy: -89.697 Base-Backbone interact. energy: -0.441 local terms energy: -110.928352 where: bonds (distance) C4'-P energy: -25.476 bonds (distance) P-C4' energy: -24.421 flat angles C4'-P-C4' energy: -24.002 flat angles P-C4'-P energy: -14.256 tors. eta vs tors. theta energy: -22.774 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -281.025373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.025373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.128927 (E_RNA) where: Base-Base interactions energy: -184.697 where: short stacking energy: -91.993 Base-Backbone interact. energy: -0.547 local terms energy: -95.884189 where: bonds (distance) C4'-P energy: -18.350 bonds (distance) P-C4' energy: -23.437 flat angles C4'-P-C4' energy: -19.206 flat angles P-C4'-P energy: -17.464 tors. eta vs tors. theta energy: -17.427 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: 401 Temperature: 0.900000 Total energy: -500.416805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.416805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.442719 (E_RNA) where: Base-Base interactions energy: -337.074 where: short stacking energy: -150.003 Base-Backbone interact. energy: -0.087 local terms energy: -163.281713 where: bonds (distance) C4'-P energy: -28.217 bonds (distance) P-C4' energy: -29.435 flat angles C4'-P-C4' energy: -34.933 flat angles P-C4'-P energy: -24.834 tors. eta vs tors. theta energy: -45.863 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: 8 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -490.492937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.492937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.662712 (E_RNA) where: Base-Base interactions energy: -335.086 where: short stacking energy: -156.874 Base-Backbone interact. energy: -0.848 local terms energy: -154.728009 where: bonds (distance) C4'-P energy: -27.037 bonds (distance) P-C4' energy: -24.535 flat angles C4'-P-C4' energy: -32.864 flat angles P-C4'-P energy: -24.375 tors. eta vs tors. theta energy: -45.917 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -477.725411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.725411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.774873 (E_RNA) where: Base-Base interactions energy: -325.818 where: short stacking energy: -148.334 Base-Backbone interact. energy: -0.310 local terms energy: -151.647136 where: bonds (distance) C4'-P energy: -23.914 bonds (distance) P-C4' energy: -27.215 flat angles C4'-P-C4' energy: -32.061 flat angles P-C4'-P energy: -21.456 tors. eta vs tors. theta energy: -47.001 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: 10 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -438.259359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.259359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.270854 (E_RNA) where: Base-Base interactions energy: -291.779 where: short stacking energy: -138.086 Base-Backbone interact. energy: -0.099 local terms energy: -146.393360 where: bonds (distance) C4'-P energy: -28.293 bonds (distance) P-C4' energy: -27.557 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -37.178 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -458.555592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.555592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.707061 (E_RNA) where: Base-Base interactions energy: -319.371 where: short stacking energy: -150.972 Base-Backbone interact. energy: 0.378 local terms energy: -139.714543 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -27.597 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -14.543 tors. eta vs tors. theta energy: -43.063 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: 2 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -414.350358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.350358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.364279 (E_RNA) where: Base-Base interactions energy: -279.490 where: short stacking energy: -130.193 Base-Backbone interact. energy: -0.521 local terms energy: -134.353462 where: bonds (distance) C4'-P energy: -19.822 bonds (distance) P-C4' energy: -29.341 flat angles C4'-P-C4' energy: -27.402 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -37.415 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: 7, replica: 4 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -382.588362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.588362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.724790 (E_RNA) where: Base-Base interactions energy: -260.652 where: short stacking energy: -107.401 Base-Backbone interact. energy: 0.100 local terms energy: -122.173081 where: bonds (distance) C4'-P energy: -20.376 bonds (distance) P-C4' energy: -24.712 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -18.482 tors. eta vs tors. theta energy: -29.843 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: 5 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -305.777789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.777789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.923413 (E_RNA) where: Base-Base interactions energy: -201.830 where: short stacking energy: -100.524 Base-Backbone interact. energy: -0.618 local terms energy: -103.475691 where: bonds (distance) C4'-P energy: -18.992 bonds (distance) P-C4' energy: -24.242 flat angles C4'-P-C4' energy: -27.052 flat angles P-C4'-P energy: -13.011 tors. eta vs tors. theta energy: -20.178 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -383.720535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.720535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.720535 (E_RNA) where: Base-Base interactions energy: -263.228 where: short stacking energy: -117.292 Base-Backbone interact. energy: 0.517 local terms energy: -121.009817 where: bonds (distance) C4'-P energy: -25.765 bonds (distance) P-C4' energy: -19.433 flat angles C4'-P-C4' energy: -26.951 flat angles P-C4'-P energy: -17.865 tors. eta vs tors. theta energy: -30.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -269.760176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.760176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.899614 (E_RNA) where: Base-Base interactions energy: -183.334 where: short stacking energy: -86.863 Base-Backbone interact. energy: -0.190 local terms energy: -86.375554 where: bonds (distance) C4'-P energy: -25.917 bonds (distance) P-C4' energy: -19.130 flat angles C4'-P-C4' energy: -16.026 flat angles P-C4'-P energy: -12.857 tors. eta vs tors. theta energy: -12.446 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: 8 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -488.363551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.363551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.396291 (E_RNA) where: Base-Base interactions energy: -332.828 where: short stacking energy: -147.601 Base-Backbone interact. energy: -0.012 local terms energy: -155.556282 where: bonds (distance) C4'-P energy: -29.898 bonds (distance) P-C4' energy: -27.540 flat angles C4'-P-C4' energy: -33.449 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -41.666 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -492.275468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.275468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.429378 (E_RNA) where: Base-Base interactions energy: -339.258 where: short stacking energy: -158.497 Base-Backbone interact. energy: -0.009 local terms energy: -153.162992 where: bonds (distance) C4'-P energy: -29.954 bonds (distance) P-C4' energy: -25.902 flat angles C4'-P-C4' energy: -30.214 flat angles P-C4'-P energy: -21.147 tors. eta vs tors. theta energy: -45.946 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: 3, replica: 1 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -471.990552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.990552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.071650 (E_RNA) where: Base-Base interactions energy: -326.639 where: short stacking energy: -148.416 Base-Backbone interact. energy: -0.075 local terms energy: -145.358524 where: bonds (distance) C4'-P energy: -18.798 bonds (distance) P-C4' energy: -27.769 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -21.790 tors. eta vs tors. theta energy: -45.275 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -438.249135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.249135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.419454 (E_RNA) where: Base-Base interactions energy: -304.986 where: short stacking energy: -142.540 Base-Backbone interact. energy: -0.071 local terms energy: -133.362521 where: bonds (distance) C4'-P energy: -22.710 bonds (distance) P-C4' energy: -23.984 flat angles C4'-P-C4' energy: -27.758 flat angles P-C4'-P energy: -20.753 tors. eta vs tors. theta energy: -38.158 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: 3 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -471.912579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.912579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.954244 (E_RNA) where: Base-Base interactions energy: -317.978 where: short stacking energy: -151.359 Base-Backbone interact. energy: -0.023 local terms energy: -153.953795 where: bonds (distance) C4'-P energy: -30.985 bonds (distance) P-C4' energy: -27.616 flat angles C4'-P-C4' energy: -31.108 flat angles P-C4'-P energy: -20.016 tors. eta vs tors. theta energy: -44.229 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: 2 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -409.071597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.071597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.083947 (E_RNA) where: Base-Base interactions energy: -284.318 where: short stacking energy: -130.650 Base-Backbone interact. energy: -0.126 local terms energy: -124.639886 where: bonds (distance) C4'-P energy: -18.323 bonds (distance) P-C4' energy: -21.895 flat angles C4'-P-C4' energy: -23.576 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -37.013 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -368.973875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.973875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.156120 (E_RNA) where: Base-Base interactions energy: -253.898 where: short stacking energy: -106.844 Base-Backbone interact. energy: -0.521 local terms energy: -114.736769 where: bonds (distance) C4'-P energy: -18.599 bonds (distance) P-C4' energy: -30.748 flat angles C4'-P-C4' energy: -26.569 flat angles P-C4'-P energy: -12.294 tors. eta vs tors. theta energy: -26.527 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: 402 Temperature: 1.250000 Total energy: -303.829801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.829801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.916204 (E_RNA) where: Base-Base interactions energy: -205.430 where: short stacking energy: -88.655 Base-Backbone interact. energy: -0.557 local terms energy: -97.929141 where: bonds (distance) C4'-P energy: -22.850 bonds (distance) P-C4' energy: -22.374 flat angles C4'-P-C4' energy: -21.626 flat angles P-C4'-P energy: -12.016 tors. eta vs tors. theta energy: -19.064 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: 402 Temperature: 1.300000 Total energy: -387.912500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.912500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.941177 (E_RNA) where: Base-Base interactions energy: -262.758 where: short stacking energy: -114.827 Base-Backbone interact. energy: -0.705 local terms energy: -124.478738 where: bonds (distance) C4'-P energy: -18.774 bonds (distance) P-C4' energy: -29.741 flat angles C4'-P-C4' energy: -25.032 flat angles P-C4'-P energy: -17.669 tors. eta vs tors. theta energy: -33.262 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -270.552499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.552499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.732847 (E_RNA) where: Base-Base interactions energy: -161.035 where: short stacking energy: -66.361 Base-Backbone interact. energy: -0.417 local terms energy: -109.280278 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -23.230 flat angles C4'-P-C4' energy: -26.482 flat angles P-C4'-P energy: -18.115 tors. eta vs tors. theta energy: -15.644 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -495.693848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.693848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.817611 (E_RNA) where: Base-Base interactions energy: -338.329 where: short stacking energy: -153.449 Base-Backbone interact. energy: -0.576 local terms energy: -156.912703 where: bonds (distance) C4'-P energy: -27.185 bonds (distance) P-C4' energy: -27.373 flat angles C4'-P-C4' energy: -33.524 flat angles P-C4'-P energy: -22.149 tors. eta vs tors. theta energy: -46.683 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -473.528877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.528877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.779348 (E_RNA) where: Base-Base interactions energy: -321.101 where: short stacking energy: -153.999 Base-Backbone interact. energy: 0.039 local terms energy: -152.717342 where: bonds (distance) C4'-P energy: -26.253 bonds (distance) P-C4' energy: -30.627 flat angles C4'-P-C4' energy: -28.330 flat angles P-C4'-P energy: -24.772 tors. eta vs tors. theta energy: -42.736 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -474.288955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.288955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.348832 (E_RNA) where: Base-Base interactions energy: -323.493 where: short stacking energy: -151.890 Base-Backbone interact. energy: -0.027 local terms energy: -150.829338 where: bonds (distance) C4'-P energy: -25.619 bonds (distance) P-C4' energy: -28.915 flat angles C4'-P-C4' energy: -29.608 flat angles P-C4'-P energy: -20.192 tors. eta vs tors. theta energy: -46.495 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: 403 Temperature: 1.050000 Total energy: -461.719984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.719984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.721292 (E_RNA) where: Base-Base interactions energy: -322.180 where: short stacking energy: -142.139 Base-Backbone interact. energy: -0.033 local terms energy: -139.508023 where: bonds (distance) C4'-P energy: -21.042 bonds (distance) P-C4' energy: -26.062 flat angles C4'-P-C4' energy: -32.547 flat angles P-C4'-P energy: -17.650 tors. eta vs tors. theta energy: -42.207 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: 10 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -428.933454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.933454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.999086 (E_RNA) where: Base-Base interactions energy: -299.368 where: short stacking energy: -135.293 Base-Backbone interact. energy: -0.069 local terms energy: -129.562453 where: bonds (distance) C4'-P energy: -15.822 bonds (distance) P-C4' energy: -24.996 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -19.956 tors. eta vs tors. theta energy: -36.873 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: 403 Temperature: 1.150000 Total energy: -423.524984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.524984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.791579 (E_RNA) where: Base-Base interactions energy: -296.295 where: short stacking energy: -137.932 Base-Backbone interact. energy: -0.043 local terms energy: -127.453695 where: bonds (distance) C4'-P energy: -20.723 bonds (distance) P-C4' energy: -21.036 flat angles C4'-P-C4' energy: -25.261 flat angles P-C4'-P energy: -18.154 tors. eta vs tors. theta energy: -42.279 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: 4 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -358.149955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.149955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.207398 (E_RNA) where: Base-Base interactions energy: -253.345 where: short stacking energy: -105.683 Base-Backbone interact. energy: -0.547 local terms energy: -104.315342 where: bonds (distance) C4'-P energy: -18.658 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -16.141 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -24.905 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: 9 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -368.212669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.212669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.250374 (E_RNA) where: Base-Base interactions energy: -258.997 where: short stacking energy: -112.137 Base-Backbone interact. energy: -0.118 local terms energy: -109.135798 where: bonds (distance) C4'-P energy: -18.524 bonds (distance) P-C4' energy: -20.365 flat angles C4'-P-C4' energy: -26.219 flat angles P-C4'-P energy: -16.860 tors. eta vs tors. theta energy: -27.168 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -313.994591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.994591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.066504 (E_RNA) where: Base-Base interactions energy: -202.595 where: short stacking energy: -87.018 Base-Backbone interact. energy: -0.065 local terms energy: -111.406359 where: bonds (distance) C4'-P energy: -28.402 bonds (distance) P-C4' energy: -21.614 flat angles C4'-P-C4' energy: -19.070 flat angles P-C4'-P energy: -18.731 tors. eta vs tors. theta energy: -23.590 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: 403 Temperature: 1.350000 Total energy: -281.577511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.577511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.632089 (E_RNA) where: Base-Base interactions energy: -168.665 where: short stacking energy: -73.265 Base-Backbone interact. energy: -0.117 local terms energy: -112.849850 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -28.270 flat angles C4'-P-C4' energy: -25.448 flat angles P-C4'-P energy: -15.788 tors. eta vs tors. theta energy: -16.761 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -485.551380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.551380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.648252 (E_RNA) where: Base-Base interactions energy: -332.501 where: short stacking energy: -154.726 Base-Backbone interact. energy: -0.650 local terms energy: -152.497103 where: bonds (distance) C4'-P energy: -29.268 bonds (distance) P-C4' energy: -26.407 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -20.853 tors. eta vs tors. theta energy: -45.025 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: 7 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -478.416408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.416408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.497997 (E_RNA) where: Base-Base interactions energy: -321.458 where: short stacking energy: -147.764 Base-Backbone interact. energy: -0.347 local terms energy: -156.693538 where: bonds (distance) C4'-P energy: -27.834 bonds (distance) P-C4' energy: -28.886 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -45.086 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -474.663903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.663903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.674273 (E_RNA) where: Base-Base interactions energy: -323.730 where: short stacking energy: -147.630 Base-Backbone interact. energy: -0.814 local terms energy: -150.130929 where: bonds (distance) C4'-P energy: -25.301 bonds (distance) P-C4' energy: -23.193 flat angles C4'-P-C4' energy: -33.435 flat angles P-C4'-P energy: -24.329 tors. eta vs tors. theta energy: -43.872 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: 404 Temperature: 1.050000 Total energy: -465.537809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.537809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.542023 (E_RNA) where: Base-Base interactions energy: -317.100 where: short stacking energy: -146.617 Base-Backbone interact. energy: 1.413 local terms energy: -149.855212 where: bonds (distance) C4'-P energy: -30.738 bonds (distance) P-C4' energy: -23.148 flat angles C4'-P-C4' energy: -27.474 flat angles P-C4'-P energy: -22.632 tors. eta vs tors. theta energy: -45.864 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -478.246700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.246700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.298348 (E_RNA) where: Base-Base interactions energy: -329.333 where: short stacking energy: -152.629 Base-Backbone interact. energy: -0.241 local terms energy: -148.723960 where: bonds (distance) C4'-P energy: -25.637 bonds (distance) P-C4' energy: -22.618 flat angles C4'-P-C4' energy: -32.621 flat angles P-C4'-P energy: -24.935 tors. eta vs tors. theta energy: -42.914 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: 2 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -390.270002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.270002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.501181 (E_RNA) where: Base-Base interactions energy: -264.720 where: short stacking energy: -123.080 Base-Backbone interact. energy: -0.388 local terms energy: -125.393503 where: bonds (distance) C4'-P energy: -17.943 bonds (distance) P-C4' energy: -30.117 flat angles C4'-P-C4' energy: -26.483 flat angles P-C4'-P energy: -16.451 tors. eta vs tors. theta energy: -34.400 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: 9 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -341.215485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.215485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.316146 (E_RNA) where: Base-Base interactions energy: -229.357 where: short stacking energy: -100.855 Base-Backbone interact. energy: 0.802 local terms energy: -112.761269 where: bonds (distance) C4'-P energy: -25.538 bonds (distance) P-C4' energy: -26.655 flat angles C4'-P-C4' energy: -20.844 flat angles P-C4'-P energy: -13.220 tors. eta vs tors. theta energy: -26.505 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: 4 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -288.501878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.501878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.786406 (E_RNA) where: Base-Base interactions energy: -189.410 where: short stacking energy: -86.909 Base-Backbone interact. energy: -0.291 local terms energy: -99.085348 where: bonds (distance) C4'-P energy: -27.682 bonds (distance) P-C4' energy: -23.405 flat angles C4'-P-C4' energy: -21.565 flat angles P-C4'-P energy: -9.805 tors. eta vs tors. theta energy: -16.629 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: 6 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -272.314369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.314369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.369714 (E_RNA) where: Base-Base interactions energy: -179.609 where: short stacking energy: -79.155 Base-Backbone interact. energy: 0.542 local terms energy: -93.303285 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -20.148 flat angles C4'-P-C4' energy: -14.878 flat angles P-C4'-P energy: -20.772 tors. eta vs tors. theta energy: -11.073 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -290.249097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.249097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.615666 (E_RNA) where: Base-Base interactions energy: -187.623 where: short stacking energy: -93.088 Base-Backbone interact. energy: -0.334 local terms energy: -102.658471 where: bonds (distance) C4'-P energy: -17.108 bonds (distance) P-C4' energy: -27.222 flat angles C4'-P-C4' energy: -19.814 flat angles P-C4'-P energy: -13.350 tors. eta vs tors. theta energy: -25.165 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: 1, replica: 8 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -501.075199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.075199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.077943 (E_RNA) where: Base-Base interactions energy: -340.492 where: short stacking energy: -166.556 Base-Backbone interact. energy: -0.002 local terms energy: -160.584199 where: bonds (distance) C4'-P energy: -28.861 bonds (distance) P-C4' energy: -30.135 flat angles C4'-P-C4' energy: -31.186 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: -47.930 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -487.071454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.071454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.105921 (E_RNA) where: Base-Base interactions energy: -333.887 where: short stacking energy: -153.404 Base-Backbone interact. energy: -0.012 local terms energy: -153.206616 where: bonds (distance) C4'-P energy: -23.173 bonds (distance) P-C4' energy: -26.269 flat angles C4'-P-C4' energy: -33.424 flat angles P-C4'-P energy: -24.817 tors. eta vs tors. theta energy: -45.523 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -476.227403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.227403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.244472 (E_RNA) where: Base-Base interactions energy: -329.658 where: short stacking energy: -148.142 Base-Backbone interact. energy: -0.001 local terms energy: -146.586079 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -27.808 flat angles C4'-P-C4' energy: -27.081 flat angles P-C4'-P energy: -23.116 tors. eta vs tors. theta energy: -43.510 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: 3 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -465.171260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.171260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.250315 (E_RNA) where: Base-Base interactions energy: -311.892 where: short stacking energy: -142.388 Base-Backbone interact. energy: -0.599 local terms energy: -152.759131 where: bonds (distance) C4'-P energy: -30.004 bonds (distance) P-C4' energy: -28.036 flat angles C4'-P-C4' energy: -31.917 flat angles P-C4'-P energy: -19.557 tors. eta vs tors. theta energy: -43.245 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -468.985955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.985955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.991159 (E_RNA) where: Base-Base interactions energy: -324.367 where: short stacking energy: -147.714 Base-Backbone interact. energy: -0.013 local terms energy: -144.611524 where: bonds (distance) C4'-P energy: -33.345 bonds (distance) P-C4' energy: -19.574 flat angles C4'-P-C4' energy: -28.570 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -41.331 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -402.639184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.639184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.680439 (E_RNA) where: Base-Base interactions energy: -276.921 where: short stacking energy: -130.412 Base-Backbone interact. energy: -0.110 local terms energy: -125.650103 where: bonds (distance) C4'-P energy: -23.227 bonds (distance) P-C4' energy: -25.886 flat angles C4'-P-C4' energy: -24.441 flat angles P-C4'-P energy: -15.478 tors. eta vs tors. theta energy: -36.617 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: 9 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -387.480447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.480447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.532341 (E_RNA) where: Base-Base interactions energy: -265.298 where: short stacking energy: -119.612 Base-Backbone interact. energy: -0.069 local terms energy: -122.165616 where: bonds (distance) C4'-P energy: -24.910 bonds (distance) P-C4' energy: -27.770 flat angles C4'-P-C4' energy: -19.826 flat angles P-C4'-P energy: -14.587 tors. eta vs tors. theta energy: -35.073 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: 6 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -303.991444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.991444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.181692 (E_RNA) where: Base-Base interactions energy: -197.457 where: short stacking energy: -93.258 Base-Backbone interact. energy: -0.597 local terms energy: -106.127595 where: bonds (distance) C4'-P energy: -21.251 bonds (distance) P-C4' energy: -25.248 flat angles C4'-P-C4' energy: -24.499 flat angles P-C4'-P energy: -13.394 tors. eta vs tors. theta energy: -21.736 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: 4 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -272.050413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.050413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.410744 (E_RNA) where: Base-Base interactions energy: -178.095 where: short stacking energy: -77.383 Base-Backbone interact. energy: -0.305 local terms energy: -94.010925 where: bonds (distance) C4'-P energy: -26.669 bonds (distance) P-C4' energy: -19.373 flat angles C4'-P-C4' energy: -28.555 flat angles P-C4'-P energy: -14.397 tors. eta vs tors. theta energy: -5.018 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -274.631090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.631090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.631090 (E_RNA) where: Base-Base interactions energy: -183.273 where: short stacking energy: -84.402 Base-Backbone interact. energy: 1.617 local terms energy: -92.975406 where: bonds (distance) C4'-P energy: -23.532 bonds (distance) P-C4' energy: -17.790 flat angles C4'-P-C4' energy: -25.932 flat angles P-C4'-P energy: -9.447 tors. eta vs tors. theta energy: -16.275 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: 1, replica: 8 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -487.918431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.918431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.918431 (E_RNA) where: Base-Base interactions energy: -331.191 where: short stacking energy: -153.683 Base-Backbone interact. energy: -0.035 local terms energy: -156.692637 where: bonds (distance) C4'-P energy: -26.484 bonds (distance) P-C4' energy: -28.628 flat angles C4'-P-C4' energy: -31.554 flat angles P-C4'-P energy: -23.974 tors. eta vs tors. theta energy: -46.054 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -488.753135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.753135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.838747 (E_RNA) where: Base-Base interactions energy: -338.399 where: short stacking energy: -159.387 Base-Backbone interact. energy: -0.095 local terms energy: -150.345451 where: bonds (distance) C4'-P energy: -22.027 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -33.094 flat angles P-C4'-P energy: -21.259 tors. eta vs tors. theta energy: -47.502 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -470.638112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.638112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.684033 (E_RNA) where: Base-Base interactions energy: -322.271 where: short stacking energy: -148.787 Base-Backbone interact. energy: -0.293 local terms energy: -148.120168 where: bonds (distance) C4'-P energy: -28.205 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -31.186 flat angles P-C4'-P energy: -17.030 tors. eta vs tors. theta energy: -43.022 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: 406 Temperature: 1.050000 Total energy: -452.287618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.287618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.411219 (E_RNA) where: Base-Base interactions energy: -312.550 where: short stacking energy: -142.365 Base-Backbone interact. energy: -0.755 local terms energy: -139.106708 where: bonds (distance) C4'-P energy: -27.782 bonds (distance) P-C4' energy: -15.993 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -23.720 tors. eta vs tors. theta energy: -40.409 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -419.220842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.220842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.239593 (E_RNA) where: Base-Base interactions energy: -275.437 where: short stacking energy: -124.541 Base-Backbone interact. energy: -0.112 local terms energy: -143.691269 where: bonds (distance) C4'-P energy: -25.484 bonds (distance) P-C4' energy: -25.705 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -38.052 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -439.908751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.908751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.984153 (E_RNA) where: Base-Base interactions energy: -302.512 where: short stacking energy: -133.390 Base-Backbone interact. energy: -0.555 local terms energy: -136.917083 where: bonds (distance) C4'-P energy: -22.068 bonds (distance) P-C4' energy: -26.951 flat angles C4'-P-C4' energy: -27.974 flat angles P-C4'-P energy: -18.144 tors. eta vs tors. theta energy: -41.781 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: 9 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -392.320530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.320530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.381988 (E_RNA) where: Base-Base interactions energy: -269.091 where: short stacking energy: -109.532 Base-Backbone interact. energy: -0.408 local terms energy: -122.883446 where: bonds (distance) C4'-P energy: -23.926 bonds (distance) P-C4' energy: -23.502 flat angles C4'-P-C4' energy: -25.688 flat angles P-C4'-P energy: -16.968 tors. eta vs tors. theta energy: -32.799 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -297.390424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.390424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.427295 (E_RNA) where: Base-Base interactions energy: -186.232 where: short stacking energy: -83.375 Base-Backbone interact. energy: -0.071 local terms energy: -111.123957 where: bonds (distance) C4'-P energy: -27.930 bonds (distance) P-C4' energy: -24.269 flat angles C4'-P-C4' energy: -25.651 flat angles P-C4'-P energy: -10.248 tors. eta vs tors. theta energy: -23.027 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: 406 Temperature: 1.300000 Total energy: -286.092459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.092459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.302296 (E_RNA) where: Base-Base interactions energy: -198.963 where: short stacking energy: -87.828 Base-Backbone interact. energy: -0.382 local terms energy: -86.957677 where: bonds (distance) C4'-P energy: -25.417 bonds (distance) P-C4' energy: -14.076 flat angles C4'-P-C4' energy: -23.833 flat angles P-C4'-P energy: -5.567 tors. eta vs tors. theta energy: -18.065 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -269.933123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.933123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.189322 (E_RNA) where: Base-Base interactions energy: -169.592 where: short stacking energy: -77.602 Base-Backbone interact. energy: -0.243 local terms energy: -100.353983 where: bonds (distance) C4'-P energy: -22.267 bonds (distance) P-C4' energy: -21.768 flat angles C4'-P-C4' energy: -24.260 flat angles P-C4'-P energy: -13.053 tors. eta vs tors. theta energy: -19.005 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -491.587875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.587875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.622872 (E_RNA) where: Base-Base interactions energy: -335.234 where: short stacking energy: -156.907 Base-Backbone interact. energy: -0.301 local terms energy: -156.088060 where: bonds (distance) C4'-P energy: -26.617 bonds (distance) P-C4' energy: -28.045 flat angles C4'-P-C4' energy: -32.754 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -45.669 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -486.688281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.688281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.725429 (E_RNA) where: Base-Base interactions energy: -326.898 where: short stacking energy: -153.849 Base-Backbone interact. energy: -0.007 local terms energy: -159.819904 where: bonds (distance) C4'-P energy: -27.389 bonds (distance) P-C4' energy: -28.749 flat angles C4'-P-C4' energy: -29.702 flat angles P-C4'-P energy: -26.241 tors. eta vs tors. theta energy: -47.738 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: 7 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -482.958924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.958924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.180690 (E_RNA) where: Base-Base interactions energy: -327.637 where: short stacking energy: -147.847 Base-Backbone interact. energy: -0.636 local terms energy: -154.907422 where: bonds (distance) C4'-P energy: -26.866 bonds (distance) P-C4' energy: -30.562 flat angles C4'-P-C4' energy: -31.733 flat angles P-C4'-P energy: -24.035 tors. eta vs tors. theta energy: -41.711 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: 4, replica: 3 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -446.499172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.499172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.519702 (E_RNA) where: Base-Base interactions energy: -307.145 where: short stacking energy: -140.809 Base-Backbone interact. energy: -0.032 local terms energy: -139.342323 where: bonds (distance) C4'-P energy: -23.886 bonds (distance) P-C4' energy: -30.641 flat angles C4'-P-C4' energy: -29.978 flat angles P-C4'-P energy: -17.595 tors. eta vs tors. theta energy: -37.243 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -424.633522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.633522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.679915 (E_RNA) where: Base-Base interactions energy: -289.240 where: short stacking energy: -127.480 Base-Backbone interact. energy: -0.409 local terms energy: -135.030516 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -32.543 flat angles P-C4'-P energy: -17.631 tors. eta vs tors. theta energy: -36.460 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -411.855923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.855923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.012654 (E_RNA) where: Base-Base interactions energy: -269.855 where: short stacking energy: -115.459 Base-Backbone interact. energy: -0.553 local terms energy: -141.604699 where: bonds (distance) C4'-P energy: -29.621 bonds (distance) P-C4' energy: -26.981 flat angles C4'-P-C4' energy: -32.320 flat angles P-C4'-P energy: -20.678 tors. eta vs tors. theta energy: -32.006 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: 10 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -394.825678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.825678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.155256 (E_RNA) where: Base-Base interactions energy: -268.063 where: short stacking energy: -127.849 Base-Backbone interact. energy: -0.182 local terms energy: -126.910484 where: bonds (distance) C4'-P energy: -20.459 bonds (distance) P-C4' energy: -24.231 flat angles C4'-P-C4' energy: -26.313 flat angles P-C4'-P energy: -19.060 tors. eta vs tors. theta energy: -36.848 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: 8, replica: 5 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -317.870360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.870360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.111529 (E_RNA) where: Base-Base interactions energy: -214.424 where: short stacking energy: -98.353 Base-Backbone interact. energy: -0.704 local terms energy: -102.982954 where: bonds (distance) C4'-P energy: -17.617 bonds (distance) P-C4' energy: -22.671 flat angles C4'-P-C4' energy: -23.549 flat angles P-C4'-P energy: -16.091 tors. eta vs tors. theta energy: -23.055 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: 9, replica: 6 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -278.385983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.385983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.519597 (E_RNA) where: Base-Base interactions energy: -181.300 where: short stacking energy: -85.920 Base-Backbone interact. energy: 1.196 local terms energy: -98.414824 where: bonds (distance) C4'-P energy: -25.785 bonds (distance) P-C4' energy: -24.314 flat angles C4'-P-C4' energy: -20.866 flat angles P-C4'-P energy: -15.937 tors. eta vs tors. theta energy: -11.513 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: 4 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -282.374788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.374788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.653081 (E_RNA) where: Base-Base interactions energy: -187.215 where: short stacking energy: -81.033 Base-Backbone interact. energy: 2.129 local terms energy: -97.567037 where: bonds (distance) C4'-P energy: -23.074 bonds (distance) P-C4' energy: -22.659 flat angles C4'-P-C4' energy: -16.989 flat angles P-C4'-P energy: -15.504 tors. eta vs tors. theta energy: -19.341 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: 1, replica: 8 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -488.199032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.199032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.212277 (E_RNA) where: Base-Base interactions energy: -336.940 where: short stacking energy: -153.371 Base-Backbone interact. energy: -0.934 local terms energy: -150.338779 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -29.671 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -20.050 tors. eta vs tors. theta energy: -45.608 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -475.196795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.196795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.236590 (E_RNA) where: Base-Base interactions energy: -327.524 where: short stacking energy: -151.248 Base-Backbone interact. energy: -0.847 local terms energy: -146.865762 where: bonds (distance) C4'-P energy: -21.537 bonds (distance) P-C4' energy: -28.161 flat angles C4'-P-C4' energy: -30.877 flat angles P-C4'-P energy: -20.388 tors. eta vs tors. theta energy: -45.903 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: 7 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -473.017411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.017411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.017411 (E_RNA) where: Base-Base interactions energy: -317.531 where: short stacking energy: -148.840 Base-Backbone interact. energy: -1.322 local terms energy: -154.164450 where: bonds (distance) C4'-P energy: -27.375 bonds (distance) P-C4' energy: -30.083 flat angles C4'-P-C4' energy: -28.009 flat angles P-C4'-P energy: -24.305 tors. eta vs tors. theta energy: -44.392 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: 4, replica: 3 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -444.489426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.489426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.500841 (E_RNA) where: Base-Base interactions energy: -304.758 where: short stacking energy: -138.124 Base-Backbone interact. energy: -1.188 local terms energy: -138.554361 where: bonds (distance) C4'-P energy: -21.459 bonds (distance) P-C4' energy: -31.620 flat angles C4'-P-C4' energy: -27.490 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -34.825 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: 408 Temperature: 1.100000 Total energy: -419.976629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.976629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.626315 (E_RNA) where: Base-Base interactions energy: -283.647 where: short stacking energy: -125.850 Base-Backbone interact. energy: -0.047 local terms energy: -136.932987 where: bonds (distance) C4'-P energy: -18.554 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -19.228 tors. eta vs tors. theta energy: -39.130 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: 9 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -431.103742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.103742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.108530 (E_RNA) where: Base-Base interactions energy: -294.546 where: short stacking energy: -131.944 Base-Backbone interact. energy: -0.398 local terms energy: -136.165419 where: bonds (distance) C4'-P energy: -27.702 bonds (distance) P-C4' energy: -26.534 flat angles C4'-P-C4' energy: -28.417 flat angles P-C4'-P energy: -17.581 tors. eta vs tors. theta energy: -35.932 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -441.876369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.876369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.893302 (E_RNA) where: Base-Base interactions energy: -307.838 where: short stacking energy: -136.785 Base-Backbone interact. energy: -0.014 local terms energy: -134.041529 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -19.984 flat angles C4'-P-C4' energy: -25.971 flat angles P-C4'-P energy: -19.356 tors. eta vs tors. theta energy: -43.784 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: 408 Temperature: 1.250000 Total energy: -327.090960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.090960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.228016 (E_RNA) where: Base-Base interactions energy: -201.336 where: short stacking energy: -96.394 Base-Backbone interact. energy: 0.145 local terms energy: -126.037141 where: bonds (distance) C4'-P energy: -29.412 bonds (distance) P-C4' energy: -26.417 flat angles C4'-P-C4' energy: -27.904 flat angles P-C4'-P energy: -19.721 tors. eta vs tors. theta energy: -22.582 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: 4 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -280.610335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.610335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.681656 (E_RNA) where: Base-Base interactions energy: -171.040 where: short stacking energy: -72.697 Base-Backbone interact. energy: -0.064 local terms energy: -109.577187 where: bonds (distance) C4'-P energy: -25.766 bonds (distance) P-C4' energy: -18.101 flat angles C4'-P-C4' energy: -26.806 flat angles P-C4'-P energy: -18.421 tors. eta vs tors. theta energy: -20.483 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -261.254170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.254170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.418853 (E_RNA) where: Base-Base interactions energy: -162.581 where: short stacking energy: -74.812 Base-Backbone interact. energy: -0.752 local terms energy: -98.086433 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -21.043 flat angles C4'-P-C4' energy: -23.268 flat angles P-C4'-P energy: -13.191 tors. eta vs tors. theta energy: -15.583 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -490.128895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.128895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.183578 (E_RNA) where: Base-Base interactions energy: -325.859 where: short stacking energy: -153.874 Base-Backbone interact. energy: 0.150 local terms energy: -164.474750 where: bonds (distance) C4'-P energy: -27.814 bonds (distance) P-C4' energy: -31.007 flat angles C4'-P-C4' energy: -33.127 flat angles P-C4'-P energy: -25.065 tors. eta vs tors. theta energy: -47.462 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -474.545862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.545862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.545862 (E_RNA) where: Base-Base interactions energy: -332.692 where: short stacking energy: -152.431 Base-Backbone interact. energy: -0.269 local terms energy: -141.585651 where: bonds (distance) C4'-P energy: -24.944 bonds (distance) P-C4' energy: -24.657 flat angles C4'-P-C4' energy: -30.215 flat angles P-C4'-P energy: -19.816 tors. eta vs tors. theta energy: -41.953 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: 3, replica: 1 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -473.268993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.268993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.456748 (E_RNA) where: Base-Base interactions energy: -324.913 where: short stacking energy: -146.072 Base-Backbone interact. energy: -0.014 local terms energy: -148.529643 where: bonds (distance) C4'-P energy: -26.801 bonds (distance) P-C4' energy: -27.153 flat angles C4'-P-C4' energy: -29.835 flat angles P-C4'-P energy: -21.754 tors. eta vs tors. theta energy: -42.987 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: 409 Temperature: 1.050000 Total energy: -461.180685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.180685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.180685 (E_RNA) where: Base-Base interactions energy: -313.690 where: short stacking energy: -144.909 Base-Backbone interact. energy: -1.088 local terms energy: -146.403255 where: bonds (distance) C4'-P energy: -23.036 bonds (distance) P-C4' energy: -27.869 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -21.179 tors. eta vs tors. theta energy: -43.668 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -448.267120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.267120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.296512 (E_RNA) where: Base-Base interactions energy: -313.199 where: short stacking energy: -148.207 Base-Backbone interact. energy: -0.004 local terms energy: -135.093163 where: bonds (distance) C4'-P energy: -20.275 bonds (distance) P-C4' energy: -27.110 flat angles C4'-P-C4' energy: -27.273 flat angles P-C4'-P energy: -19.680 tors. eta vs tors. theta energy: -40.755 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -411.022416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.022416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.156220 (E_RNA) where: Base-Base interactions energy: -279.125 where: short stacking energy: -121.259 Base-Backbone interact. energy: -1.131 local terms energy: -130.900294 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -23.982 flat angles C4'-P-C4' energy: -30.990 flat angles P-C4'-P energy: -17.263 tors. eta vs tors. theta energy: -35.243 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -393.515230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.515230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.622385 (E_RNA) where: Base-Base interactions energy: -271.520 where: short stacking energy: -116.999 Base-Backbone interact. energy: 1.037 local terms energy: -123.139512 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -19.358 flat angles C4'-P-C4' energy: -29.355 flat angles P-C4'-P energy: -18.311 tors. eta vs tors. theta energy: -32.950 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: 409 Temperature: 1.250000 Total energy: -302.140904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.140904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.474151 (E_RNA) where: Base-Base interactions energy: -202.938 where: short stacking energy: -90.572 Base-Backbone interact. energy: 0.673 local terms energy: -100.209209 where: bonds (distance) C4'-P energy: -18.120 bonds (distance) P-C4' energy: -27.996 flat angles C4'-P-C4' energy: -21.213 flat angles P-C4'-P energy: -18.162 tors. eta vs tors. theta energy: -14.719 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: 4 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -287.957660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.957660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.072677 (E_RNA) where: Base-Base interactions energy: -181.359 where: short stacking energy: -81.792 Base-Backbone interact. energy: -1.144 local terms energy: -105.570153 where: bonds (distance) C4'-P energy: -16.450 bonds (distance) P-C4' energy: -25.396 flat angles C4'-P-C4' energy: -26.419 flat angles P-C4'-P energy: -18.445 tors. eta vs tors. theta energy: -18.859 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -285.167854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.167854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.265050 (E_RNA) where: Base-Base interactions energy: -184.687 where: short stacking energy: -82.770 Base-Backbone interact. energy: -1.001 local terms energy: -99.577673 where: bonds (distance) C4'-P energy: -20.288 bonds (distance) P-C4' energy: -20.879 flat angles C4'-P-C4' energy: -26.204 flat angles P-C4'-P energy: -16.798 tors. eta vs tors. theta energy: -15.408 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: 8 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -492.281399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.281399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.302662 (E_RNA) where: Base-Base interactions energy: -331.457 where: short stacking energy: -150.752 Base-Backbone interact. energy: -0.002 local terms energy: -160.843276 where: bonds (distance) C4'-P energy: -29.441 bonds (distance) P-C4' energy: -29.133 flat angles C4'-P-C4' energy: -32.660 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: -45.602 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: 7 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -486.247529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.247529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.248576 (E_RNA) where: Base-Base interactions energy: -340.021 where: short stacking energy: -155.623 Base-Backbone interact. energy: -0.174 local terms energy: -146.054049 where: bonds (distance) C4'-P energy: -27.525 bonds (distance) P-C4' energy: -19.278 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -45.949 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -488.721973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.721973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.735354 (E_RNA) where: Base-Base interactions energy: -339.124 where: short stacking energy: -149.578 Base-Backbone interact. energy: -0.241 local terms energy: -149.369753 where: bonds (distance) C4'-P energy: -26.312 bonds (distance) P-C4' energy: -24.055 flat angles C4'-P-C4' energy: -32.118 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -46.536 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: 410 Temperature: 1.050000 Total energy: -469.113132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.113132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.132768 (E_RNA) where: Base-Base interactions energy: -316.340 where: short stacking energy: -142.711 Base-Backbone interact. energy: -0.272 local terms energy: -152.521629 where: bonds (distance) C4'-P energy: -27.319 bonds (distance) P-C4' energy: -26.203 flat angles C4'-P-C4' energy: -34.320 flat angles P-C4'-P energy: -21.955 tors. eta vs tors. theta energy: -42.726 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: 9 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -409.515669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.515669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.614160 (E_RNA) where: Base-Base interactions energy: -278.999 where: short stacking energy: -126.569 Base-Backbone interact. energy: -0.395 local terms energy: -130.220572 where: bonds (distance) C4'-P energy: -20.466 bonds (distance) P-C4' energy: -24.021 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -21.417 tors. eta vs tors. theta energy: -33.679 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: 3 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -410.424817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.424817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.664992 (E_RNA) where: Base-Base interactions energy: -283.986 where: short stacking energy: -132.178 Base-Backbone interact. energy: -0.021 local terms energy: -126.657977 where: bonds (distance) C4'-P energy: -27.341 bonds (distance) P-C4' energy: -22.611 flat angles C4'-P-C4' energy: -27.645 flat angles P-C4'-P energy: -9.444 tors. eta vs tors. theta energy: -39.617 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: 10 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -382.043240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.043240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.314880 (E_RNA) where: Base-Base interactions energy: -261.155 where: short stacking energy: -107.294 Base-Backbone interact. energy: -0.167 local terms energy: -120.992805 where: bonds (distance) C4'-P energy: -21.264 bonds (distance) P-C4' energy: -26.953 flat angles C4'-P-C4' energy: -26.505 flat angles P-C4'-P energy: -20.837 tors. eta vs tors. theta energy: -25.434 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -315.088215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.088215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.220529 (E_RNA) where: Base-Base interactions energy: -215.278 where: short stacking energy: -94.961 Base-Backbone interact. energy: -1.492 local terms energy: -98.450226 where: bonds (distance) C4'-P energy: -19.809 bonds (distance) P-C4' energy: -23.038 flat angles C4'-P-C4' energy: -24.922 flat angles P-C4'-P energy: -12.103 tors. eta vs tors. theta energy: -18.579 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: 4 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -315.736250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.736250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.798507 (E_RNA) where: Base-Base interactions energy: -206.921 where: short stacking energy: -86.874 Base-Backbone interact. energy: -0.580 local terms energy: -108.298252 where: bonds (distance) C4'-P energy: -20.281 bonds (distance) P-C4' energy: -25.276 flat angles C4'-P-C4' energy: -26.656 flat angles P-C4'-P energy: -18.193 tors. eta vs tors. theta energy: -17.893 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: 6 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -277.081807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.081807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.120331 (E_RNA) where: Base-Base interactions energy: -185.521 where: short stacking energy: -84.073 Base-Backbone interact. energy: -0.170 local terms energy: -91.429675 where: bonds (distance) C4'-P energy: -18.927 bonds (distance) P-C4' energy: -16.746 flat angles C4'-P-C4' energy: -24.124 flat angles P-C4'-P energy: -14.168 tors. eta vs tors. theta energy: -17.465 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: 8 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -488.933906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.933906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.975008 (E_RNA) where: Base-Base interactions energy: -340.335 where: short stacking energy: -150.608 Base-Backbone interact. energy: -0.099 local terms energy: -148.541298 where: bonds (distance) C4'-P energy: -24.411 bonds (distance) P-C4' energy: -27.123 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -18.785 tors. eta vs tors. theta energy: -45.876 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: 411 Temperature: 0.950000 Total energy: -487.895662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.895662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.943084 (E_RNA) where: Base-Base interactions energy: -332.799 where: short stacking energy: -152.425 Base-Backbone interact. energy: -0.005 local terms energy: -155.138750 where: bonds (distance) C4'-P energy: -23.379 bonds (distance) P-C4' energy: -30.627 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -47.278 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: 411 Temperature: 1.000000 Total energy: -477.888014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.888014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.075827 (E_RNA) where: Base-Base interactions energy: -314.154 where: short stacking energy: -138.269 Base-Backbone interact. energy: -0.685 local terms energy: -163.236209 where: bonds (distance) C4'-P energy: -30.076 bonds (distance) P-C4' energy: -31.619 flat angles C4'-P-C4' energy: -32.242 flat angles P-C4'-P energy: -27.065 tors. eta vs tors. theta energy: -42.235 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: 1 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -467.362639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.362639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.448975 (E_RNA) where: Base-Base interactions energy: -329.182 where: short stacking energy: -148.875 Base-Backbone interact. energy: -0.424 local terms energy: -137.843102 where: bonds (distance) C4'-P energy: -22.297 bonds (distance) P-C4' energy: -20.214 flat angles C4'-P-C4' energy: -27.808 flat angles P-C4'-P energy: -24.242 tors. eta vs tors. theta energy: -43.282 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: 411 Temperature: 1.100000 Total energy: -415.937905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.937905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.937905 (E_RNA) where: Base-Base interactions energy: -282.797 where: short stacking energy: -135.675 Base-Backbone interact. energy: -0.008 local terms energy: -133.132600 where: bonds (distance) C4'-P energy: -22.763 bonds (distance) P-C4' energy: -19.487 flat angles C4'-P-C4' energy: -27.777 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -40.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -397.009116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.009116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.114609 (E_RNA) where: Base-Base interactions energy: -260.188 where: short stacking energy: -132.752 Base-Backbone interact. energy: -0.719 local terms energy: -136.207926 where: bonds (distance) C4'-P energy: -21.040 bonds (distance) P-C4' energy: -28.523 flat angles C4'-P-C4' energy: -31.548 flat angles P-C4'-P energy: -13.816 tors. eta vs tors. theta energy: -41.282 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: 411 Temperature: 1.200000 Total energy: -359.860695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.860695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.959724 (E_RNA) where: Base-Base interactions energy: -239.128 where: short stacking energy: -104.865 Base-Backbone interact. energy: -0.736 local terms energy: -120.096358 where: bonds (distance) C4'-P energy: -20.164 bonds (distance) P-C4' energy: -27.831 flat angles C4'-P-C4' energy: -26.637 flat angles P-C4'-P energy: -16.942 tors. eta vs tors. theta energy: -28.522 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -335.432832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.432832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.524305 (E_RNA) where: Base-Base interactions energy: -229.318 where: short stacking energy: -94.233 Base-Backbone interact. energy: -1.002 local terms energy: -105.204464 where: bonds (distance) C4'-P energy: -21.218 bonds (distance) P-C4' energy: -22.804 flat angles C4'-P-C4' energy: -21.864 flat angles P-C4'-P energy: -15.460 tors. eta vs tors. theta energy: -23.858 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -298.680797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.680797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.941747 (E_RNA) where: Base-Base interactions energy: -190.236 where: short stacking energy: -93.579 Base-Backbone interact. energy: -0.322 local terms energy: -108.384115 where: bonds (distance) C4'-P energy: -19.678 bonds (distance) P-C4' energy: -25.645 flat angles C4'-P-C4' energy: -24.297 flat angles P-C4'-P energy: -14.809 tors. eta vs tors. theta energy: -23.954 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: 411 Temperature: 1.350000 Total energy: -281.339115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.339115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.443577 (E_RNA) where: Base-Base interactions energy: -175.761 where: short stacking energy: -80.927 Base-Backbone interact. energy: 0.728 local terms energy: -106.410613 where: bonds (distance) C4'-P energy: -18.181 bonds (distance) P-C4' energy: -29.826 flat angles C4'-P-C4' energy: -25.353 flat angles P-C4'-P energy: -19.524 tors. eta vs tors. theta energy: -13.527 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: 2 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -493.227633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.227633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.287552 (E_RNA) where: Base-Base interactions energy: -335.501 where: short stacking energy: -153.691 Base-Backbone interact. energy: 0.405 local terms energy: -158.191763 where: bonds (distance) C4'-P energy: -29.057 bonds (distance) P-C4' energy: -32.143 flat angles C4'-P-C4' energy: -30.533 flat angles P-C4'-P energy: -20.786 tors. eta vs tors. theta energy: -45.674 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: 412 Temperature: 0.950000 Total energy: -482.607992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.607992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.648653 (E_RNA) where: Base-Base interactions energy: -326.083 where: short stacking energy: -153.930 Base-Backbone interact. energy: -0.722 local terms energy: -155.843134 where: bonds (distance) C4'-P energy: -28.419 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -29.202 flat angles P-C4'-P energy: -26.224 tors. eta vs tors. theta energy: -45.724 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -476.825579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.825579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.836976 (E_RNA) where: Base-Base interactions energy: -329.174 where: short stacking energy: -147.657 Base-Backbone interact. energy: -0.179 local terms energy: -147.484498 where: bonds (distance) C4'-P energy: -24.118 bonds (distance) P-C4' energy: -22.402 flat angles C4'-P-C4' energy: -30.849 flat angles P-C4'-P energy: -24.767 tors. eta vs tors. theta energy: -45.348 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: 412 Temperature: 1.050000 Total energy: -475.304138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.304138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.433454 (E_RNA) where: Base-Base interactions energy: -320.500 where: short stacking energy: -145.838 Base-Backbone interact. energy: -1.502 local terms energy: -153.431016 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -30.024 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -48.042 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: 10 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -402.016146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.016146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.059096 (E_RNA) where: Base-Base interactions energy: -270.975 where: short stacking energy: -130.821 Base-Backbone interact. energy: -0.270 local terms energy: -130.814645 where: bonds (distance) C4'-P energy: -26.627 bonds (distance) P-C4' energy: -24.090 flat angles C4'-P-C4' energy: -30.237 flat angles P-C4'-P energy: -15.970 tors. eta vs tors. theta energy: -33.890 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -405.987231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.987231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.227571 (E_RNA) where: Base-Base interactions energy: -268.028 where: short stacking energy: -119.663 Base-Backbone interact. energy: -0.167 local terms energy: -138.032450 where: bonds (distance) C4'-P energy: -22.826 bonds (distance) P-C4' energy: -27.472 flat angles C4'-P-C4' energy: -26.256 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -38.991 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: 3 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -331.677452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.677452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.786244 (E_RNA) where: Base-Base interactions energy: -222.578 where: short stacking energy: -102.641 Base-Backbone interact. energy: -0.242 local terms energy: -108.965945 where: bonds (distance) C4'-P energy: -18.087 bonds (distance) P-C4' energy: -24.540 flat angles C4'-P-C4' energy: -27.232 flat angles P-C4'-P energy: -13.369 tors. eta vs tors. theta energy: -25.738 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: 5 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -311.973250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.973250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.116923 (E_RNA) where: Base-Base interactions energy: -206.452 where: short stacking energy: -97.652 Base-Backbone interact. energy: -1.093 local terms energy: -104.571399 where: bonds (distance) C4'-P energy: -22.788 bonds (distance) P-C4' energy: -19.894 flat angles C4'-P-C4' energy: -24.660 flat angles P-C4'-P energy: -12.604 tors. eta vs tors. theta energy: -24.626 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -278.947766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.947766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.003426 (E_RNA) where: Base-Base interactions energy: -183.807 where: short stacking energy: -82.690 Base-Backbone interact. energy: -0.317 local terms energy: -94.878700 where: bonds (distance) C4'-P energy: -12.584 bonds (distance) P-C4' energy: -28.495 flat angles C4'-P-C4' energy: -16.910 flat angles P-C4'-P energy: -19.513 tors. eta vs tors. theta energy: -17.377 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -277.797341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.797341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.924955 (E_RNA) where: Base-Base interactions energy: -173.506 where: short stacking energy: -82.537 Base-Backbone interact. energy: -0.288 local terms energy: -104.131005 where: bonds (distance) C4'-P energy: -23.645 bonds (distance) P-C4' energy: -19.194 flat angles C4'-P-C4' energy: -24.604 flat angles P-C4'-P energy: -14.124 tors. eta vs tors. theta energy: -22.564 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -489.823354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.823354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.854301 (E_RNA) where: Base-Base interactions energy: -335.608 where: short stacking energy: -154.579 Base-Backbone interact. energy: -0.131 local terms energy: -154.114805 where: bonds (distance) C4'-P energy: -26.667 bonds (distance) P-C4' energy: -28.573 flat angles C4'-P-C4' energy: -29.754 flat angles P-C4'-P energy: -23.873 tors. eta vs tors. theta energy: -45.248 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: 7 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -474.701191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.701191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.738464 (E_RNA) where: Base-Base interactions energy: -327.710 where: short stacking energy: -148.263 Base-Backbone interact. energy: -0.172 local terms energy: -146.856427 where: bonds (distance) C4'-P energy: -23.145 bonds (distance) P-C4' energy: -27.517 flat angles C4'-P-C4' energy: -29.789 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -45.025 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: 8 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -467.956288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.956288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.015588 (E_RNA) where: Base-Base interactions energy: -321.397 where: short stacking energy: -152.712 Base-Backbone interact. energy: -0.012 local terms energy: -146.606773 where: bonds (distance) C4'-P energy: -26.883 bonds (distance) P-C4' energy: -21.643 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -22.351 tors. eta vs tors. theta energy: -45.044 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: 1 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -461.502456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.502456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.668254 (E_RNA) where: Base-Base interactions energy: -327.283 where: short stacking energy: -153.888 Base-Backbone interact. energy: -0.001 local terms energy: -134.385151 where: bonds (distance) C4'-P energy: -20.276 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -31.750 flat angles P-C4'-P energy: -13.899 tors. eta vs tors. theta energy: -44.511 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -410.404572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.404572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.847795 (E_RNA) where: Base-Base interactions energy: -275.485 where: short stacking energy: -131.065 Base-Backbone interact. energy: -0.296 local terms energy: -135.066742 where: bonds (distance) C4'-P energy: -23.765 bonds (distance) P-C4' energy: -26.062 flat angles C4'-P-C4' energy: -31.308 flat angles P-C4'-P energy: -16.103 tors. eta vs tors. theta energy: -37.829 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: 6, replica: 9 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -398.291899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.291899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.451703 (E_RNA) where: Base-Base interactions energy: -274.617 where: short stacking energy: -125.082 Base-Backbone interact. energy: -0.876 local terms energy: -122.958644 where: bonds (distance) C4'-P energy: -21.534 bonds (distance) P-C4' energy: -23.876 flat angles C4'-P-C4' energy: -24.594 flat angles P-C4'-P energy: -18.882 tors. eta vs tors. theta energy: -34.072 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: 3 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -347.999571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.999571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.075120 (E_RNA) where: Base-Base interactions energy: -218.260 where: short stacking energy: -101.682 Base-Backbone interact. energy: 0.373 local terms energy: -130.188724 where: bonds (distance) C4'-P energy: -28.606 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -25.620 flat angles P-C4'-P energy: -17.482 tors. eta vs tors. theta energy: -29.634 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: 6 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -308.183224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.183224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.189008 (E_RNA) where: Base-Base interactions energy: -190.512 where: short stacking energy: -92.396 Base-Backbone interact. energy: -0.281 local terms energy: -117.396173 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -27.694 flat angles C4'-P-C4' energy: -21.489 flat angles P-C4'-P energy: -19.987 tors. eta vs tors. theta energy: -23.353 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -295.623786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.623786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.690310 (E_RNA) where: Base-Base interactions energy: -192.378 where: short stacking energy: -95.736 Base-Backbone interact. energy: -0.112 local terms energy: -103.200799 where: bonds (distance) C4'-P energy: -24.068 bonds (distance) P-C4' energy: -15.746 flat angles C4'-P-C4' energy: -23.280 flat angles P-C4'-P energy: -22.376 tors. eta vs tors. theta energy: -17.731 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -271.632916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.632916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.682356 (E_RNA) where: Base-Base interactions energy: -181.469 where: short stacking energy: -78.496 Base-Backbone interact. energy: 3.185 local terms energy: -93.398208 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -25.305 flat angles C4'-P-C4' energy: -14.066 flat angles P-C4'-P energy: -13.705 tors. eta vs tors. theta energy: -17.479 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -489.465248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.465248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.670597 (E_RNA) where: Base-Base interactions energy: -331.259 where: short stacking energy: -155.202 Base-Backbone interact. energy: -0.003 local terms energy: -158.408565 where: bonds (distance) C4'-P energy: -29.208 bonds (distance) P-C4' energy: -27.451 flat angles C4'-P-C4' energy: -34.550 flat angles P-C4'-P energy: -24.396 tors. eta vs tors. theta energy: -42.804 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -483.589727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.589727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.647084 (E_RNA) where: Base-Base interactions energy: -332.185 where: short stacking energy: -145.670 Base-Backbone interact. energy: -0.010 local terms energy: -151.452610 where: bonds (distance) C4'-P energy: -30.625 bonds (distance) P-C4' energy: -27.412 flat angles C4'-P-C4' energy: -29.077 flat angles P-C4'-P energy: -20.529 tors. eta vs tors. theta energy: -43.810 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: 414 Temperature: 1.000000 Total energy: -457.916112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.916112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.961058 (E_RNA) where: Base-Base interactions energy: -313.912 where: short stacking energy: -136.496 Base-Backbone interact. energy: -0.141 local terms energy: -143.907414 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -26.842 flat angles C4'-P-C4' energy: -32.187 flat angles P-C4'-P energy: -20.239 tors. eta vs tors. theta energy: -40.922 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -464.440280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.440280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.617348 (E_RNA) where: Base-Base interactions energy: -324.517 where: short stacking energy: -152.835 Base-Backbone interact. energy: -0.038 local terms energy: -140.062262 where: bonds (distance) C4'-P energy: -25.727 bonds (distance) P-C4' energy: -24.813 flat angles C4'-P-C4' energy: -26.473 flat angles P-C4'-P energy: -20.231 tors. eta vs tors. theta energy: -42.818 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -422.957292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.957292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.205438 (E_RNA) where: Base-Base interactions energy: -285.636 where: short stacking energy: -130.721 Base-Backbone interact. energy: -0.676 local terms energy: -136.893493 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -24.539 flat angles C4'-P-C4' energy: -28.162 flat angles P-C4'-P energy: -18.982 tors. eta vs tors. theta energy: -40.446 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: 6, replica: 10 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -397.168370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.168370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.325346 (E_RNA) where: Base-Base interactions energy: -280.658 where: short stacking energy: -123.458 Base-Backbone interact. energy: 0.284 local terms energy: -116.950909 where: bonds (distance) C4'-P energy: -17.010 bonds (distance) P-C4' energy: -21.537 flat angles C4'-P-C4' energy: -26.571 flat angles P-C4'-P energy: -16.200 tors. eta vs tors. theta energy: -35.633 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: 3 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -358.919776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.919776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.963975 (E_RNA) where: Base-Base interactions energy: -227.848 where: short stacking energy: -108.146 Base-Backbone interact. energy: -0.426 local terms energy: -130.690321 where: bonds (distance) C4'-P energy: -31.316 bonds (distance) P-C4' energy: -22.281 flat angles C4'-P-C4' energy: -24.715 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -31.269 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -294.255596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.255596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.405473 (E_RNA) where: Base-Base interactions energy: -184.393 where: short stacking energy: -82.665 Base-Backbone interact. energy: -1.835 local terms energy: -108.177151 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -28.484 flat angles C4'-P-C4' energy: -27.609 flat angles P-C4'-P energy: -10.239 tors. eta vs tors. theta energy: -15.883 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -272.779505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.779505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.816652 (E_RNA) where: Base-Base interactions energy: -180.240 where: short stacking energy: -72.767 Base-Backbone interact. energy: 1.153 local terms energy: -93.729378 where: bonds (distance) C4'-P energy: -19.057 bonds (distance) P-C4' energy: -26.082 flat angles C4'-P-C4' energy: -23.493 flat angles P-C4'-P energy: -17.777 tors. eta vs tors. theta energy: -7.320 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -278.288519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.288519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.514308 (E_RNA) where: Base-Base interactions energy: -176.302 where: short stacking energy: -81.388 Base-Backbone interact. energy: 0.398 local terms energy: -102.610225 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -25.213 flat angles C4'-P-C4' energy: -27.034 flat angles P-C4'-P energy: -11.698 tors. eta vs tors. theta energy: -16.578 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -491.334595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.334595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.440803 (E_RNA) where: Base-Base interactions energy: -329.794 where: short stacking energy: -154.123 Base-Backbone interact. energy: -0.364 local terms energy: -161.282391 where: bonds (distance) C4'-P energy: -30.259 bonds (distance) P-C4' energy: -31.916 flat angles C4'-P-C4' energy: -32.226 flat angles P-C4'-P energy: -22.160 tors. eta vs tors. theta energy: -44.721 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -476.745998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.745998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.810777 (E_RNA) where: Base-Base interactions energy: -327.262 where: short stacking energy: -148.559 Base-Backbone interact. energy: -0.048 local terms energy: -149.500371 where: bonds (distance) C4'-P energy: -29.174 bonds (distance) P-C4' energy: -22.375 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -25.303 tors. eta vs tors. theta energy: -42.343 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: 1 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -481.570678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.570678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.603689 (E_RNA) where: Base-Base interactions energy: -332.895 where: short stacking energy: -152.916 Base-Backbone interact. energy: -0.121 local terms energy: -148.587283 where: bonds (distance) C4'-P energy: -21.764 bonds (distance) P-C4' energy: -29.576 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: -46.482 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: 8 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -473.237982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.237982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.336488 (E_RNA) where: Base-Base interactions energy: -326.097 where: short stacking energy: -145.020 Base-Backbone interact. energy: -0.142 local terms energy: -147.098077 where: bonds (distance) C4'-P energy: -25.429 bonds (distance) P-C4' energy: -23.477 flat angles C4'-P-C4' energy: -31.568 flat angles P-C4'-P energy: -20.959 tors. eta vs tors. theta energy: -45.665 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: 9 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -421.360983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.360983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.430064 (E_RNA) where: Base-Base interactions energy: -284.193 where: short stacking energy: -139.561 Base-Backbone interact. energy: -0.282 local terms energy: -136.955519 where: bonds (distance) C4'-P energy: -27.217 bonds (distance) P-C4' energy: -25.746 flat angles C4'-P-C4' energy: -27.667 flat angles P-C4'-P energy: -14.142 tors. eta vs tors. theta energy: -42.183 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: 415 Temperature: 1.150000 Total energy: -354.812296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.812296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.850295 (E_RNA) where: Base-Base interactions energy: -229.364 where: short stacking energy: -102.961 Base-Backbone interact. energy: 0.696 local terms energy: -126.182575 where: bonds (distance) C4'-P energy: -28.486 bonds (distance) P-C4' energy: -27.301 flat angles C4'-P-C4' energy: -25.939 flat angles P-C4'-P energy: -20.931 tors. eta vs tors. theta energy: -23.526 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: 10 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -396.656274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.656274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.957880 (E_RNA) where: Base-Base interactions energy: -278.581 where: short stacking energy: -131.809 Base-Backbone interact. energy: -0.765 local terms energy: -117.612229 where: bonds (distance) C4'-P energy: -12.098 bonds (distance) P-C4' energy: -19.767 flat angles C4'-P-C4' energy: -31.168 flat angles P-C4'-P energy: -14.445 tors. eta vs tors. theta energy: -40.134 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -311.504450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.504450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.588092 (E_RNA) where: Base-Base interactions energy: -200.141 where: short stacking energy: -95.528 Base-Backbone interact. energy: -0.559 local terms energy: -110.888305 where: bonds (distance) C4'-P energy: -27.882 bonds (distance) P-C4' energy: -19.955 flat angles C4'-P-C4' energy: -24.469 flat angles P-C4'-P energy: -17.910 tors. eta vs tors. theta energy: -20.672 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -303.515473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.515473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.674221 (E_RNA) where: Base-Base interactions energy: -202.331 where: short stacking energy: -94.615 Base-Backbone interact. energy: 1.204 local terms energy: -102.547023 where: bonds (distance) C4'-P energy: -20.860 bonds (distance) P-C4' energy: -26.031 flat angles C4'-P-C4' energy: -22.665 flat angles P-C4'-P energy: -10.545 tors. eta vs tors. theta energy: -22.446 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: 4 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -287.644426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.644426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.798839 (E_RNA) where: Base-Base interactions energy: -182.881 where: short stacking energy: -73.783 Base-Backbone interact. energy: -1.113 local terms energy: -103.804806 where: bonds (distance) C4'-P energy: -25.591 bonds (distance) P-C4' energy: -25.917 flat angles C4'-P-C4' energy: -18.237 flat angles P-C4'-P energy: -17.332 tors. eta vs tors. theta energy: -16.728 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: 7 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -483.928810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.928810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.953301 (E_RNA) where: Base-Base interactions energy: -329.217 where: short stacking energy: -156.762 Base-Backbone interact. energy: 0.165 local terms energy: -154.901757 where: bonds (distance) C4'-P energy: -29.512 bonds (distance) P-C4' energy: -28.661 flat angles C4'-P-C4' energy: -30.656 flat angles P-C4'-P energy: -20.824 tors. eta vs tors. theta energy: -45.248 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: 416 Temperature: 0.950000 Total energy: -476.424870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.424870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.424870 (E_RNA) where: Base-Base interactions energy: -333.655 where: short stacking energy: -152.851 Base-Backbone interact. energy: 1.262 local terms energy: -144.031959 where: bonds (distance) C4'-P energy: -24.416 bonds (distance) P-C4' energy: -24.926 flat angles C4'-P-C4' energy: -26.895 flat angles P-C4'-P energy: -19.622 tors. eta vs tors. theta energy: -48.173 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -470.449969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.449969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.496349 (E_RNA) where: Base-Base interactions energy: -321.419 where: short stacking energy: -147.955 Base-Backbone interact. energy: -0.530 local terms energy: -148.547059 where: bonds (distance) C4'-P energy: -28.291 bonds (distance) P-C4' energy: -29.088 flat angles C4'-P-C4' energy: -30.949 flat angles P-C4'-P energy: -16.918 tors. eta vs tors. theta energy: -43.301 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: 416 Temperature: 1.050000 Total energy: -465.403341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.403341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.464891 (E_RNA) where: Base-Base interactions energy: -324.123 where: short stacking energy: -147.033 Base-Backbone interact. energy: -0.006 local terms energy: -141.336131 where: bonds (distance) C4'-P energy: -22.441 bonds (distance) P-C4' energy: -26.028 flat angles C4'-P-C4' energy: -31.325 flat angles P-C4'-P energy: -18.728 tors. eta vs tors. theta energy: -42.815 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: 3 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -409.197768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.197768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.415833 (E_RNA) where: Base-Base interactions energy: -287.303 where: short stacking energy: -133.303 Base-Backbone interact. energy: -0.694 local terms energy: -121.418979 where: bonds (distance) C4'-P energy: -23.466 bonds (distance) P-C4' energy: -27.738 flat angles C4'-P-C4' energy: -16.404 flat angles P-C4'-P energy: -15.217 tors. eta vs tors. theta energy: -38.595 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: 9 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -394.474780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.474780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.618497 (E_RNA) where: Base-Base interactions energy: -258.578 where: short stacking energy: -113.682 Base-Backbone interact. energy: -0.114 local terms energy: -135.926302 where: bonds (distance) C4'-P energy: -30.000 bonds (distance) P-C4' energy: -26.946 flat angles C4'-P-C4' energy: -27.505 flat angles P-C4'-P energy: -22.257 tors. eta vs tors. theta energy: -29.218 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: 10 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -416.574006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.574006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.056121 (E_RNA) where: Base-Base interactions energy: -288.994 where: short stacking energy: -125.615 Base-Backbone interact. energy: -0.594 local terms energy: -127.468216 where: bonds (distance) C4'-P energy: -17.485 bonds (distance) P-C4' energy: -26.396 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -16.402 tors. eta vs tors. theta energy: -35.793 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: 8, replica: 6 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -302.655600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.655600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.965088 (E_RNA) where: Base-Base interactions energy: -192.066 where: short stacking energy: -89.039 Base-Backbone interact. energy: -0.342 local terms energy: -110.556580 where: bonds (distance) C4'-P energy: -17.955 bonds (distance) P-C4' energy: -29.078 flat angles C4'-P-C4' energy: -20.013 flat angles P-C4'-P energy: -16.685 tors. eta vs tors. theta energy: -26.826 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: 9, replica: 4 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -324.376858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.376858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.404189 (E_RNA) where: Base-Base interactions energy: -214.793 where: short stacking energy: -101.246 Base-Backbone interact. energy: 0.012 local terms energy: -109.623337 where: bonds (distance) C4'-P energy: -26.957 bonds (distance) P-C4' energy: -20.222 flat angles C4'-P-C4' energy: -26.761 flat angles P-C4'-P energy: -12.382 tors. eta vs tors. theta energy: -23.300 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: 5 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -292.030088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.030088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.251003 (E_RNA) where: Base-Base interactions energy: -190.554 where: short stacking energy: -87.212 Base-Backbone interact. energy: 0.621 local terms energy: -102.318539 where: bonds (distance) C4'-P energy: -21.976 bonds (distance) P-C4' energy: -27.088 flat angles C4'-P-C4' energy: -22.277 flat angles P-C4'-P energy: -14.440 tors. eta vs tors. theta energy: -16.538 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: 417 Temperature: 0.900000 Total energy: -492.047281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.047281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.319858 (E_RNA) where: Base-Base interactions energy: -340.608 where: short stacking energy: -160.628 Base-Backbone interact. energy: -0.070 local terms energy: -151.641716 where: bonds (distance) C4'-P energy: -29.888 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -30.667 flat angles P-C4'-P energy: -19.323 tors. eta vs tors. theta energy: -44.978 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -466.798797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.798797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.823036 (E_RNA) where: Base-Base interactions energy: -323.760 where: short stacking energy: -149.476 Base-Backbone interact. energy: -0.200 local terms energy: -142.863379 where: bonds (distance) C4'-P energy: -26.025 bonds (distance) P-C4' energy: -26.327 flat angles C4'-P-C4' energy: -32.516 flat angles P-C4'-P energy: -17.645 tors. eta vs tors. theta energy: -40.351 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: 417 Temperature: 1.000000 Total energy: -484.918190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.918190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.091407 (E_RNA) where: Base-Base interactions energy: -323.691 where: short stacking energy: -152.362 Base-Backbone interact. energy: -0.449 local terms energy: -160.951622 where: bonds (distance) C4'-P energy: -32.503 bonds (distance) P-C4' energy: -29.242 flat angles C4'-P-C4' energy: -34.292 flat angles P-C4'-P energy: -19.663 tors. eta vs tors. theta energy: -45.252 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -433.607962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.607962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.610354 (E_RNA) where: Base-Base interactions energy: -298.285 where: short stacking energy: -136.920 Base-Backbone interact. energy: -0.458 local terms energy: -134.867711 where: bonds (distance) C4'-P energy: -21.960 bonds (distance) P-C4' energy: -21.297 flat angles C4'-P-C4' energy: -28.275 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: -41.196 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: 5, replica: 8 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -461.614948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.614948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.649185 (E_RNA) where: Base-Base interactions energy: -323.971 where: short stacking energy: -150.314 Base-Backbone interact. energy: -0.004 local terms energy: -137.674836 where: bonds (distance) C4'-P energy: -24.154 bonds (distance) P-C4' energy: -20.064 flat angles C4'-P-C4' energy: -28.451 flat angles P-C4'-P energy: -17.648 tors. eta vs tors. theta energy: -47.358 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: 417 Temperature: 1.150000 Total energy: -434.826082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.826082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.861153 (E_RNA) where: Base-Base interactions energy: -308.321 where: short stacking energy: -134.754 Base-Backbone interact. energy: -0.012 local terms energy: -126.528835 where: bonds (distance) C4'-P energy: -23.340 bonds (distance) P-C4' energy: -18.671 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -17.843 tors. eta vs tors. theta energy: -34.899 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -361.214642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.214642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.708441 (E_RNA) where: Base-Base interactions energy: -252.335 where: short stacking energy: -118.364 Base-Backbone interact. energy: -0.495 local terms energy: -108.878315 where: bonds (distance) C4'-P energy: -21.299 bonds (distance) P-C4' energy: -18.513 flat angles C4'-P-C4' energy: -21.774 flat angles P-C4'-P energy: -15.493 tors. eta vs tors. theta energy: -31.800 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -336.931061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.931061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.269582 (E_RNA) where: Base-Base interactions energy: -211.968 where: short stacking energy: -99.493 Base-Backbone interact. energy: -1.031 local terms energy: -124.270699 where: bonds (distance) C4'-P energy: -27.748 bonds (distance) P-C4' energy: -18.125 flat angles C4'-P-C4' energy: -29.004 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: -29.560 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: 6 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -284.682189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.682189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.983655 (E_RNA) where: Base-Base interactions energy: -184.711 where: short stacking energy: -85.438 Base-Backbone interact. energy: -0.212 local terms energy: -100.059888 where: bonds (distance) C4'-P energy: -14.443 bonds (distance) P-C4' energy: -24.340 flat angles C4'-P-C4' energy: -25.865 flat angles P-C4'-P energy: -8.394 tors. eta vs tors. theta energy: -27.018 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: 10, replica: 5 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -306.800098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.800098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.851723 (E_RNA) where: Base-Base interactions energy: -205.704 where: short stacking energy: -93.813 Base-Backbone interact. energy: 0.176 local terms energy: -101.323802 where: bonds (distance) C4'-P energy: -8.091 bonds (distance) P-C4' energy: -19.337 flat angles C4'-P-C4' energy: -28.248 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: -25.028 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: 7 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -492.154134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.154134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.251087 (E_RNA) where: Base-Base interactions energy: -331.485 where: short stacking energy: -153.561 Base-Backbone interact. energy: -0.008 local terms energy: -160.757371 where: bonds (distance) C4'-P energy: -29.311 bonds (distance) P-C4' energy: -28.365 flat angles C4'-P-C4' energy: -32.018 flat angles P-C4'-P energy: -24.026 tors. eta vs tors. theta energy: -47.037 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: 418 Temperature: 0.950000 Total energy: -469.583262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.583262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.609452 (E_RNA) where: Base-Base interactions energy: -324.824 where: short stacking energy: -149.062 Base-Backbone interact. energy: -0.246 local terms energy: -144.540288 where: bonds (distance) C4'-P energy: -28.361 bonds (distance) P-C4' energy: -23.584 flat angles C4'-P-C4' energy: -32.185 flat angles P-C4'-P energy: -18.472 tors. eta vs tors. theta energy: -41.940 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -475.952250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.952250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.976445 (E_RNA) where: Base-Base interactions energy: -328.385 where: short stacking energy: -147.792 Base-Backbone interact. energy: -0.010 local terms energy: -147.581791 where: bonds (distance) C4'-P energy: -26.807 bonds (distance) P-C4' energy: -27.031 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -20.054 tors. eta vs tors. theta energy: -44.693 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -449.253707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.253707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.287439 (E_RNA) where: Base-Base interactions energy: -305.450 where: short stacking energy: -138.673 Base-Backbone interact. energy: -0.044 local terms energy: -143.793643 where: bonds (distance) C4'-P energy: -27.029 bonds (distance) P-C4' energy: -23.659 flat angles C4'-P-C4' energy: -28.647 flat angles P-C4'-P energy: -20.774 tors. eta vs tors. theta energy: -43.685 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -451.554091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.554091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.565151 (E_RNA) where: Base-Base interactions energy: -312.126 where: short stacking energy: -142.130 Base-Backbone interact. energy: -0.427 local terms energy: -139.012541 where: bonds (distance) C4'-P energy: -26.747 bonds (distance) P-C4' energy: -25.880 flat angles C4'-P-C4' energy: -25.500 flat angles P-C4'-P energy: -18.058 tors. eta vs tors. theta energy: -42.828 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: 10 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -417.762662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.762662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.962873 (E_RNA) where: Base-Base interactions energy: -286.242 where: short stacking energy: -124.554 Base-Backbone interact. energy: -0.798 local terms energy: -130.923743 where: bonds (distance) C4'-P energy: -22.511 bonds (distance) P-C4' energy: -21.364 flat angles C4'-P-C4' energy: -26.333 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -38.264 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -316.039088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.039088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.044926 (E_RNA) where: Base-Base interactions energy: -209.223 where: short stacking energy: -93.953 Base-Backbone interact. energy: 0.187 local terms energy: -107.009218 where: bonds (distance) C4'-P energy: -24.693 bonds (distance) P-C4' energy: -24.568 flat angles C4'-P-C4' energy: -24.559 flat angles P-C4'-P energy: -14.627 tors. eta vs tors. theta energy: -18.563 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: 9 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -387.247124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.247124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.297995 (E_RNA) where: Base-Base interactions energy: -256.895 where: short stacking energy: -117.080 Base-Backbone interact. energy: -0.027 local terms energy: -130.375351 where: bonds (distance) C4'-P energy: -24.548 bonds (distance) P-C4' energy: -29.035 flat angles C4'-P-C4' energy: -25.631 flat angles P-C4'-P energy: -18.248 tors. eta vs tors. theta energy: -32.913 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -320.043442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.043442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.526374 (E_RNA) where: Base-Base interactions energy: -214.097 where: short stacking energy: -99.707 Base-Backbone interact. energy: 1.096 local terms energy: -107.525235 where: bonds (distance) C4'-P energy: -18.381 bonds (distance) P-C4' energy: -22.132 flat angles C4'-P-C4' energy: -28.464 flat angles P-C4'-P energy: -11.593 tors. eta vs tors. theta energy: -26.955 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: 10, replica: 6 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -261.784252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.784252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.814530 (E_RNA) where: Base-Base interactions energy: -162.737 where: short stacking energy: -66.690 Base-Backbone interact. energy: -0.438 local terms energy: -98.639205 where: bonds (distance) C4'-P energy: -24.583 bonds (distance) P-C4' energy: -24.696 flat angles C4'-P-C4' energy: -21.870 flat angles P-C4'-P energy: -14.708 tors. eta vs tors. theta energy: -12.782 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: 7 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -491.618398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.618398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.656669 (E_RNA) where: Base-Base interactions energy: -340.805 where: short stacking energy: -162.607 Base-Backbone interact. energy: -0.476 local terms energy: -150.376171 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -29.234 flat angles C4'-P-C4' energy: -33.175 flat angles P-C4'-P energy: -19.855 tors. eta vs tors. theta energy: -44.828 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: 419 Temperature: 0.950000 Total energy: -493.318413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.318413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.404784 (E_RNA) where: Base-Base interactions energy: -333.596 where: short stacking energy: -159.497 Base-Backbone interact. energy: -0.161 local terms energy: -159.647581 where: bonds (distance) C4'-P energy: -24.158 bonds (distance) P-C4' energy: -29.564 flat angles C4'-P-C4' energy: -32.639 flat angles P-C4'-P energy: -26.159 tors. eta vs tors. theta energy: -47.128 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -480.135026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.135026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.190870 (E_RNA) where: Base-Base interactions energy: -332.652 where: short stacking energy: -162.210 Base-Backbone interact. energy: -0.002 local terms energy: -147.537506 where: bonds (distance) C4'-P energy: -21.833 bonds (distance) P-C4' energy: -29.091 flat angles C4'-P-C4' energy: -28.501 flat angles P-C4'-P energy: -21.078 tors. eta vs tors. theta energy: -47.034 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -465.978858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.978858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.198259 (E_RNA) where: Base-Base interactions energy: -326.042 where: short stacking energy: -152.227 Base-Backbone interact. energy: -0.879 local terms energy: -139.277080 where: bonds (distance) C4'-P energy: -20.555 bonds (distance) P-C4' energy: -27.886 flat angles C4'-P-C4' energy: -29.400 flat angles P-C4'-P energy: -14.273 tors. eta vs tors. theta energy: -47.163 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -438.478381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.478381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.623790 (E_RNA) where: Base-Base interactions energy: -301.941 where: short stacking energy: -140.884 Base-Backbone interact. energy: -0.322 local terms energy: -136.361532 where: bonds (distance) C4'-P energy: -22.676 bonds (distance) P-C4' energy: -27.960 flat angles C4'-P-C4' energy: -23.308 flat angles P-C4'-P energy: -18.488 tors. eta vs tors. theta energy: -43.930 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: 10 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -394.152928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.152928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.338210 (E_RNA) where: Base-Base interactions energy: -271.392 where: short stacking energy: -121.310 Base-Backbone interact. energy: -0.151 local terms energy: -122.794375 where: bonds (distance) C4'-P energy: -16.840 bonds (distance) P-C4' energy: -27.735 flat angles C4'-P-C4' energy: -25.295 flat angles P-C4'-P energy: -15.448 tors. eta vs tors. theta energy: -37.476 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: 7, replica: 4 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -326.732646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.732646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.739501 (E_RNA) where: Base-Base interactions energy: -209.722 where: short stacking energy: -92.574 Base-Backbone interact. energy: -0.550 local terms energy: -116.468262 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -28.371 flat angles C4'-P-C4' energy: -29.868 flat angles P-C4'-P energy: -14.350 tors. eta vs tors. theta energy: -21.574 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -370.507597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.507597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.964437 (E_RNA) where: Base-Base interactions energy: -251.666 where: short stacking energy: -110.208 Base-Backbone interact. energy: 1.720 local terms energy: -121.017847 where: bonds (distance) C4'-P energy: -21.529 bonds (distance) P-C4' energy: -20.692 flat angles C4'-P-C4' energy: -28.649 flat angles P-C4'-P energy: -18.177 tors. eta vs tors. theta energy: -31.971 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: 9, replica: 5 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -327.636126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.636126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.986400 (E_RNA) where: Base-Base interactions energy: -222.238 where: short stacking energy: -106.697 Base-Backbone interact. energy: -0.439 local terms energy: -105.309730 where: bonds (distance) C4'-P energy: -16.754 bonds (distance) P-C4' energy: -19.887 flat angles C4'-P-C4' energy: -22.653 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: -25.550 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: 6 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -272.754016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.754016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.774999 (E_RNA) where: Base-Base interactions energy: -168.699 where: short stacking energy: -63.029 Base-Backbone interact. energy: -0.435 local terms energy: -103.640413 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -24.130 flat angles C4'-P-C4' energy: -20.826 flat angles P-C4'-P energy: -18.804 tors. eta vs tors. theta energy: -16.175 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: 1 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -492.142463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.142463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.159700 (E_RNA) where: Base-Base interactions energy: -335.548 where: short stacking energy: -161.576 Base-Backbone interact. energy: -0.009 local terms energy: -156.602864 where: bonds (distance) C4'-P energy: -27.574 bonds (distance) P-C4' energy: -27.878 flat angles C4'-P-C4' energy: -28.670 flat angles P-C4'-P energy: -27.788 tors. eta vs tors. theta energy: -44.694 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: 7 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -483.970717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.970717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.050437 (E_RNA) where: Base-Base interactions energy: -330.525 where: short stacking energy: -154.655 Base-Backbone interact. energy: -0.001 local terms energy: -153.524406 where: bonds (distance) C4'-P energy: -26.182 bonds (distance) P-C4' energy: -30.054 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -23.434 tors. eta vs tors. theta energy: -43.501 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: 8 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -476.764566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.764566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.776782 (E_RNA) where: Base-Base interactions energy: -332.185 where: short stacking energy: -151.586 Base-Backbone interact. energy: -0.823 local terms energy: -143.769230 where: bonds (distance) C4'-P energy: -17.892 bonds (distance) P-C4' energy: -29.679 flat angles C4'-P-C4' energy: -33.646 flat angles P-C4'-P energy: -16.377 tors. eta vs tors. theta energy: -46.175 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -474.730920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.730920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.035768 (E_RNA) where: Base-Base interactions energy: -327.560 where: short stacking energy: -145.460 Base-Backbone interact. energy: -0.031 local terms energy: -147.445327 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -24.751 flat angles C4'-P-C4' energy: -32.302 flat angles P-C4'-P energy: -23.024 tors. eta vs tors. theta energy: -42.824 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: 5, replica: 3 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -447.304308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.304308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.315155 (E_RNA) where: Base-Base interactions energy: -316.213 where: short stacking energy: -130.767 Base-Backbone interact. energy: -0.053 local terms energy: -131.048484 where: bonds (distance) C4'-P energy: -22.535 bonds (distance) P-C4' energy: -24.094 flat angles C4'-P-C4' energy: -24.833 flat angles P-C4'-P energy: -19.742 tors. eta vs tors. theta energy: -39.844 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: 10 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -394.328906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.328906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.348400 (E_RNA) where: Base-Base interactions energy: -268.883 where: short stacking energy: -115.655 Base-Backbone interact. energy: -0.283 local terms energy: -125.182604 where: bonds (distance) C4'-P energy: -23.169 bonds (distance) P-C4' energy: -23.468 flat angles C4'-P-C4' energy: -28.463 flat angles P-C4'-P energy: -22.633 tors. eta vs tors. theta energy: -27.449 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -346.309935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.309935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.360708 (E_RNA) where: Base-Base interactions energy: -227.082 where: short stacking energy: -107.028 Base-Backbone interact. energy: -1.154 local terms energy: -118.124588 where: bonds (distance) C4'-P energy: -25.017 bonds (distance) P-C4' energy: -23.196 flat angles C4'-P-C4' energy: -25.844 flat angles P-C4'-P energy: -18.836 tors. eta vs tors. theta energy: -25.232 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: 4 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -372.721501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.721501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.848531 (E_RNA) where: Base-Base interactions energy: -258.150 where: short stacking energy: -119.904 Base-Backbone interact. energy: -0.279 local terms energy: -114.418859 where: bonds (distance) C4'-P energy: -18.849 bonds (distance) P-C4' energy: -15.144 flat angles C4'-P-C4' energy: -24.078 flat angles P-C4'-P energy: -18.921 tors. eta vs tors. theta energy: -37.427 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: 6 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -318.706490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.706490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.717331 (E_RNA) where: Base-Base interactions energy: -216.145 where: short stacking energy: -82.464 Base-Backbone interact. energy: -0.618 local terms energy: -101.953809 where: bonds (distance) C4'-P energy: -20.126 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -25.075 flat angles P-C4'-P energy: -13.057 tors. eta vs tors. theta energy: -20.496 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -297.141233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.141233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.405809 (E_RNA) where: Base-Base interactions energy: -182.667 where: short stacking energy: -93.619 Base-Backbone interact. energy: -0.315 local terms energy: -114.424080 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -27.201 flat angles C4'-P-C4' energy: -23.355 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -20.261 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: 421 Temperature: 0.900000 Total energy: -499.448876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.448876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.502316 (E_RNA) where: Base-Base interactions energy: -346.734 where: short stacking energy: -158.575 Base-Backbone interact. energy: -0.008 local terms energy: -152.760022 where: bonds (distance) C4'-P energy: -27.855 bonds (distance) P-C4' energy: -22.033 flat angles C4'-P-C4' energy: -34.256 flat angles P-C4'-P energy: -21.343 tors. eta vs tors. theta energy: -47.273 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: 8 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -473.601549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.601549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.697940 (E_RNA) where: Base-Base interactions energy: -325.302 where: short stacking energy: -148.330 Base-Backbone interact. energy: -0.001 local terms energy: -148.394838 where: bonds (distance) C4'-P energy: -30.196 bonds (distance) P-C4' energy: -21.865 flat angles C4'-P-C4' energy: -30.744 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: -41.819 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -467.626616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.626616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.679652 (E_RNA) where: Base-Base interactions energy: -322.548 where: short stacking energy: -150.710 Base-Backbone interact. energy: -0.009 local terms energy: -145.122538 where: bonds (distance) C4'-P energy: -26.453 bonds (distance) P-C4' energy: -21.424 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -23.204 tors. eta vs tors. theta energy: -43.729 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: 421 Temperature: 1.050000 Total energy: -463.708581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.708581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.854445 (E_RNA) where: Base-Base interactions energy: -317.053 where: short stacking energy: -148.671 Base-Backbone interact. energy: -0.006 local terms energy: -146.795227 where: bonds (distance) C4'-P energy: -19.907 bonds (distance) P-C4' energy: -31.351 flat angles C4'-P-C4' energy: -32.406 flat angles P-C4'-P energy: -17.935 tors. eta vs tors. theta energy: -45.195 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -454.129933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.129933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.273714 (E_RNA) where: Base-Base interactions energy: -316.827 where: short stacking energy: -149.990 Base-Backbone interact. energy: -0.672 local terms energy: -136.774410 where: bonds (distance) C4'-P energy: -19.928 bonds (distance) P-C4' energy: -25.836 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: -40.015 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: 10 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -438.722481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.722481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.770153 (E_RNA) where: Base-Base interactions energy: -307.475 where: short stacking energy: -149.758 Base-Backbone interact. energy: -0.723 local terms energy: -130.572498 where: bonds (distance) C4'-P energy: -22.404 bonds (distance) P-C4' energy: -22.176 flat angles C4'-P-C4' energy: -23.349 flat angles P-C4'-P energy: -18.604 tors. eta vs tors. theta energy: -44.040 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: 9 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -346.567192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.567192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.717813 (E_RNA) where: Base-Base interactions energy: -219.480 where: short stacking energy: -101.291 Base-Backbone interact. energy: 0.377 local terms energy: -127.614161 where: bonds (distance) C4'-P energy: -26.783 bonds (distance) P-C4' energy: -29.977 flat angles C4'-P-C4' energy: -23.920 flat angles P-C4'-P energy: -19.824 tors. eta vs tors. theta energy: -27.110 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: 4 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -357.116346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.116346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.174753 (E_RNA) where: Base-Base interactions energy: -240.180 where: short stacking energy: -107.937 Base-Backbone interact. energy: -0.322 local terms energy: -116.672975 where: bonds (distance) C4'-P energy: -26.702 bonds (distance) P-C4' energy: -24.342 flat angles C4'-P-C4' energy: -22.350 flat angles P-C4'-P energy: -14.599 tors. eta vs tors. theta energy: -28.681 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: 6 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -349.055697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.055697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.285453 (E_RNA) where: Base-Base interactions energy: -231.934 where: short stacking energy: -99.559 Base-Backbone interact. energy: 0.045 local terms energy: -117.395985 where: bonds (distance) C4'-P energy: -24.692 bonds (distance) P-C4' energy: -19.232 flat angles C4'-P-C4' energy: -29.257 flat angles P-C4'-P energy: -19.497 tors. eta vs tors. theta energy: -24.718 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: 5 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -311.546193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.546193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.561669 (E_RNA) where: Base-Base interactions energy: -204.081 where: short stacking energy: -78.896 Base-Backbone interact. energy: -0.309 local terms energy: -107.171884 where: bonds (distance) C4'-P energy: -21.837 bonds (distance) P-C4' energy: -24.186 flat angles C4'-P-C4' energy: -21.210 flat angles P-C4'-P energy: -21.393 tors. eta vs tors. theta energy: -18.546 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -489.191030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.191030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.218013 (E_RNA) where: Base-Base interactions energy: -330.418 where: short stacking energy: -149.631 Base-Backbone interact. energy: -2.836 local terms energy: -155.964696 where: bonds (distance) C4'-P energy: -25.616 bonds (distance) P-C4' energy: -29.688 flat angles C4'-P-C4' energy: -29.209 flat angles P-C4'-P energy: -23.545 tors. eta vs tors. theta energy: -47.907 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -497.415572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.415572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.489918 (E_RNA) where: Base-Base interactions energy: -338.077 where: short stacking energy: -154.894 Base-Backbone interact. energy: -0.577 local terms energy: -158.836141 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -26.873 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -27.605 tors. eta vs tors. theta energy: -46.508 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -467.222670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.222670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.253035 (E_RNA) where: Base-Base interactions energy: -316.131 where: short stacking energy: -148.865 Base-Backbone interact. energy: -0.575 local terms energy: -150.546876 where: bonds (distance) C4'-P energy: -27.566 bonds (distance) P-C4' energy: -31.369 flat angles C4'-P-C4' energy: -26.599 flat angles P-C4'-P energy: -20.436 tors. eta vs tors. theta energy: -44.577 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -469.031312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.031312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.156790 (E_RNA) where: Base-Base interactions energy: -324.912 where: short stacking energy: -153.372 Base-Backbone interact. energy: -0.065 local terms energy: -144.179277 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -25.710 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -17.941 tors. eta vs tors. theta energy: -43.486 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: 3 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -459.195728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.195728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.227907 (E_RNA) where: Base-Base interactions energy: -321.789 where: short stacking energy: -141.330 Base-Backbone interact. energy: -0.036 local terms energy: -137.402906 where: bonds (distance) C4'-P energy: -25.993 bonds (distance) P-C4' energy: -21.527 flat angles C4'-P-C4' energy: -29.827 flat angles P-C4'-P energy: -18.890 tors. eta vs tors. theta energy: -41.167 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -416.547646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.547646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.635574 (E_RNA) where: Base-Base interactions energy: -275.816 where: short stacking energy: -120.233 Base-Backbone interact. energy: -0.522 local terms energy: -140.297659 where: bonds (distance) C4'-P energy: -29.400 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -24.394 flat angles P-C4'-P energy: -18.380 tors. eta vs tors. theta energy: -41.754 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: 9 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -320.547740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.547740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.679034 (E_RNA) where: Base-Base interactions energy: -220.363 where: short stacking energy: -105.830 Base-Backbone interact. energy: 0.935 local terms energy: -101.250887 where: bonds (distance) C4'-P energy: -21.129 bonds (distance) P-C4' energy: -20.661 flat angles C4'-P-C4' energy: -22.509 flat angles P-C4'-P energy: -6.165 tors. eta vs tors. theta energy: -30.788 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: 4 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -329.641676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.641676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.731163 (E_RNA) where: Base-Base interactions energy: -222.008 where: short stacking energy: -104.894 Base-Backbone interact. energy: -0.262 local terms energy: -107.460970 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -23.471 flat angles C4'-P-C4' energy: -30.156 flat angles P-C4'-P energy: -13.019 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: 6 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -308.085978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.085978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.091406 (E_RNA) where: Base-Base interactions energy: -208.980 where: short stacking energy: -85.816 Base-Backbone interact. energy: -0.099 local terms energy: -99.012456 where: bonds (distance) C4'-P energy: -20.906 bonds (distance) P-C4' energy: -18.971 flat angles C4'-P-C4' energy: -20.687 flat angles P-C4'-P energy: -16.417 tors. eta vs tors. theta energy: -22.031 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -323.156380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.156380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.519952 (E_RNA) where: Base-Base interactions energy: -209.670 where: short stacking energy: -99.978 Base-Backbone interact. energy: -0.369 local terms energy: -113.480780 where: bonds (distance) C4'-P energy: -24.813 bonds (distance) P-C4' energy: -25.437 flat angles C4'-P-C4' energy: -25.218 flat angles P-C4'-P energy: -14.130 tors. eta vs tors. theta energy: -23.882 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: 1, replica: 8 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -487.838275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.838275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.877095 (E_RNA) where: Base-Base interactions energy: -332.458 where: short stacking energy: -155.966 Base-Backbone interact. energy: -0.643 local terms energy: -154.776114 where: bonds (distance) C4'-P energy: -27.347 bonds (distance) P-C4' energy: -30.137 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -23.267 tors. eta vs tors. theta energy: -42.788 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -478.493980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.493980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.515345 (E_RNA) where: Base-Base interactions energy: -336.206 where: short stacking energy: -161.348 Base-Backbone interact. energy: -0.034 local terms energy: -142.275117 where: bonds (distance) C4'-P energy: -26.325 bonds (distance) P-C4' energy: -21.595 flat angles C4'-P-C4' energy: -28.505 flat angles P-C4'-P energy: -19.263 tors. eta vs tors. theta energy: -46.588 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -473.166133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.166133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.242317 (E_RNA) where: Base-Base interactions energy: -334.332 where: short stacking energy: -148.920 Base-Backbone interact. energy: -0.144 local terms energy: -138.766042 where: bonds (distance) C4'-P energy: -20.648 bonds (distance) P-C4' energy: -26.119 flat angles C4'-P-C4' energy: -30.272 flat angles P-C4'-P energy: -17.434 tors. eta vs tors. theta energy: -44.293 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: 2 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -463.355038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.355038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.436888 (E_RNA) where: Base-Base interactions energy: -310.130 where: short stacking energy: -143.246 Base-Backbone interact. energy: -0.113 local terms energy: -153.193963 where: bonds (distance) C4'-P energy: -28.158 bonds (distance) P-C4' energy: -29.485 flat angles C4'-P-C4' energy: -29.168 flat angles P-C4'-P energy: -23.260 tors. eta vs tors. theta energy: -43.124 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: 3 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -466.555831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.555831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.600785 (E_RNA) where: Base-Base interactions energy: -322.053 where: short stacking energy: -143.868 Base-Backbone interact. energy: -0.151 local terms energy: -144.397636 where: bonds (distance) C4'-P energy: -28.631 bonds (distance) P-C4' energy: -21.260 flat angles C4'-P-C4' energy: -30.271 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -41.502 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -421.552822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.552822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.554150 (E_RNA) where: Base-Base interactions energy: -287.121 where: short stacking energy: -133.472 Base-Backbone interact. energy: -0.416 local terms energy: -134.017833 where: bonds (distance) C4'-P energy: -20.152 bonds (distance) P-C4' energy: -22.917 flat angles C4'-P-C4' energy: -29.809 flat angles P-C4'-P energy: -23.220 tors. eta vs tors. theta energy: -37.920 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -366.637801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.637801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.639034 (E_RNA) where: Base-Base interactions energy: -245.773 where: short stacking energy: -105.025 Base-Backbone interact. energy: -0.436 local terms energy: -120.430026 where: bonds (distance) C4'-P energy: -24.349 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -29.569 flat angles P-C4'-P energy: -12.393 tors. eta vs tors. theta energy: -28.174 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -304.476769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.476769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.528622 (E_RNA) where: Base-Base interactions energy: -197.600 where: short stacking energy: -84.314 Base-Backbone interact. energy: -0.736 local terms energy: -106.192985 where: bonds (distance) C4'-P energy: -25.656 bonds (distance) P-C4' energy: -26.032 flat angles C4'-P-C4' energy: -22.339 flat angles P-C4'-P energy: -15.420 tors. eta vs tors. theta energy: -16.746 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: 4 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -304.479830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.479830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.624796 (E_RNA) where: Base-Base interactions energy: -195.275 where: short stacking energy: -93.389 Base-Backbone interact. energy: -0.909 local terms energy: -108.440578 where: bonds (distance) C4'-P energy: -21.840 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -29.541 flat angles P-C4'-P energy: -14.161 tors. eta vs tors. theta energy: -18.955 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: 5 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -290.133965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.133965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.642969 (E_RNA) where: Base-Base interactions energy: -184.534 where: short stacking energy: -94.051 Base-Backbone interact. energy: -0.764 local terms energy: -105.345407 where: bonds (distance) C4'-P energy: -24.581 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -19.592 flat angles P-C4'-P energy: -16.112 tors. eta vs tors. theta energy: -20.198 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -490.648680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.648680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.790291 (E_RNA) where: Base-Base interactions energy: -337.993 where: short stacking energy: -154.686 Base-Backbone interact. energy: -0.339 local terms energy: -152.458584 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -28.061 flat angles C4'-P-C4' energy: -31.208 flat angles P-C4'-P energy: -20.281 tors. eta vs tors. theta energy: -46.597 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: 2, replica: 8 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -481.408275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.408275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.428651 (E_RNA) where: Base-Base interactions energy: -329.988 where: short stacking energy: -151.480 Base-Backbone interact. energy: -0.242 local terms energy: -151.198726 where: bonds (distance) C4'-P energy: -25.574 bonds (distance) P-C4' energy: -25.748 flat angles C4'-P-C4' energy: -30.049 flat angles P-C4'-P energy: -22.388 tors. eta vs tors. theta energy: -47.439 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: 424 Temperature: 1.000000 Total energy: -474.868667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.868667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.872133 (E_RNA) where: Base-Base interactions energy: -331.199 where: short stacking energy: -155.138 Base-Backbone interact. energy: -0.487 local terms energy: -143.185654 where: bonds (distance) C4'-P energy: -18.565 bonds (distance) P-C4' energy: -28.726 flat angles C4'-P-C4' energy: -32.289 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -41.043 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -465.825778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.825778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.281919 (E_RNA) where: Base-Base interactions energy: -316.834 where: short stacking energy: -147.575 Base-Backbone interact. energy: -0.002 local terms energy: -149.445689 where: bonds (distance) C4'-P energy: -29.060 bonds (distance) P-C4' energy: -29.724 flat angles C4'-P-C4' energy: -26.989 flat angles P-C4'-P energy: -20.586 tors. eta vs tors. theta energy: -43.087 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -454.324540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.324540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.345166 (E_RNA) where: Base-Base interactions energy: -313.252 where: short stacking energy: -139.517 Base-Backbone interact. energy: -0.007 local terms energy: -141.085899 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -23.667 flat angles C4'-P-C4' energy: -30.180 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -43.399 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -405.786533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.786533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.813762 (E_RNA) where: Base-Base interactions energy: -269.484 where: short stacking energy: -125.821 Base-Backbone interact. energy: -0.224 local terms energy: -136.105315 where: bonds (distance) C4'-P energy: -26.415 bonds (distance) P-C4' energy: -24.977 flat angles C4'-P-C4' energy: -31.444 flat angles P-C4'-P energy: -18.428 tors. eta vs tors. theta energy: -34.841 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: 424 Temperature: 1.200000 Total energy: -309.982968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.982968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.090344 (E_RNA) where: Base-Base interactions energy: -201.101 where: short stacking energy: -99.370 Base-Backbone interact. energy: -1.334 local terms energy: -107.654997 where: bonds (distance) C4'-P energy: -25.632 bonds (distance) P-C4' energy: -24.319 flat angles C4'-P-C4' energy: -26.749 flat angles P-C4'-P energy: -12.001 tors. eta vs tors. theta energy: -18.955 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: 9 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -357.038234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.038234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.160009 (E_RNA) where: Base-Base interactions energy: -239.776 where: short stacking energy: -106.044 Base-Backbone interact. energy: -0.385 local terms energy: -116.998324 where: bonds (distance) C4'-P energy: -20.635 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -22.964 flat angles P-C4'-P energy: -17.638 tors. eta vs tors. theta energy: -27.968 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: 424 Temperature: 1.300000 Total energy: -329.596758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.596758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.682899 (E_RNA) where: Base-Base interactions energy: -223.652 where: short stacking energy: -110.006 Base-Backbone interact. energy: -0.328 local terms energy: -105.703246 where: bonds (distance) C4'-P energy: -22.507 bonds (distance) P-C4' energy: -22.441 flat angles C4'-P-C4' energy: -21.630 flat angles P-C4'-P energy: -8.985 tors. eta vs tors. theta energy: -30.139 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: 5 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -267.524355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.524355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.547198 (E_RNA) where: Base-Base interactions energy: -187.813 where: short stacking energy: -85.999 Base-Backbone interact. energy: -0.728 local terms energy: -79.006667 where: bonds (distance) C4'-P energy: -14.365 bonds (distance) P-C4' energy: -25.107 flat angles C4'-P-C4' energy: -11.542 flat angles P-C4'-P energy: -13.025 tors. eta vs tors. theta energy: -14.968 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: 7 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -489.904611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.904611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.012549 (E_RNA) where: Base-Base interactions energy: -337.805 where: short stacking energy: -151.814 Base-Backbone interact. energy: -0.203 local terms energy: -152.004562 where: bonds (distance) C4'-P energy: -22.564 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -31.580 flat angles P-C4'-P energy: -23.617 tors. eta vs tors. theta energy: -47.081 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -479.680403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.680403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.786118 (E_RNA) where: Base-Base interactions energy: -330.553 where: short stacking energy: -151.800 Base-Backbone interact. energy: -0.032 local terms energy: -149.200316 where: bonds (distance) C4'-P energy: -22.407 bonds (distance) P-C4' energy: -30.865 flat angles C4'-P-C4' energy: -28.924 flat angles P-C4'-P energy: -22.943 tors. eta vs tors. theta energy: -44.061 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: 425 Temperature: 1.000000 Total energy: -471.243212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.243212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.266062 (E_RNA) where: Base-Base interactions energy: -314.168 where: short stacking energy: -139.522 Base-Backbone interact. energy: -1.827 local terms energy: -155.270940 where: bonds (distance) C4'-P energy: -24.283 bonds (distance) P-C4' energy: -30.317 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -44.079 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: 425 Temperature: 1.050000 Total energy: -466.153191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.153191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.260422 (E_RNA) where: Base-Base interactions energy: -318.882 where: short stacking energy: -139.476 Base-Backbone interact. energy: -0.061 local terms energy: -147.316836 where: bonds (distance) C4'-P energy: -27.587 bonds (distance) P-C4' energy: -26.035 flat angles C4'-P-C4' energy: -27.903 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: -45.476 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -452.604539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.604539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.699980 (E_RNA) where: Base-Base interactions energy: -319.519 where: short stacking energy: -145.195 Base-Backbone interact. energy: -0.317 local terms energy: -132.863915 where: bonds (distance) C4'-P energy: -27.352 bonds (distance) P-C4' energy: -25.030 flat angles C4'-P-C4' energy: -24.589 flat angles P-C4'-P energy: -16.568 tors. eta vs tors. theta energy: -39.325 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -419.789420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.789420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.799581 (E_RNA) where: Base-Base interactions energy: -282.464 where: short stacking energy: -132.815 Base-Backbone interact. energy: -0.140 local terms energy: -137.195596 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -27.379 flat angles C4'-P-C4' energy: -28.238 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -38.569 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -342.429289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.429289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.435660 (E_RNA) where: Base-Base interactions energy: -224.209 where: short stacking energy: -110.823 Base-Backbone interact. energy: -0.691 local terms energy: -117.536152 where: bonds (distance) C4'-P energy: -27.508 bonds (distance) P-C4' energy: -21.975 flat angles C4'-P-C4' energy: -24.410 flat angles P-C4'-P energy: -17.567 tors. eta vs tors. theta energy: -26.076 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: 4 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -314.503185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.503185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.730102 (E_RNA) where: Base-Base interactions energy: -206.562 where: short stacking energy: -98.731 Base-Backbone interact. energy: -0.825 local terms energy: -107.343255 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -23.086 flat angles C4'-P-C4' energy: -25.940 flat angles P-C4'-P energy: -16.377 tors. eta vs tors. theta energy: -18.236 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: 9 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -320.251409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.251409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.377064 (E_RNA) where: Base-Base interactions energy: -209.890 where: short stacking energy: -95.460 Base-Backbone interact. energy: 0.188 local terms energy: -110.674588 where: bonds (distance) C4'-P energy: -17.788 bonds (distance) P-C4' energy: -27.170 flat angles C4'-P-C4' energy: -27.857 flat angles P-C4'-P energy: -17.708 tors. eta vs tors. theta energy: -20.151 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: 10, replica: 5 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -267.384715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.384715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.509207 (E_RNA) where: Base-Base interactions energy: -172.187 where: short stacking energy: -68.581 Base-Backbone interact. energy: -0.444 local terms energy: -94.877815 where: bonds (distance) C4'-P energy: -24.499 bonds (distance) P-C4' energy: -25.745 flat angles C4'-P-C4' energy: -19.413 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -7.584 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: 8 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -493.623586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.623586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.747623 (E_RNA) where: Base-Base interactions energy: -337.368 where: short stacking energy: -151.565 Base-Backbone interact. energy: -0.005 local terms energy: -156.373878 where: bonds (distance) C4'-P energy: -27.119 bonds (distance) P-C4' energy: -29.943 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -20.928 tors. eta vs tors. theta energy: -46.986 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -488.679542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.679542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.679542 (E_RNA) where: Base-Base interactions energy: -337.734 where: short stacking energy: -155.677 Base-Backbone interact. energy: -0.245 local terms energy: -150.700587 where: bonds (distance) C4'-P energy: -28.213 bonds (distance) P-C4' energy: -27.558 flat angles C4'-P-C4' energy: -28.364 flat angles P-C4'-P energy: -19.810 tors. eta vs tors. theta energy: -46.755 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: 3, replica: 2 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -485.192583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.192583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.194326 (E_RNA) where: Base-Base interactions energy: -331.745 where: short stacking energy: -156.612 Base-Backbone interact. energy: -0.025 local terms energy: -153.424906 where: bonds (distance) C4'-P energy: -22.632 bonds (distance) P-C4' energy: -32.143 flat angles C4'-P-C4' energy: -32.116 flat angles P-C4'-P energy: -20.700 tors. eta vs tors. theta energy: -45.834 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: 426 Temperature: 1.050000 Total energy: -466.891450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.891450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.908978 (E_RNA) where: Base-Base interactions energy: -326.128 where: short stacking energy: -150.856 Base-Backbone interact. energy: -0.391 local terms energy: -140.390010 where: bonds (distance) C4'-P energy: -27.152 bonds (distance) P-C4' energy: -24.775 flat angles C4'-P-C4' energy: -28.937 flat angles P-C4'-P energy: -16.924 tors. eta vs tors. theta energy: -42.601 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -457.671844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.671844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.891199 (E_RNA) where: Base-Base interactions energy: -312.884 where: short stacking energy: -147.164 Base-Backbone interact. energy: -0.007 local terms energy: -145.000539 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -21.553 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -21.425 tors. eta vs tors. theta energy: -45.916 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: 10 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -421.194271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.194271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.197584 (E_RNA) where: Base-Base interactions energy: -288.095 where: short stacking energy: -141.307 Base-Backbone interact. energy: -0.048 local terms energy: -133.054959 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -23.453 flat angles C4'-P-C4' energy: -27.667 flat angles P-C4'-P energy: -18.494 tors. eta vs tors. theta energy: -37.231 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -324.615629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.615629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.962640 (E_RNA) where: Base-Base interactions energy: -208.469 where: short stacking energy: -100.750 Base-Backbone interact. energy: -0.112 local terms energy: -116.381772 where: bonds (distance) C4'-P energy: -21.140 bonds (distance) P-C4' energy: -27.444 flat angles C4'-P-C4' energy: -24.676 flat angles P-C4'-P energy: -12.580 tors. eta vs tors. theta energy: -30.541 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -311.401881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.401881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.501552 (E_RNA) where: Base-Base interactions energy: -212.230 where: short stacking energy: -98.328 Base-Backbone interact. energy: 0.699 local terms energy: -99.970224 where: bonds (distance) C4'-P energy: -13.959 bonds (distance) P-C4' energy: -20.910 flat angles C4'-P-C4' energy: -21.044 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -21.980 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: 5 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -290.961723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.961723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.047108 (E_RNA) where: Base-Base interactions energy: -193.271 where: short stacking energy: -87.024 Base-Backbone interact. energy: -0.417 local terms energy: -97.359627 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -21.889 flat angles C4'-P-C4' energy: -23.826 flat angles P-C4'-P energy: -9.954 tors. eta vs tors. theta energy: -17.729 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: 9 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -284.092409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.092409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.217926 (E_RNA) where: Base-Base interactions energy: -174.300 where: short stacking energy: -79.386 Base-Backbone interact. energy: -0.482 local terms energy: -109.435916 where: bonds (distance) C4'-P energy: -21.985 bonds (distance) P-C4' energy: -25.153 flat angles C4'-P-C4' energy: -27.682 flat angles P-C4'-P energy: -15.936 tors. eta vs tors. theta energy: -18.680 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: 8 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -488.060069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.060069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.194855 (E_RNA) where: Base-Base interactions energy: -335.645 where: short stacking energy: -155.140 Base-Backbone interact. energy: -0.311 local terms energy: -152.239037 where: bonds (distance) C4'-P energy: -27.806 bonds (distance) P-C4' energy: -26.902 flat angles C4'-P-C4' energy: -29.827 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -45.336 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: 2 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -486.581659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.581659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.757925 (E_RNA) where: Base-Base interactions energy: -332.497 where: short stacking energy: -154.598 Base-Backbone interact. energy: -0.345 local terms energy: -153.916076 where: bonds (distance) C4'-P energy: -23.704 bonds (distance) P-C4' energy: -21.822 flat angles C4'-P-C4' energy: -34.624 flat angles P-C4'-P energy: -26.479 tors. eta vs tors. theta energy: -47.287 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: 7 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -478.094131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.094131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.108306 (E_RNA) where: Base-Base interactions energy: -325.979 where: short stacking energy: -149.300 Base-Backbone interact. energy: -0.833 local terms energy: -151.296227 where: bonds (distance) C4'-P energy: -23.194 bonds (distance) P-C4' energy: -25.856 flat angles C4'-P-C4' energy: -34.163 flat angles P-C4'-P energy: -24.215 tors. eta vs tors. theta energy: -43.868 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -464.133191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.133191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.218646 (E_RNA) where: Base-Base interactions energy: -319.107 where: short stacking energy: -154.235 Base-Backbone interact. energy: -0.001 local terms energy: -145.110429 where: bonds (distance) C4'-P energy: -28.192 bonds (distance) P-C4' energy: -22.555 flat angles C4'-P-C4' energy: -27.695 flat angles P-C4'-P energy: -21.137 tors. eta vs tors. theta energy: -45.532 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: 427 Temperature: 1.100000 Total energy: -455.828155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.828155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.065095 (E_RNA) where: Base-Base interactions energy: -312.783 where: short stacking energy: -140.980 Base-Backbone interact. energy: -0.253 local terms energy: -143.028557 where: bonds (distance) C4'-P energy: -27.612 bonds (distance) P-C4' energy: -29.126 flat angles C4'-P-C4' energy: -27.656 flat angles P-C4'-P energy: -22.170 tors. eta vs tors. theta energy: -36.464 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: 10 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -404.576961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.576961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.612175 (E_RNA) where: Base-Base interactions energy: -276.784 where: short stacking energy: -125.311 Base-Backbone interact. energy: 0.848 local terms energy: -128.675925 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -20.152 flat angles C4'-P-C4' energy: -31.190 flat angles P-C4'-P energy: -18.141 tors. eta vs tors. theta energy: -37.206 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -338.830797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.830797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.000043 (E_RNA) where: Base-Base interactions energy: -226.204 where: short stacking energy: -105.314 Base-Backbone interact. energy: -0.158 local terms energy: -112.637467 where: bonds (distance) C4'-P energy: -26.076 bonds (distance) P-C4' energy: -17.369 flat angles C4'-P-C4' energy: -23.491 flat angles P-C4'-P energy: -18.419 tors. eta vs tors. theta energy: -27.281 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: 5 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -326.179782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.179782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.216729 (E_RNA) where: Base-Base interactions energy: -211.814 where: short stacking energy: -90.612 Base-Backbone interact. energy: -0.905 local terms energy: -113.498092 where: bonds (distance) C4'-P energy: -23.152 bonds (distance) P-C4' energy: -21.611 flat angles C4'-P-C4' energy: -26.255 flat angles P-C4'-P energy: -19.757 tors. eta vs tors. theta energy: -22.722 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: 4 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -318.524704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.524704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.654071 (E_RNA) where: Base-Base interactions energy: -211.759 where: short stacking energy: -96.417 Base-Backbone interact. energy: -0.978 local terms energy: -105.916861 where: bonds (distance) C4'-P energy: -22.111 bonds (distance) P-C4' energy: -13.167 flat angles C4'-P-C4' energy: -26.834 flat angles P-C4'-P energy: -18.561 tors. eta vs tors. theta energy: -25.244 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -276.035363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.035363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.220513 (E_RNA) where: Base-Base interactions energy: -188.649 where: short stacking energy: -79.782 Base-Backbone interact. energy: -1.482 local terms energy: -86.089429 where: bonds (distance) C4'-P energy: -18.216 bonds (distance) P-C4' energy: -19.926 flat angles C4'-P-C4' energy: -22.142 flat angles P-C4'-P energy: -12.394 tors. eta vs tors. theta energy: -13.411 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: 2 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -491.389161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.389161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.504029 (E_RNA) where: Base-Base interactions energy: -331.074 where: short stacking energy: -149.792 Base-Backbone interact. energy: -0.181 local terms energy: -160.248919 where: bonds (distance) C4'-P energy: -31.495 bonds (distance) P-C4' energy: -30.515 flat angles C4'-P-C4' energy: -29.871 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -46.151 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: 8 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -478.377560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.377560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.386365 (E_RNA) where: Base-Base interactions energy: -330.040 where: short stacking energy: -157.032 Base-Backbone interact. energy: -0.945 local terms energy: -147.401358 where: bonds (distance) C4'-P energy: -22.052 bonds (distance) P-C4' energy: -28.665 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -19.952 tors. eta vs tors. theta energy: -45.301 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -478.680160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.680160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.727944 (E_RNA) where: Base-Base interactions energy: -331.941 where: short stacking energy: -149.629 Base-Backbone interact. energy: -0.214 local terms energy: -146.572485 where: bonds (distance) C4'-P energy: -21.511 bonds (distance) P-C4' energy: -29.735 flat angles C4'-P-C4' energy: -31.286 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: -43.711 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: 428 Temperature: 1.050000 Total energy: -460.795436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.795436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.872025 (E_RNA) where: Base-Base interactions energy: -315.124 where: short stacking energy: -140.021 Base-Backbone interact. energy: -0.014 local terms energy: -145.734940 where: bonds (distance) C4'-P energy: -26.941 bonds (distance) P-C4' energy: -27.944 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: -41.014 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: 1 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -460.278732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.278732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.451128 (E_RNA) where: Base-Base interactions energy: -314.588 where: short stacking energy: -149.521 Base-Backbone interact. energy: -0.003 local terms energy: -145.860251 where: bonds (distance) C4'-P energy: -29.172 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -25.511 flat angles P-C4'-P energy: -20.637 tors. eta vs tors. theta energy: -42.513 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: 10 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -414.100011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.100011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.102737 (E_RNA) where: Base-Base interactions energy: -288.780 where: short stacking energy: -127.484 Base-Backbone interact. energy: -0.063 local terms energy: -125.260286 where: bonds (distance) C4'-P energy: -20.416 bonds (distance) P-C4' energy: -26.809 flat angles C4'-P-C4' energy: -24.504 flat angles P-C4'-P energy: -19.982 tors. eta vs tors. theta energy: -33.551 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: 5 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -347.353788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.353788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.748795 (E_RNA) where: Base-Base interactions energy: -236.679 where: short stacking energy: -104.714 Base-Backbone interact. energy: -0.403 local terms energy: -110.666561 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -24.014 flat angles C4'-P-C4' energy: -26.496 flat angles P-C4'-P energy: -12.583 tors. eta vs tors. theta energy: -24.428 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: 6 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -351.612012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.612012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.742982 (E_RNA) where: Base-Base interactions energy: -223.458 where: short stacking energy: -102.053 Base-Backbone interact. energy: -0.226 local terms energy: -128.058758 where: bonds (distance) C4'-P energy: -30.123 bonds (distance) P-C4' energy: -26.939 flat angles C4'-P-C4' energy: -30.111 flat angles P-C4'-P energy: -13.667 tors. eta vs tors. theta energy: -27.220 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -270.811437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.811437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.040295 (E_RNA) where: Base-Base interactions energy: -172.684 where: short stacking energy: -81.730 Base-Backbone interact. energy: -0.632 local terms energy: -97.723966 where: bonds (distance) C4'-P energy: -17.168 bonds (distance) P-C4' energy: -24.490 flat angles C4'-P-C4' energy: -23.158 flat angles P-C4'-P energy: -17.962 tors. eta vs tors. theta energy: -14.946 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -305.989751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.989751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.250399 (E_RNA) where: Base-Base interactions energy: -201.574 where: short stacking energy: -89.367 Base-Backbone interact. energy: -1.095 local terms energy: -103.581867 where: bonds (distance) C4'-P energy: -19.122 bonds (distance) P-C4' energy: -27.301 flat angles C4'-P-C4' energy: -20.416 flat angles P-C4'-P energy: -13.139 tors. eta vs tors. theta energy: -23.603 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: 2 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -488.880864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.880864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.886578 (E_RNA) where: Base-Base interactions energy: -337.769 where: short stacking energy: -158.272 Base-Backbone interact. energy: -0.022 local terms energy: -151.094958 where: bonds (distance) C4'-P energy: -26.709 bonds (distance) P-C4' energy: -26.458 flat angles C4'-P-C4' energy: -29.430 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -45.889 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: 429 Temperature: 0.950000 Total energy: -480.376033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.376033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.400046 (E_RNA) where: Base-Base interactions energy: -329.848 where: short stacking energy: -152.141 Base-Backbone interact. energy: -0.088 local terms energy: -150.464018 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -27.926 flat angles C4'-P-C4' energy: -29.107 flat angles P-C4'-P energy: -23.627 tors. eta vs tors. theta energy: -45.354 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: 3 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -472.927218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.927218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.032412 (E_RNA) where: Base-Base interactions energy: -326.431 where: short stacking energy: -149.181 Base-Backbone interact. energy: -0.426 local terms energy: -146.175343 where: bonds (distance) C4'-P energy: -25.550 bonds (distance) P-C4' energy: -26.826 flat angles C4'-P-C4' energy: -28.125 flat angles P-C4'-P energy: -22.144 tors. eta vs tors. theta energy: -43.530 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -463.582597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.582597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.622012 (E_RNA) where: Base-Base interactions energy: -312.697 where: short stacking energy: -133.797 Base-Backbone interact. energy: -0.452 local terms energy: -150.472290 where: bonds (distance) C4'-P energy: -27.418 bonds (distance) P-C4' energy: -27.422 flat angles C4'-P-C4' energy: -30.012 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -43.526 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: 429 Temperature: 1.100000 Total energy: -464.789526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.789526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.894699 (E_RNA) where: Base-Base interactions energy: -318.154 where: short stacking energy: -148.394 Base-Backbone interact. energy: -0.594 local terms energy: -146.145971 where: bonds (distance) C4'-P energy: -22.866 bonds (distance) P-C4' energy: -27.353 flat angles C4'-P-C4' energy: -27.027 flat angles P-C4'-P energy: -25.082 tors. eta vs tors. theta energy: -43.818 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: 429 Temperature: 1.150000 Total energy: -414.878464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.878464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.023508 (E_RNA) where: Base-Base interactions energy: -283.537 where: short stacking energy: -127.739 Base-Backbone interact. energy: -0.181 local terms energy: -131.306128 where: bonds (distance) C4'-P energy: -29.110 bonds (distance) P-C4' energy: -24.994 flat angles C4'-P-C4' energy: -25.576 flat angles P-C4'-P energy: -15.658 tors. eta vs tors. theta energy: -35.968 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: 5 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -339.058307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.058307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.187819 (E_RNA) where: Base-Base interactions energy: -224.306 where: short stacking energy: -98.069 Base-Backbone interact. energy: -0.675 local terms energy: -114.206957 where: bonds (distance) C4'-P energy: -24.179 bonds (distance) P-C4' energy: -26.556 flat angles C4'-P-C4' energy: -27.112 flat angles P-C4'-P energy: -12.314 tors. eta vs tors. theta energy: -24.045 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: 6 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -385.386101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.386101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.458939 (E_RNA) where: Base-Base interactions energy: -263.719 where: short stacking energy: -118.991 Base-Backbone interact. energy: -0.246 local terms energy: -121.493875 where: bonds (distance) C4'-P energy: -22.147 bonds (distance) P-C4' energy: -23.604 flat angles C4'-P-C4' energy: -25.716 flat angles P-C4'-P energy: -16.608 tors. eta vs tors. theta energy: -33.418 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: 9 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -288.646982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.646982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.686546 (E_RNA) where: Base-Base interactions energy: -184.795 where: short stacking energy: -80.488 Base-Backbone interact. energy: -1.027 local terms energy: -102.865008 where: bonds (distance) C4'-P energy: -25.214 bonds (distance) P-C4' energy: -23.651 flat angles C4'-P-C4' energy: -22.954 flat angles P-C4'-P energy: -14.472 tors. eta vs tors. theta energy: -16.573 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -288.185585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.185585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.232237 (E_RNA) where: Base-Base interactions energy: -185.489 where: short stacking energy: -88.824 Base-Backbone interact. energy: -0.268 local terms energy: -102.475715 where: bonds (distance) C4'-P energy: -14.233 bonds (distance) P-C4' energy: -20.203 flat angles C4'-P-C4' energy: -27.491 flat angles P-C4'-P energy: -15.758 tors. eta vs tors. theta energy: -24.791 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -492.089057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.089057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.203785 (E_RNA) where: Base-Base interactions energy: -332.845 where: short stacking energy: -153.217 Base-Backbone interact. energy: -0.623 local terms energy: -158.735394 where: bonds (distance) C4'-P energy: -29.644 bonds (distance) P-C4' energy: -27.403 flat angles C4'-P-C4' energy: -33.854 flat angles P-C4'-P energy: -22.400 tors. eta vs tors. theta energy: -45.436 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: 8 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -477.495370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.495370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.633475 (E_RNA) where: Base-Base interactions energy: -340.748 where: short stacking energy: -155.604 Base-Backbone interact. energy: -0.067 local terms energy: -136.818627 where: bonds (distance) C4'-P energy: -22.958 bonds (distance) P-C4' energy: -25.980 flat angles C4'-P-C4' energy: -27.673 flat angles P-C4'-P energy: -13.448 tors. eta vs tors. theta energy: -46.760 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: 1 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -465.227232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.227232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.528037 (E_RNA) where: Base-Base interactions energy: -312.555 where: short stacking energy: -150.628 Base-Backbone interact. energy: -0.678 local terms energy: -152.294694 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -29.649 flat angles C4'-P-C4' energy: -31.285 flat angles P-C4'-P energy: -22.059 tors. eta vs tors. theta energy: -41.625 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: 3 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -456.918985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.918985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.050291 (E_RNA) where: Base-Base interactions energy: -317.624 where: short stacking energy: -142.248 Base-Backbone interact. energy: -0.148 local terms energy: -139.278290 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -26.446 flat angles C4'-P-C4' energy: -24.939 flat angles P-C4'-P energy: -20.514 tors. eta vs tors. theta energy: -43.090 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -444.555958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.555958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.671340 (E_RNA) where: Base-Base interactions energy: -308.675 where: short stacking energy: -137.429 Base-Backbone interact. energy: 1.316 local terms energy: -137.312371 where: bonds (distance) C4'-P energy: -30.247 bonds (distance) P-C4' energy: -19.799 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -16.937 tors. eta vs tors. theta energy: -39.314 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -431.332173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.332173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.483723 (E_RNA) where: Base-Base interactions energy: -294.629 where: short stacking energy: -138.807 Base-Backbone interact. energy: -0.446 local terms energy: -136.408183 where: bonds (distance) C4'-P energy: -29.326 bonds (distance) P-C4' energy: -18.703 flat angles C4'-P-C4' energy: -28.104 flat angles P-C4'-P energy: -17.802 tors. eta vs tors. theta energy: -42.473 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: 7, replica: 6 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -383.566296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.566296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.795551 (E_RNA) where: Base-Base interactions energy: -255.544 where: short stacking energy: -119.871 Base-Backbone interact. energy: 0.085 local terms energy: -128.336897 where: bonds (distance) C4'-P energy: -24.681 bonds (distance) P-C4' energy: -25.898 flat angles C4'-P-C4' energy: -22.184 flat angles P-C4'-P energy: -19.461 tors. eta vs tors. theta energy: -36.113 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: 8, replica: 5 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -325.849727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.849727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.998983 (E_RNA) where: Base-Base interactions energy: -225.820 where: short stacking energy: -96.494 Base-Backbone interact. energy: -0.652 local terms energy: -99.526496 where: bonds (distance) C4'-P energy: -23.277 bonds (distance) P-C4' energy: -18.665 flat angles C4'-P-C4' energy: -18.953 flat angles P-C4'-P energy: -11.401 tors. eta vs tors. theta energy: -27.231 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: 9 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -290.261564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.261564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.323567 (E_RNA) where: Base-Base interactions energy: -199.096 where: short stacking energy: -84.896 Base-Backbone interact. energy: -1.106 local terms energy: -90.121471 where: bonds (distance) C4'-P energy: -18.247 bonds (distance) P-C4' energy: -23.478 flat angles C4'-P-C4' energy: -19.886 flat angles P-C4'-P energy: -16.190 tors. eta vs tors. theta energy: -12.320 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: 4 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -271.406100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.406100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.450092 (E_RNA) where: Base-Base interactions energy: -168.694 where: short stacking energy: -71.075 Base-Backbone interact. energy: -0.069 local terms energy: -102.687574 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -24.061 flat angles C4'-P-C4' energy: -26.634 flat angles P-C4'-P energy: -15.153 tors. eta vs tors. theta energy: -14.004 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -494.897639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.897639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.013258 (E_RNA) where: Base-Base interactions energy: -335.206 where: short stacking energy: -157.765 Base-Backbone interact. energy: -0.044 local terms energy: -159.762932 where: bonds (distance) C4'-P energy: -28.461 bonds (distance) P-C4' energy: -30.364 flat angles C4'-P-C4' energy: -32.691 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: -48.128 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: 431 Temperature: 0.950000 Total energy: -476.131338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.131338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.131338 (E_RNA) where: Base-Base interactions energy: -315.425 where: short stacking energy: -140.694 Base-Backbone interact. energy: -0.630 local terms energy: -160.076073 where: bonds (distance) C4'-P energy: -29.163 bonds (distance) P-C4' energy: -33.385 flat angles C4'-P-C4' energy: -31.310 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -43.036 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: 3, replica: 8 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -477.887592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.887592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.905729 (E_RNA) where: Base-Base interactions energy: -320.260 where: short stacking energy: -149.279 Base-Backbone interact. energy: -0.105 local terms energy: -157.540898 where: bonds (distance) C4'-P energy: -28.175 bonds (distance) P-C4' energy: -29.522 flat angles C4'-P-C4' energy: -30.674 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: -46.264 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -476.013786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.013786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.016976 (E_RNA) where: Base-Base interactions energy: -315.156 where: short stacking energy: -151.579 Base-Backbone interact. energy: -0.024 local terms energy: -160.837211 where: bonds (distance) C4'-P energy: -31.739 bonds (distance) P-C4' energy: -28.227 flat angles C4'-P-C4' energy: -32.323 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -46.249 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -426.886534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.886534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.956911 (E_RNA) where: Base-Base interactions energy: -285.257 where: short stacking energy: -133.419 Base-Backbone interact. energy: 0.591 local terms energy: -142.291043 where: bonds (distance) C4'-P energy: -29.603 bonds (distance) P-C4' energy: -25.654 flat angles C4'-P-C4' energy: -32.051 flat angles P-C4'-P energy: -16.488 tors. eta vs tors. theta energy: -38.495 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: 10 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -455.150934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.150934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.277358 (E_RNA) where: Base-Base interactions energy: -317.145 where: short stacking energy: -140.973 Base-Backbone interact. energy: 0.285 local terms energy: -138.417590 where: bonds (distance) C4'-P energy: -25.040 bonds (distance) P-C4' energy: -23.121 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -18.597 tors. eta vs tors. theta energy: -40.449 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: 6 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -395.065882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.065882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.065882 (E_RNA) where: Base-Base interactions energy: -266.426 where: short stacking energy: -122.048 Base-Backbone interact. energy: -0.205 local terms energy: -128.434755 where: bonds (distance) C4'-P energy: -30.753 bonds (distance) P-C4' energy: -19.394 flat angles C4'-P-C4' energy: -28.819 flat angles P-C4'-P energy: -17.119 tors. eta vs tors. theta energy: -32.351 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -337.416806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.416806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.525502 (E_RNA) where: Base-Base interactions energy: -222.415 where: short stacking energy: -97.892 Base-Backbone interact. energy: -1.595 local terms energy: -113.515380 where: bonds (distance) C4'-P energy: -23.377 bonds (distance) P-C4' energy: -20.332 flat angles C4'-P-C4' energy: -25.649 flat angles P-C4'-P energy: -17.859 tors. eta vs tors. theta energy: -26.298 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: 9 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -293.958860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.958860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.104875 (E_RNA) where: Base-Base interactions energy: -190.981 where: short stacking energy: -89.194 Base-Backbone interact. energy: -0.954 local terms energy: -102.169959 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -19.113 flat angles C4'-P-C4' energy: -27.499 flat angles P-C4'-P energy: -15.773 tors. eta vs tors. theta energy: -14.732 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: 4 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -288.306953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.306953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.347715 (E_RNA) where: Base-Base interactions energy: -186.575 where: short stacking energy: -85.022 Base-Backbone interact. energy: -1.044 local terms energy: -100.728887 where: bonds (distance) C4'-P energy: -17.801 bonds (distance) P-C4' energy: -24.591 flat angles C4'-P-C4' energy: -24.050 flat angles P-C4'-P energy: -19.287 tors. eta vs tors. theta energy: -14.999 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -495.518344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.518344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.644440 (E_RNA) where: Base-Base interactions energy: -338.094 where: short stacking energy: -150.932 Base-Backbone interact. energy: -0.299 local terms energy: -157.251189 where: bonds (distance) C4'-P energy: -30.338 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -30.903 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -47.617 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: 2 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -490.294652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.294652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.320754 (E_RNA) where: Base-Base interactions energy: -336.963 where: short stacking energy: -157.198 Base-Backbone interact. energy: -0.126 local terms energy: -153.231994 where: bonds (distance) C4'-P energy: -26.685 bonds (distance) P-C4' energy: -26.624 flat angles C4'-P-C4' energy: -31.335 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -46.494 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: 432 Temperature: 1.000000 Total energy: -463.218733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.218733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.241649 (E_RNA) where: Base-Base interactions energy: -323.626 where: short stacking energy: -139.353 Base-Backbone interact. energy: -0.523 local terms energy: -139.092640 where: bonds (distance) C4'-P energy: -23.770 bonds (distance) P-C4' energy: -26.637 flat angles C4'-P-C4' energy: -29.792 flat angles P-C4'-P energy: -19.659 tors. eta vs tors. theta energy: -39.235 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -473.882772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.882772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.887463 (E_RNA) where: Base-Base interactions energy: -327.920 where: short stacking energy: -148.044 Base-Backbone interact. energy: -0.006 local terms energy: -145.961384 where: bonds (distance) C4'-P energy: -23.860 bonds (distance) P-C4' energy: -25.425 flat angles C4'-P-C4' energy: -29.896 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -44.092 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -421.959924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.959924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.039088 (E_RNA) where: Base-Base interactions energy: -288.218 where: short stacking energy: -130.922 Base-Backbone interact. energy: -0.291 local terms energy: -133.530059 where: bonds (distance) C4'-P energy: -20.267 bonds (distance) P-C4' energy: -28.037 flat angles C4'-P-C4' energy: -26.316 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -38.069 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -419.752461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.752461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.973429 (E_RNA) where: Base-Base interactions energy: -284.175 where: short stacking energy: -131.441 Base-Backbone interact. energy: -0.144 local terms energy: -135.654258 where: bonds (distance) C4'-P energy: -17.389 bonds (distance) P-C4' energy: -30.060 flat angles C4'-P-C4' energy: -29.622 flat angles P-C4'-P energy: -16.689 tors. eta vs tors. theta energy: -41.894 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: 6 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -342.535083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.535083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.660582 (E_RNA) where: Base-Base interactions energy: -229.032 where: short stacking energy: -97.402 Base-Backbone interact. energy: -1.833 local terms energy: -111.795984 where: bonds (distance) C4'-P energy: -23.313 bonds (distance) P-C4' energy: -26.440 flat angles C4'-P-C4' energy: -23.376 flat angles P-C4'-P energy: -19.258 tors. eta vs tors. theta energy: -19.409 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: 5 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -327.233945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.233945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.382928 (E_RNA) where: Base-Base interactions energy: -225.170 where: short stacking energy: -99.275 Base-Backbone interact. energy: -0.643 local terms energy: -101.570607 where: bonds (distance) C4'-P energy: -15.146 bonds (distance) P-C4' energy: -27.902 flat angles C4'-P-C4' energy: -24.197 flat angles P-C4'-P energy: -15.108 tors. eta vs tors. theta energy: -19.217 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: 432 Temperature: 1.300000 Total energy: -286.555370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.555370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.774595 (E_RNA) where: Base-Base interactions energy: -183.212 where: short stacking energy: -95.314 Base-Backbone interact. energy: -0.276 local terms energy: -103.286753 where: bonds (distance) C4'-P energy: -20.177 bonds (distance) P-C4' energy: -20.964 flat angles C4'-P-C4' energy: -26.427 flat angles P-C4'-P energy: -13.231 tors. eta vs tors. theta energy: -22.488 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: 10, replica: 9 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -273.673779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.673779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.016974 (E_RNA) where: Base-Base interactions energy: -176.836 where: short stacking energy: -83.842 Base-Backbone interact. energy: -0.142 local terms energy: -97.039116 where: bonds (distance) C4'-P energy: -20.074 bonds (distance) P-C4' energy: -22.980 flat angles C4'-P-C4' energy: -21.907 flat angles P-C4'-P energy: -14.385 tors. eta vs tors. theta energy: -17.694 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -489.796441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.796441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.863358 (E_RNA) where: Base-Base interactions energy: -336.370 where: short stacking energy: -155.314 Base-Backbone interact. energy: -0.264 local terms energy: -153.228912 where: bonds (distance) C4'-P energy: -30.291 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -30.330 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -41.891 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: 2 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -483.080442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.080442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.101545 (E_RNA) where: Base-Base interactions energy: -331.342 where: short stacking energy: -148.524 Base-Backbone interact. energy: -0.359 local terms energy: -151.399640 where: bonds (distance) C4'-P energy: -28.721 bonds (distance) P-C4' energy: -23.337 flat angles C4'-P-C4' energy: -33.338 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -43.315 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: 433 Temperature: 1.000000 Total energy: -466.787958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.787958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.787958 (E_RNA) where: Base-Base interactions energy: -317.561 where: short stacking energy: -141.838 Base-Backbone interact. energy: 0.034 local terms energy: -149.261017 where: bonds (distance) C4'-P energy: -26.945 bonds (distance) P-C4' energy: -29.909 flat angles C4'-P-C4' energy: -27.868 flat angles P-C4'-P energy: -21.238 tors. eta vs tors. theta energy: -43.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -459.397873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.397873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.533610 (E_RNA) where: Base-Base interactions energy: -323.399 where: short stacking energy: -155.148 Base-Backbone interact. energy: -0.480 local terms energy: -135.654509 where: bonds (distance) C4'-P energy: -22.834 bonds (distance) P-C4' energy: -22.234 flat angles C4'-P-C4' energy: -30.177 flat angles P-C4'-P energy: -15.771 tors. eta vs tors. theta energy: -44.638 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -453.046336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.046336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.046336 (E_RNA) where: Base-Base interactions energy: -318.613 where: short stacking energy: -136.330 Base-Backbone interact. energy: -0.052 local terms energy: -134.381553 where: bonds (distance) C4'-P energy: -22.966 bonds (distance) P-C4' energy: -27.212 flat angles C4'-P-C4' energy: -26.381 flat angles P-C4'-P energy: -14.556 tors. eta vs tors. theta energy: -43.267 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -417.409356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.409356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.450388 (E_RNA) where: Base-Base interactions energy: -291.163 where: short stacking energy: -132.014 Base-Backbone interact. energy: -0.024 local terms energy: -126.263855 where: bonds (distance) C4'-P energy: -20.066 bonds (distance) P-C4' energy: -25.733 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -17.904 tors. eta vs tors. theta energy: -32.458 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -354.886164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.886164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.905784 (E_RNA) where: Base-Base interactions energy: -237.108 where: short stacking energy: -110.583 Base-Backbone interact. energy: -0.481 local terms energy: -117.316584 where: bonds (distance) C4'-P energy: -12.624 bonds (distance) P-C4' energy: -26.403 flat angles C4'-P-C4' energy: -26.301 flat angles P-C4'-P energy: -18.276 tors. eta vs tors. theta energy: -33.712 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: 433 Temperature: 1.250000 Total energy: -326.418491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.418491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.487046 (E_RNA) where: Base-Base interactions energy: -214.053 where: short stacking energy: -101.413 Base-Backbone interact. energy: -0.862 local terms energy: -111.571373 where: bonds (distance) C4'-P energy: -21.501 bonds (distance) P-C4' energy: -26.836 flat angles C4'-P-C4' energy: -25.854 flat angles P-C4'-P energy: -16.936 tors. eta vs tors. theta energy: -20.444 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -291.992507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.992507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.044622 (E_RNA) where: Base-Base interactions energy: -190.217 where: short stacking energy: -88.843 Base-Backbone interact. energy: 0.094 local terms energy: -101.921671 where: bonds (distance) C4'-P energy: -15.387 bonds (distance) P-C4' energy: -22.740 flat angles C4'-P-C4' energy: -24.219 flat angles P-C4'-P energy: -16.347 tors. eta vs tors. theta energy: -23.229 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -272.931300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.931300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.108402 (E_RNA) where: Base-Base interactions energy: -168.885 where: short stacking energy: -79.118 Base-Backbone interact. energy: -0.030 local terms energy: -104.193651 where: bonds (distance) C4'-P energy: -19.470 bonds (distance) P-C4' energy: -31.246 flat angles C4'-P-C4' energy: -22.093 flat angles P-C4'-P energy: -17.845 tors. eta vs tors. theta energy: -13.540 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -491.351042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.351042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.351042 (E_RNA) where: Base-Base interactions energy: -332.703 where: short stacking energy: -152.637 Base-Backbone interact. energy: -0.015 local terms energy: -158.633099 where: bonds (distance) C4'-P energy: -25.893 bonds (distance) P-C4' energy: -29.912 flat angles C4'-P-C4' energy: -33.536 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -46.777 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: 2, replica: 2 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -487.592349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.592349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.665306 (E_RNA) where: Base-Base interactions energy: -339.167 where: short stacking energy: -153.779 Base-Backbone interact. energy: -0.001 local terms energy: -148.496995 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -22.856 flat angles C4'-P-C4' energy: -27.908 flat angles P-C4'-P energy: -24.322 tors. eta vs tors. theta energy: -45.774 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: 434 Temperature: 1.000000 Total energy: -465.861980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.861980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.880259 (E_RNA) where: Base-Base interactions energy: -307.700 where: short stacking energy: -149.222 Base-Backbone interact. energy: -0.032 local terms energy: -158.148587 where: bonds (distance) C4'-P energy: -24.134 bonds (distance) P-C4' energy: -30.378 flat angles C4'-P-C4' energy: -32.593 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: -47.735 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -472.113216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.113216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.233053 (E_RNA) where: Base-Base interactions energy: -325.159 where: short stacking energy: -147.097 Base-Backbone interact. energy: -0.068 local terms energy: -147.006309 where: bonds (distance) C4'-P energy: -24.945 bonds (distance) P-C4' energy: -23.249 flat angles C4'-P-C4' energy: -31.717 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: -44.881 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: 434 Temperature: 1.100000 Total energy: -453.886348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.886348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.118217 (E_RNA) where: Base-Base interactions energy: -307.838 where: short stacking energy: -136.142 Base-Backbone interact. energy: -0.664 local terms energy: -145.616344 where: bonds (distance) C4'-P energy: -21.677 bonds (distance) P-C4' energy: -26.698 flat angles C4'-P-C4' energy: -31.346 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -44.225 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -433.371869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.371869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.587235 (E_RNA) where: Base-Base interactions energy: -304.134 where: short stacking energy: -141.929 Base-Backbone interact. energy: -0.101 local terms energy: -129.351790 where: bonds (distance) C4'-P energy: -21.811 bonds (distance) P-C4' energy: -23.281 flat angles C4'-P-C4' energy: -20.572 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -40.942 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: 5 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -345.755161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.755161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.755161 (E_RNA) where: Base-Base interactions energy: -231.988 where: short stacking energy: -96.218 Base-Backbone interact. energy: -1.132 local terms energy: -112.635752 where: bonds (distance) C4'-P energy: -21.337 bonds (distance) P-C4' energy: -26.896 flat angles C4'-P-C4' energy: -23.851 flat angles P-C4'-P energy: -15.697 tors. eta vs tors. theta energy: -24.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -320.618250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.618250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.713608 (E_RNA) where: Base-Base interactions energy: -208.036 where: short stacking energy: -97.794 Base-Backbone interact. energy: -0.541 local terms energy: -112.136428 where: bonds (distance) C4'-P energy: -26.473 bonds (distance) P-C4' energy: -19.864 flat angles C4'-P-C4' energy: -20.970 flat angles P-C4'-P energy: -16.075 tors. eta vs tors. theta energy: -28.754 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -267.707972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.707972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.815081 (E_RNA) where: Base-Base interactions energy: -169.343 where: short stacking energy: -74.764 Base-Backbone interact. energy: -0.142 local terms energy: -98.329691 where: bonds (distance) C4'-P energy: -16.586 bonds (distance) P-C4' energy: -29.682 flat angles C4'-P-C4' energy: -21.499 flat angles P-C4'-P energy: -15.602 tors. eta vs tors. theta energy: -14.961 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: 9 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -298.094856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.094856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.339256 (E_RNA) where: Base-Base interactions energy: -201.868 where: short stacking energy: -90.933 Base-Backbone interact. energy: -0.058 local terms energy: -96.413358 where: bonds (distance) C4'-P energy: -26.725 bonds (distance) P-C4' energy: -29.468 flat angles C4'-P-C4' energy: -16.331 flat angles P-C4'-P energy: -7.384 tors. eta vs tors. theta energy: -16.505 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -483.422489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.422489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.426277 (E_RNA) where: Base-Base interactions energy: -333.561 where: short stacking energy: -148.264 Base-Backbone interact. energy: -0.396 local terms energy: -149.469175 where: bonds (distance) C4'-P energy: -27.839 bonds (distance) P-C4' energy: -24.077 flat angles C4'-P-C4' energy: -31.568 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -43.404 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -466.390352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.390352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.493148 (E_RNA) where: Base-Base interactions energy: -314.401 where: short stacking energy: -136.758 Base-Backbone interact. energy: -0.709 local terms energy: -151.383056 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -29.510 flat angles C4'-P-C4' energy: -33.328 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -42.546 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: 7 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -474.424700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.424700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.537000 (E_RNA) where: Base-Base interactions energy: -332.790 where: short stacking energy: -153.694 Base-Backbone interact. energy: -0.062 local terms energy: -141.684140 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -24.392 flat angles C4'-P-C4' energy: -28.811 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -43.155 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -462.210079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.210079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.219660 (E_RNA) where: Base-Base interactions energy: -319.311 where: short stacking energy: -141.866 Base-Backbone interact. energy: 2.004 local terms energy: -144.912532 where: bonds (distance) C4'-P energy: -22.999 bonds (distance) P-C4' energy: -28.479 flat angles C4'-P-C4' energy: -29.573 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -43.034 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -462.307689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.307689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.551924 (E_RNA) where: Base-Base interactions energy: -324.499 where: short stacking energy: -150.995 Base-Backbone interact. energy: 2.181 local terms energy: -140.233508 where: bonds (distance) C4'-P energy: -25.948 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -19.891 tors. eta vs tors. theta energy: -40.313 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: 8 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -428.376256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.376256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.473171 (E_RNA) where: Base-Base interactions energy: -288.487 where: short stacking energy: -134.004 Base-Backbone interact. energy: -0.028 local terms energy: -139.957759 where: bonds (distance) C4'-P energy: -27.455 bonds (distance) P-C4' energy: -28.673 flat angles C4'-P-C4' energy: -24.798 flat angles P-C4'-P energy: -20.491 tors. eta vs tors. theta energy: -38.541 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: 5 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -362.013143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.013143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.097095 (E_RNA) where: Base-Base interactions energy: -244.205 where: short stacking energy: -111.151 Base-Backbone interact. energy: -0.237 local terms energy: -117.654714 where: bonds (distance) C4'-P energy: -24.900 bonds (distance) P-C4' energy: -23.922 flat angles C4'-P-C4' energy: -28.701 flat angles P-C4'-P energy: -12.191 tors. eta vs tors. theta energy: -27.940 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -333.078970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.078970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.088751 (E_RNA) where: Base-Base interactions energy: -214.349 where: short stacking energy: -101.329 Base-Backbone interact. energy: -0.185 local terms energy: -118.555359 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -22.780 flat angles C4'-P-C4' energy: -27.058 flat angles P-C4'-P energy: -18.302 tors. eta vs tors. theta energy: -25.082 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -285.020463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.020463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.107904 (E_RNA) where: Base-Base interactions energy: -182.045 where: short stacking energy: -88.664 Base-Backbone interact. energy: -0.524 local terms energy: -102.538736 where: bonds (distance) C4'-P energy: -22.105 bonds (distance) P-C4' energy: -14.919 flat angles C4'-P-C4' energy: -20.929 flat angles P-C4'-P energy: -19.022 tors. eta vs tors. theta energy: -25.563 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: 9 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -282.571524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.571524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.927764 (E_RNA) where: Base-Base interactions energy: -189.062 where: short stacking energy: -83.471 Base-Backbone interact. energy: 0.252 local terms energy: -94.117818 where: bonds (distance) C4'-P energy: -18.085 bonds (distance) P-C4' energy: -20.059 flat angles C4'-P-C4' energy: -21.961 flat angles P-C4'-P energy: -14.545 tors. eta vs tors. theta energy: -19.467 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: 2 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -480.660380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.660380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.691296 (E_RNA) where: Base-Base interactions energy: -327.326 where: short stacking energy: -157.624 Base-Backbone interact. energy: -0.038 local terms energy: -153.327239 where: bonds (distance) C4'-P energy: -28.975 bonds (distance) P-C4' energy: -27.524 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -20.092 tors. eta vs tors. theta energy: -47.021 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: 436 Temperature: 0.950000 Total energy: -477.498048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.498048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.531970 (E_RNA) where: Base-Base interactions energy: -328.255 where: short stacking energy: -142.356 Base-Backbone interact. energy: -0.613 local terms energy: -148.664004 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -32.912 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: -44.692 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: 436 Temperature: 1.000000 Total energy: -473.758393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.758393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.815331 (E_RNA) where: Base-Base interactions energy: -335.708 where: short stacking energy: -154.847 Base-Backbone interact. energy: 2.006 local terms energy: -140.112639 where: bonds (distance) C4'-P energy: -22.381 bonds (distance) P-C4' energy: -25.772 flat angles C4'-P-C4' energy: -29.627 flat angles P-C4'-P energy: -17.511 tors. eta vs tors. theta energy: -44.822 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: 436 Temperature: 1.050000 Total energy: -452.064771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.064771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.575372 (E_RNA) where: Base-Base interactions energy: -308.054 where: short stacking energy: -142.154 Base-Backbone interact. energy: -0.034 local terms energy: -144.486486 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -31.278 flat angles C4'-P-C4' energy: -26.574 flat angles P-C4'-P energy: -18.234 tors. eta vs tors. theta energy: -45.346 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: 5, replica: 10 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -461.208148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.208148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.305886 (E_RNA) where: Base-Base interactions energy: -320.218 where: short stacking energy: -148.471 Base-Backbone interact. energy: -1.020 local terms energy: -140.067284 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -27.155 flat angles C4'-P-C4' energy: -26.448 flat angles P-C4'-P energy: -19.142 tors. eta vs tors. theta energy: -43.134 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: 8 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -397.410987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.410987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.413746 (E_RNA) where: Base-Base interactions energy: -266.203 where: short stacking energy: -115.754 Base-Backbone interact. energy: -0.536 local terms energy: -130.675037 where: bonds (distance) C4'-P energy: -25.880 bonds (distance) P-C4' energy: -27.152 flat angles C4'-P-C4' energy: -27.187 flat angles P-C4'-P energy: -12.437 tors. eta vs tors. theta energy: -38.019 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: 7, replica: 5 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -383.307880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.307880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.395158 (E_RNA) where: Base-Base interactions energy: -260.693 where: short stacking energy: -119.446 Base-Backbone interact. energy: -0.216 local terms energy: -122.485791 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -27.406 flat angles C4'-P-C4' energy: -22.483 flat angles P-C4'-P energy: -17.772 tors. eta vs tors. theta energy: -30.573 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -363.792349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.792349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.956885 (E_RNA) where: Base-Base interactions energy: -249.094 where: short stacking energy: -114.722 Base-Backbone interact. energy: -0.527 local terms energy: -114.335324 where: bonds (distance) C4'-P energy: -22.313 bonds (distance) P-C4' energy: -19.806 flat angles C4'-P-C4' energy: -28.264 flat angles P-C4'-P energy: -14.213 tors. eta vs tors. theta energy: -29.740 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: 9 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -289.194456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.194456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.473298 (E_RNA) where: Base-Base interactions energy: -193.139 where: short stacking energy: -102.078 Base-Backbone interact. energy: -0.197 local terms energy: -96.137231 where: bonds (distance) C4'-P energy: -11.855 bonds (distance) P-C4' energy: -21.814 flat angles C4'-P-C4' energy: -25.377 flat angles P-C4'-P energy: -15.372 tors. eta vs tors. theta energy: -21.718 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: 10, replica: 4 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -262.180941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.180941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.632601 (E_RNA) where: Base-Base interactions energy: -164.091 where: short stacking energy: -70.655 Base-Backbone interact. energy: -0.580 local terms energy: -97.961545 where: bonds (distance) C4'-P energy: -22.953 bonds (distance) P-C4' energy: -26.602 flat angles C4'-P-C4' energy: -19.812 flat angles P-C4'-P energy: -18.152 tors. eta vs tors. theta energy: -10.442 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: 2 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -483.017316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.017316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.056278 (E_RNA) where: Base-Base interactions energy: -326.980 where: short stacking energy: -145.452 Base-Backbone interact. energy: -0.095 local terms energy: -155.980539 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -31.913 flat angles C4'-P-C4' energy: -32.463 flat angles P-C4'-P energy: -25.340 tors. eta vs tors. theta energy: -41.833 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -475.800948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.800948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.919625 (E_RNA) where: Base-Base interactions energy: -319.107 where: short stacking energy: -148.107 Base-Backbone interact. energy: -1.203 local terms energy: -155.609522 where: bonds (distance) C4'-P energy: -28.452 bonds (distance) P-C4' energy: -27.227 flat angles C4'-P-C4' energy: -32.418 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -47.798 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: 1 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -480.531862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.531862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.531862 (E_RNA) where: Base-Base interactions energy: -335.770 where: short stacking energy: -156.598 Base-Backbone interact. energy: -0.094 local terms energy: -144.667428 where: bonds (distance) C4'-P energy: -18.864 bonds (distance) P-C4' energy: -30.470 flat angles C4'-P-C4' energy: -28.209 flat angles P-C4'-P energy: -22.612 tors. eta vs tors. theta energy: -44.512 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -462.238090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.238090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.238936 (E_RNA) where: Base-Base interactions energy: -312.379 where: short stacking energy: -148.625 Base-Backbone interact. energy: -0.003 local terms energy: -149.856551 where: bonds (distance) C4'-P energy: -25.691 bonds (distance) P-C4' energy: -27.999 flat angles C4'-P-C4' energy: -29.787 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -43.619 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: 10 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -454.633578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.633578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.750156 (E_RNA) where: Base-Base interactions energy: -314.109 where: short stacking energy: -145.143 Base-Backbone interact. energy: -0.259 local terms energy: -140.382983 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -20.733 flat angles C4'-P-C4' energy: -34.067 flat angles P-C4'-P energy: -19.596 tors. eta vs tors. theta energy: -40.969 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: 5 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -390.929452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.929452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.009850 (E_RNA) where: Base-Base interactions energy: -275.184 where: short stacking energy: -130.690 Base-Backbone interact. energy: -0.898 local terms energy: -114.927875 where: bonds (distance) C4'-P energy: -18.814 bonds (distance) P-C4' energy: -20.628 flat angles C4'-P-C4' energy: -23.495 flat angles P-C4'-P energy: -19.742 tors. eta vs tors. theta energy: -32.249 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: 437 Temperature: 1.200000 Total energy: -395.996671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.996671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.035835 (E_RNA) where: Base-Base interactions energy: -279.982 where: short stacking energy: -127.604 Base-Backbone interact. energy: -0.220 local terms energy: -115.833524 where: bonds (distance) C4'-P energy: -18.582 bonds (distance) P-C4' energy: -20.936 flat angles C4'-P-C4' energy: -26.933 flat angles P-C4'-P energy: -16.778 tors. eta vs tors. theta energy: -32.605 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: 9 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -322.939267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.939267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.271533 (E_RNA) where: Base-Base interactions energy: -222.704 where: short stacking energy: -105.040 Base-Backbone interact. energy: -0.264 local terms energy: -100.304068 where: bonds (distance) C4'-P energy: -21.339 bonds (distance) P-C4' energy: -21.027 flat angles C4'-P-C4' energy: -18.769 flat angles P-C4'-P energy: -14.342 tors. eta vs tors. theta energy: -24.826 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: 9, replica: 6 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -337.040741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.040741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.170638 (E_RNA) where: Base-Base interactions energy: -230.707 where: short stacking energy: -107.645 Base-Backbone interact. energy: -0.963 local terms energy: -105.501423 where: bonds (distance) C4'-P energy: -16.089 bonds (distance) P-C4' energy: -20.121 flat angles C4'-P-C4' energy: -21.877 flat angles P-C4'-P energy: -19.519 tors. eta vs tors. theta energy: -27.895 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -304.994284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.994284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.076932 (E_RNA) where: Base-Base interactions energy: -214.655 where: short stacking energy: -97.707 Base-Backbone interact. energy: -0.350 local terms energy: -90.071989 where: bonds (distance) C4'-P energy: -16.077 bonds (distance) P-C4' energy: -10.754 flat angles C4'-P-C4' energy: -27.897 flat angles P-C4'-P energy: -13.826 tors. eta vs tors. theta energy: -21.518 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: 2 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -495.569030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.569030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.700500 (E_RNA) where: Base-Base interactions energy: -331.759 where: short stacking energy: -153.109 Base-Backbone interact. energy: -0.066 local terms energy: -163.875856 where: bonds (distance) C4'-P energy: -31.719 bonds (distance) P-C4' energy: -30.342 flat angles C4'-P-C4' energy: -32.045 flat angles P-C4'-P energy: -25.483 tors. eta vs tors. theta energy: -44.287 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: 3 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -482.796998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.796998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.837572 (E_RNA) where: Base-Base interactions energy: -329.527 where: short stacking energy: -160.119 Base-Backbone interact. energy: -0.586 local terms energy: -152.724405 where: bonds (distance) C4'-P energy: -25.396 bonds (distance) P-C4' energy: -28.742 flat angles C4'-P-C4' energy: -31.681 flat angles P-C4'-P energy: -20.100 tors. eta vs tors. theta energy: -46.806 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -473.486462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.486462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.491240 (E_RNA) where: Base-Base interactions energy: -318.202 where: short stacking energy: -147.707 Base-Backbone interact. energy: -0.274 local terms energy: -155.014631 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -31.501 flat angles C4'-P-C4' energy: -31.260 flat angles P-C4'-P energy: -21.671 tors. eta vs tors. theta energy: -45.943 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: 1 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -466.259511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.259511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.301312 (E_RNA) where: Base-Base interactions energy: -315.003 where: short stacking energy: -144.747 Base-Backbone interact. energy: -0.774 local terms energy: -150.524317 where: bonds (distance) C4'-P energy: -30.518 bonds (distance) P-C4' energy: -20.771 flat angles C4'-P-C4' energy: -29.991 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -45.800 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: 5 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -419.962537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.962537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.979718 (E_RNA) where: Base-Base interactions energy: -288.219 where: short stacking energy: -130.379 Base-Backbone interact. energy: 1.357 local terms energy: -133.117769 where: bonds (distance) C4'-P energy: -25.727 bonds (distance) P-C4' energy: -25.194 flat angles C4'-P-C4' energy: -25.976 flat angles P-C4'-P energy: -15.800 tors. eta vs tors. theta energy: -40.421 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -400.847997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.847997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.847997 (E_RNA) where: Base-Base interactions energy: -271.682 where: short stacking energy: -125.506 Base-Backbone interact. energy: -0.547 local terms energy: -128.618586 where: bonds (distance) C4'-P energy: -26.113 bonds (distance) P-C4' energy: -25.643 flat angles C4'-P-C4' energy: -28.313 flat angles P-C4'-P energy: -15.014 tors. eta vs tors. theta energy: -33.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -385.219372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.219372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.318105 (E_RNA) where: Base-Base interactions energy: -265.877 where: short stacking energy: -122.328 Base-Backbone interact. energy: -0.139 local terms energy: -119.301458 where: bonds (distance) C4'-P energy: -25.505 bonds (distance) P-C4' energy: -14.622 flat angles C4'-P-C4' energy: -30.873 flat angles P-C4'-P energy: -17.506 tors. eta vs tors. theta energy: -30.796 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: 9 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -312.701991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.701991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.814371 (E_RNA) where: Base-Base interactions energy: -201.922 where: short stacking energy: -92.639 Base-Backbone interact. energy: -0.333 local terms energy: -110.559416 where: bonds (distance) C4'-P energy: -24.548 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -19.065 flat angles P-C4'-P energy: -19.859 tors. eta vs tors. theta energy: -22.072 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -324.882638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.882638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.212281 (E_RNA) where: Base-Base interactions energy: -200.515 where: short stacking energy: -91.260 Base-Backbone interact. energy: -0.699 local terms energy: -123.998442 where: bonds (distance) C4'-P energy: -25.884 bonds (distance) P-C4' energy: -26.591 flat angles C4'-P-C4' energy: -26.360 flat angles P-C4'-P energy: -20.823 tors. eta vs tors. theta energy: -24.340 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: 4 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -296.090122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.090122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.276888 (E_RNA) where: Base-Base interactions energy: -189.991 where: short stacking energy: -85.970 Base-Backbone interact. energy: -1.953 local terms energy: -104.333085 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -25.955 flat angles C4'-P-C4' energy: -19.936 flat angles P-C4'-P energy: -18.904 tors. eta vs tors. theta energy: -17.444 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: 2 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -491.052111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.052111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.240659 (E_RNA) where: Base-Base interactions energy: -335.124 where: short stacking energy: -155.597 Base-Backbone interact. energy: -0.584 local terms energy: -155.532702 where: bonds (distance) C4'-P energy: -27.855 bonds (distance) P-C4' energy: -30.532 flat angles C4'-P-C4' energy: -27.842 flat angles P-C4'-P energy: -22.909 tors. eta vs tors. theta energy: -46.394 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -480.886292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.886292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.129852 (E_RNA) where: Base-Base interactions energy: -324.023 where: short stacking energy: -153.717 Base-Backbone interact. energy: -1.892 local terms energy: -155.215148 where: bonds (distance) C4'-P energy: -24.358 bonds (distance) P-C4' energy: -29.984 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: -47.713 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: 3, replica: 7 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -475.751604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.751604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.777629 (E_RNA) where: Base-Base interactions energy: -326.383 where: short stacking energy: -146.368 Base-Backbone interact. energy: -0.081 local terms energy: -149.313294 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -31.835 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -44.697 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: 1 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -461.474765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.474765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.970020 (E_RNA) where: Base-Base interactions energy: -313.147 where: short stacking energy: -146.996 Base-Backbone interact. energy: 1.038 local terms energy: -149.860735 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -30.049 flat angles C4'-P-C4' energy: -31.261 flat angles P-C4'-P energy: -19.943 tors. eta vs tors. theta energy: -43.029 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -458.720000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.720000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.738700 (E_RNA) where: Base-Base interactions energy: -321.725 where: short stacking energy: -149.130 Base-Backbone interact. energy: -0.104 local terms energy: -136.909429 where: bonds (distance) C4'-P energy: -23.991 bonds (distance) P-C4' energy: -18.617 flat angles C4'-P-C4' energy: -29.966 flat angles P-C4'-P energy: -19.421 tors. eta vs tors. theta energy: -44.915 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -410.607818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.607818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.607818 (E_RNA) where: Base-Base interactions energy: -278.788 where: short stacking energy: -124.177 Base-Backbone interact. energy: -0.387 local terms energy: -131.432850 where: bonds (distance) C4'-P energy: -26.900 bonds (distance) P-C4' energy: -26.016 flat angles C4'-P-C4' energy: -29.566 flat angles P-C4'-P energy: -12.890 tors. eta vs tors. theta energy: -36.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -408.570620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.570620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.634712 (E_RNA) where: Base-Base interactions energy: -273.051 where: short stacking energy: -126.046 Base-Backbone interact. energy: 3.362 local terms energy: -138.945879 where: bonds (distance) C4'-P energy: -28.473 bonds (distance) P-C4' energy: -29.557 flat angles C4'-P-C4' energy: -28.668 flat angles P-C4'-P energy: -22.090 tors. eta vs tors. theta energy: -30.158 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -355.275280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.275280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.512887 (E_RNA) where: Base-Base interactions energy: -230.385 where: short stacking energy: -106.500 Base-Backbone interact. energy: -0.235 local terms energy: -124.892982 where: bonds (distance) C4'-P energy: -27.259 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -27.266 flat angles P-C4'-P energy: -18.640 tors. eta vs tors. theta energy: -25.843 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -313.343354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.343354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.603709 (E_RNA) where: Base-Base interactions energy: -215.014 where: short stacking energy: -97.867 Base-Backbone interact. energy: -0.090 local terms energy: -98.499889 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -23.007 flat angles C4'-P-C4' energy: -20.562 flat angles P-C4'-P energy: -13.923 tors. eta vs tors. theta energy: -18.114 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: 10, replica: 4 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -317.251884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.251884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.298424 (E_RNA) where: Base-Base interactions energy: -223.934 where: short stacking energy: -89.109 Base-Backbone interact. energy: -0.156 local terms energy: -93.208306 where: bonds (distance) C4'-P energy: -18.481 bonds (distance) P-C4' energy: -21.400 flat angles C4'-P-C4' energy: -17.509 flat angles P-C4'-P energy: -19.275 tors. eta vs tors. theta energy: -16.543 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -489.407711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.407711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.471480 (E_RNA) where: Base-Base interactions energy: -335.026 where: short stacking energy: -150.526 Base-Backbone interact. energy: 0.188 local terms energy: -154.633684 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -28.893 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -45.505 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: 440 Temperature: 0.950000 Total energy: -470.885701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.885701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.985085 (E_RNA) where: Base-Base interactions energy: -323.631 where: short stacking energy: -145.341 Base-Backbone interact. energy: -0.488 local terms energy: -146.865421 where: bonds (distance) C4'-P energy: -29.667 bonds (distance) P-C4' energy: -19.979 flat angles C4'-P-C4' energy: -33.972 flat angles P-C4'-P energy: -23.268 tors. eta vs tors. theta energy: -39.979 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: 7 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -465.220667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.220667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.238045 (E_RNA) where: Base-Base interactions energy: -324.790 where: short stacking energy: -147.911 Base-Backbone interact. energy: -0.783 local terms energy: -139.664923 where: bonds (distance) C4'-P energy: -21.832 bonds (distance) P-C4' energy: -31.579 flat angles C4'-P-C4' energy: -24.574 flat angles P-C4'-P energy: -17.759 tors. eta vs tors. theta energy: -43.920 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -472.266343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.266343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.297388 (E_RNA) where: Base-Base interactions energy: -326.583 where: short stacking energy: -147.686 Base-Backbone interact. energy: -0.009 local terms energy: -145.704981 where: bonds (distance) C4'-P energy: -30.126 bonds (distance) P-C4' energy: -21.662 flat angles C4'-P-C4' energy: -31.058 flat angles P-C4'-P energy: -19.460 tors. eta vs tors. theta energy: -43.399 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -453.873286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.873286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.892092 (E_RNA) where: Base-Base interactions energy: -308.428 where: short stacking energy: -131.969 Base-Backbone interact. energy: -0.451 local terms energy: -145.012943 where: bonds (distance) C4'-P energy: -25.401 bonds (distance) P-C4' energy: -31.239 flat angles C4'-P-C4' energy: -29.200 flat angles P-C4'-P energy: -19.438 tors. eta vs tors. theta energy: -39.735 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -408.313623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.313623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.363802 (E_RNA) where: Base-Base interactions energy: -281.837 where: short stacking energy: -132.495 Base-Backbone interact. energy: -0.026 local terms energy: -126.500718 where: bonds (distance) C4'-P energy: -27.487 bonds (distance) P-C4' energy: -19.015 flat angles C4'-P-C4' energy: -25.080 flat angles P-C4'-P energy: -16.720 tors. eta vs tors. theta energy: -38.198 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -392.542598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.542598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.630693 (E_RNA) where: Base-Base interactions energy: -268.761 where: short stacking energy: -124.321 Base-Backbone interact. energy: 0.621 local terms energy: -124.490685 where: bonds (distance) C4'-P energy: -24.412 bonds (distance) P-C4' energy: -25.609 flat angles C4'-P-C4' energy: -23.483 flat angles P-C4'-P energy: -19.138 tors. eta vs tors. theta energy: -31.849 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: 8, replica: 6 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -341.295261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.295261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.359855 (E_RNA) where: Base-Base interactions energy: -232.359 where: short stacking energy: -112.742 Base-Backbone interact. energy: -0.013 local terms energy: -108.987211 where: bonds (distance) C4'-P energy: -20.955 bonds (distance) P-C4' energy: -25.023 flat angles C4'-P-C4' energy: -21.121 flat angles P-C4'-P energy: -14.590 tors. eta vs tors. theta energy: -27.298 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: 9 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -339.142963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.142963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.311253 (E_RNA) where: Base-Base interactions energy: -232.857 where: short stacking energy: -106.499 Base-Backbone interact. energy: -0.630 local terms energy: -105.824507 where: bonds (distance) C4'-P energy: -23.537 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -14.199 flat angles P-C4'-P energy: -15.454 tors. eta vs tors. theta energy: -28.419 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: 4 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -296.535750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.535750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.550749 (E_RNA) where: Base-Base interactions energy: -193.602 where: short stacking energy: -85.492 Base-Backbone interact. energy: -0.141 local terms energy: -102.807456 where: bonds (distance) C4'-P energy: -25.430 bonds (distance) P-C4' energy: -19.305 flat angles C4'-P-C4' energy: -24.117 flat angles P-C4'-P energy: -13.667 tors. eta vs tors. theta energy: -20.288 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: 1, replica: 2 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -501.027441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.027441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.045108 (E_RNA) where: Base-Base interactions energy: -345.822 where: short stacking energy: -164.817 Base-Backbone interact. energy: -0.004 local terms energy: -155.219297 where: bonds (distance) C4'-P energy: -26.888 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -32.174 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -46.778 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: 3 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -471.301255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.301255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.351867 (E_RNA) where: Base-Base interactions energy: -318.412 where: short stacking energy: -149.771 Base-Backbone interact. energy: -0.157 local terms energy: -152.782594 where: bonds (distance) C4'-P energy: -30.667 bonds (distance) P-C4' energy: -26.776 flat angles C4'-P-C4' energy: -30.081 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -44.928 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: 441 Temperature: 1.000000 Total energy: -473.583690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.583690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.819286 (E_RNA) where: Base-Base interactions energy: -326.839 where: short stacking energy: -143.647 Base-Backbone interact. energy: -0.085 local terms energy: -146.895318 where: bonds (distance) C4'-P energy: -27.709 bonds (distance) P-C4' energy: -27.737 flat angles C4'-P-C4' energy: -29.031 flat angles P-C4'-P energy: -21.022 tors. eta vs tors. theta energy: -41.397 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: 441 Temperature: 1.050000 Total energy: -458.287413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.287413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.499817 (E_RNA) where: Base-Base interactions energy: -315.161 where: short stacking energy: -142.862 Base-Backbone interact. energy: -1.187 local terms energy: -142.152320 where: bonds (distance) C4'-P energy: -27.801 bonds (distance) P-C4' energy: -23.701 flat angles C4'-P-C4' energy: -27.056 flat angles P-C4'-P energy: -19.403 tors. eta vs tors. theta energy: -44.191 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: 5 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -436.627099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.627099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.710229 (E_RNA) where: Base-Base interactions energy: -306.366 where: short stacking energy: -148.697 Base-Backbone interact. energy: -0.759 local terms energy: -129.586004 where: bonds (distance) C4'-P energy: -22.697 bonds (distance) P-C4' energy: -26.159 flat angles C4'-P-C4' energy: -24.861 flat angles P-C4'-P energy: -17.562 tors. eta vs tors. theta energy: -38.307 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -406.761437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.761437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.922563 (E_RNA) where: Base-Base interactions energy: -281.963 where: short stacking energy: -123.488 Base-Backbone interact. energy: -0.263 local terms energy: -124.696608 where: bonds (distance) C4'-P energy: -18.351 bonds (distance) P-C4' energy: -26.452 flat angles C4'-P-C4' energy: -26.861 flat angles P-C4'-P energy: -18.135 tors. eta vs tors. theta energy: -34.897 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: 441 Temperature: 1.200000 Total energy: -414.702861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.702861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.768755 (E_RNA) where: Base-Base interactions energy: -287.334 where: short stacking energy: -132.398 Base-Backbone interact. energy: -0.158 local terms energy: -127.277376 where: bonds (distance) C4'-P energy: -14.938 bonds (distance) P-C4' energy: -29.348 flat angles C4'-P-C4' energy: -26.291 flat angles P-C4'-P energy: -17.123 tors. eta vs tors. theta energy: -39.577 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -326.717075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.717075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.925264 (E_RNA) where: Base-Base interactions energy: -226.306 where: short stacking energy: -107.798 Base-Backbone interact. energy: -0.679 local terms energy: -99.939590 where: bonds (distance) C4'-P energy: -12.928 bonds (distance) P-C4' energy: -24.376 flat angles C4'-P-C4' energy: -23.702 flat angles P-C4'-P energy: -14.052 tors. eta vs tors. theta energy: -24.882 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -320.333284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.333284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.441892 (E_RNA) where: Base-Base interactions energy: -204.269 where: short stacking energy: -95.247 Base-Backbone interact. energy: -0.652 local terms energy: -115.520919 where: bonds (distance) C4'-P energy: -16.291 bonds (distance) P-C4' energy: -26.222 flat angles C4'-P-C4' energy: -28.823 flat angles P-C4'-P energy: -15.045 tors. eta vs tors. theta energy: -29.140 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: 441 Temperature: 1.350000 Total energy: -321.446645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.446645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.997235 (E_RNA) where: Base-Base interactions energy: -215.750 where: short stacking energy: -95.282 Base-Backbone interact. energy: -0.317 local terms energy: -105.930720 where: bonds (distance) C4'-P energy: -10.782 bonds (distance) P-C4' energy: -26.481 flat angles C4'-P-C4' energy: -24.307 flat angles P-C4'-P energy: -18.277 tors. eta vs tors. theta energy: -26.083 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: 442 Temperature: 0.900000 Total energy: -486.971480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.971480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.986558 (E_RNA) where: Base-Base interactions energy: -331.919 where: short stacking energy: -154.008 Base-Backbone interact. energy: -0.279 local terms energy: -154.787771 where: bonds (distance) C4'-P energy: -26.038 bonds (distance) P-C4' energy: -24.178 flat angles C4'-P-C4' energy: -34.086 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -48.001 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: 2 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -487.356805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.356805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.455225 (E_RNA) where: Base-Base interactions energy: -333.828 where: short stacking energy: -144.689 Base-Backbone interact. energy: -0.726 local terms energy: -152.901012 where: bonds (distance) C4'-P energy: -22.838 bonds (distance) P-C4' energy: -27.957 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -46.201 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -466.922595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.922595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.050165 (E_RNA) where: Base-Base interactions energy: -318.555 where: short stacking energy: -145.208 Base-Backbone interact. energy: 0.075 local terms energy: -148.570497 where: bonds (distance) C4'-P energy: -27.976 bonds (distance) P-C4' energy: -22.097 flat angles C4'-P-C4' energy: -32.255 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -45.067 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: 1 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -466.600912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.600912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.604567 (E_RNA) where: Base-Base interactions energy: -325.402 where: short stacking energy: -161.093 Base-Backbone interact. energy: -0.027 local terms energy: -141.175339 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -21.135 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -17.855 tors. eta vs tors. theta energy: -46.923 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -441.677343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.677343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.749499 (E_RNA) where: Base-Base interactions energy: -307.625 where: short stacking energy: -131.139 Base-Backbone interact. energy: -0.915 local terms energy: -133.209051 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -24.243 flat angles C4'-P-C4' energy: -24.827 flat angles P-C4'-P energy: -22.654 tors. eta vs tors. theta energy: -37.657 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: 8 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -435.291690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.291690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.683416 (E_RNA) where: Base-Base interactions energy: -300.178 where: short stacking energy: -126.891 Base-Backbone interact. energy: -0.836 local terms energy: -134.669999 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -30.347 flat angles C4'-P-C4' energy: -20.682 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -38.749 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: 7, replica: 10 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -398.733718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.733718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.763772 (E_RNA) where: Base-Base interactions energy: -273.037 where: short stacking energy: -135.338 Base-Backbone interact. energy: -0.007 local terms energy: -125.719656 where: bonds (distance) C4'-P energy: -22.196 bonds (distance) P-C4' energy: -23.857 flat angles C4'-P-C4' energy: -26.809 flat angles P-C4'-P energy: -15.193 tors. eta vs tors. theta energy: -37.665 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -386.031666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.031666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.378740 (E_RNA) where: Base-Base interactions energy: -267.404 where: short stacking energy: -126.020 Base-Backbone interact. energy: -0.045 local terms energy: -118.929602 where: bonds (distance) C4'-P energy: -18.425 bonds (distance) P-C4' energy: -21.293 flat angles C4'-P-C4' energy: -26.582 flat angles P-C4'-P energy: -17.383 tors. eta vs tors. theta energy: -35.247 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: 4 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -303.057796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.057796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.353553 (E_RNA) where: Base-Base interactions energy: -195.257 where: short stacking energy: -88.972 Base-Backbone interact. energy: -0.782 local terms energy: -107.315288 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -22.594 flat angles C4'-P-C4' energy: -26.408 flat angles P-C4'-P energy: -14.300 tors. eta vs tors. theta energy: -20.064 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -277.387779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.387779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.708401 (E_RNA) where: Base-Base interactions energy: -175.410 where: short stacking energy: -76.070 Base-Backbone interact. energy: 1.412 local terms energy: -103.710175 where: bonds (distance) C4'-P energy: -20.304 bonds (distance) P-C4' energy: -23.558 flat angles C4'-P-C4' energy: -27.049 flat angles P-C4'-P energy: -18.020 tors. eta vs tors. theta energy: -14.779 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -485.105994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.105994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.234703 (E_RNA) where: Base-Base interactions energy: -339.790 where: short stacking energy: -160.429 Base-Backbone interact. energy: -0.294 local terms energy: -145.151224 where: bonds (distance) C4'-P energy: -24.186 bonds (distance) P-C4' energy: -19.072 flat angles C4'-P-C4' energy: -32.278 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -46.860 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: 2 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -487.251024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.251024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.301827 (E_RNA) where: Base-Base interactions energy: -332.778 where: short stacking energy: -157.128 Base-Backbone interact. energy: -0.004 local terms energy: -154.520079 where: bonds (distance) C4'-P energy: -29.450 bonds (distance) P-C4' energy: -31.451 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -18.931 tors. eta vs tors. theta energy: -44.491 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -467.782366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.782366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.825454 (E_RNA) where: Base-Base interactions energy: -322.521 where: short stacking energy: -145.694 Base-Backbone interact. energy: -0.242 local terms energy: -145.062890 where: bonds (distance) C4'-P energy: -20.516 bonds (distance) P-C4' energy: -30.596 flat angles C4'-P-C4' energy: -32.179 flat angles P-C4'-P energy: -18.138 tors. eta vs tors. theta energy: -43.634 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -428.936424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.936424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.936424 (E_RNA) where: Base-Base interactions energy: -291.643 where: short stacking energy: -128.663 Base-Backbone interact. energy: -0.363 local terms energy: -136.930643 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -22.502 flat angles C4'-P-C4' energy: -29.579 flat angles P-C4'-P energy: -20.009 tors. eta vs tors. theta energy: -39.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -429.839585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.839585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.087079 (E_RNA) where: Base-Base interactions energy: -300.856 where: short stacking energy: -130.124 Base-Backbone interact. energy: -0.399 local terms energy: -128.831472 where: bonds (distance) C4'-P energy: -19.816 bonds (distance) P-C4' energy: -23.555 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -18.401 tors. eta vs tors. theta energy: -37.130 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -420.718621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.718621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.825463 (E_RNA) where: Base-Base interactions energy: -284.023 where: short stacking energy: -107.849 Base-Backbone interact. energy: -0.670 local terms energy: -136.131906 where: bonds (distance) C4'-P energy: -26.176 bonds (distance) P-C4' energy: -24.484 flat angles C4'-P-C4' energy: -30.748 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -32.999 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: 10 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -380.586100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.586100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.674024 (E_RNA) where: Base-Base interactions energy: -250.795 where: short stacking energy: -108.303 Base-Backbone interact. energy: 1.090 local terms energy: -130.968322 where: bonds (distance) C4'-P energy: -24.867 bonds (distance) P-C4' energy: -30.213 flat angles C4'-P-C4' energy: -22.425 flat angles P-C4'-P energy: -24.355 tors. eta vs tors. theta energy: -29.108 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: 6 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -387.893937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.893937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.094551 (E_RNA) where: Base-Base interactions energy: -266.907 where: short stacking energy: -118.352 Base-Backbone interact. energy: 1.159 local terms energy: -122.346818 where: bonds (distance) C4'-P energy: -24.073 bonds (distance) P-C4' energy: -28.524 flat angles C4'-P-C4' energy: -24.907 flat angles P-C4'-P energy: -15.524 tors. eta vs tors. theta energy: -29.319 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -330.707467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.707467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.818009 (E_RNA) where: Base-Base interactions energy: -216.852 where: short stacking energy: -96.346 Base-Backbone interact. energy: 0.241 local terms energy: -114.207170 where: bonds (distance) C4'-P energy: -25.665 bonds (distance) P-C4' energy: -28.877 flat angles C4'-P-C4' energy: -20.737 flat angles P-C4'-P energy: -16.142 tors. eta vs tors. theta energy: -22.785 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: 9 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -264.091596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.091596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.186168 (E_RNA) where: Base-Base interactions energy: -168.249 where: short stacking energy: -75.605 Base-Backbone interact. energy: -0.425 local terms energy: -95.511734 where: bonds (distance) C4'-P energy: -17.414 bonds (distance) P-C4' energy: -21.225 flat angles C4'-P-C4' energy: -23.917 flat angles P-C4'-P energy: -13.900 tors. eta vs tors. theta energy: -19.056 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: 2 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -500.831553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.831553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.855818 (E_RNA) where: Base-Base interactions energy: -341.881 where: short stacking energy: -154.765 Base-Backbone interact. energy: -0.007 local terms energy: -158.967646 where: bonds (distance) C4'-P energy: -26.936 bonds (distance) P-C4' energy: -30.872 flat angles C4'-P-C4' energy: -33.029 flat angles P-C4'-P energy: -22.219 tors. eta vs tors. theta energy: -45.911 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -470.402945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.402945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.433874 (E_RNA) where: Base-Base interactions energy: -321.266 where: short stacking energy: -147.444 Base-Backbone interact. energy: -0.580 local terms energy: -148.587542 where: bonds (distance) C4'-P energy: -24.834 bonds (distance) P-C4' energy: -27.916 flat angles C4'-P-C4' energy: -29.291 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -42.931 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: 7 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -474.843584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.843584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.852593 (E_RNA) where: Base-Base interactions energy: -324.214 where: short stacking energy: -145.578 Base-Backbone interact. energy: -0.625 local terms energy: -150.013842 where: bonds (distance) C4'-P energy: -26.507 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -30.610 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -43.874 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: 5 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -448.803187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.803187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.865747 (E_RNA) where: Base-Base interactions energy: -313.354 where: short stacking energy: -138.388 Base-Backbone interact. energy: -0.096 local terms energy: -135.416260 where: bonds (distance) C4'-P energy: -30.319 bonds (distance) P-C4' energy: -23.614 flat angles C4'-P-C4' energy: -28.547 flat angles P-C4'-P energy: -14.251 tors. eta vs tors. theta energy: -38.685 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: 444 Temperature: 1.100000 Total energy: -456.636412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.636412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.649230 (E_RNA) where: Base-Base interactions energy: -318.164 where: short stacking energy: -154.205 Base-Backbone interact. energy: 0.383 local terms energy: -138.868538 where: bonds (distance) C4'-P energy: -25.947 bonds (distance) P-C4' energy: -19.124 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -39.943 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: 1 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -426.022296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.022296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.412541 (E_RNA) where: Base-Base interactions energy: -292.486 where: short stacking energy: -139.694 Base-Backbone interact. energy: -0.004 local terms energy: -133.923361 where: bonds (distance) C4'-P energy: -23.466 bonds (distance) P-C4' energy: -26.595 flat angles C4'-P-C4' energy: -30.812 flat angles P-C4'-P energy: -12.857 tors. eta vs tors. theta energy: -40.192 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: 7, replica: 6 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -345.262023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.262023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.389870 (E_RNA) where: Base-Base interactions energy: -226.377 where: short stacking energy: -98.906 Base-Backbone interact. energy: -0.348 local terms energy: -118.665372 where: bonds (distance) C4'-P energy: -21.338 bonds (distance) P-C4' energy: -25.338 flat angles C4'-P-C4' energy: -25.113 flat angles P-C4'-P energy: -21.396 tors. eta vs tors. theta energy: -25.480 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -332.362765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.362765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.524692 (E_RNA) where: Base-Base interactions energy: -220.365 where: short stacking energy: -96.834 Base-Backbone interact. energy: 0.041 local terms energy: -112.201359 where: bonds (distance) C4'-P energy: -20.885 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -24.166 flat angles P-C4'-P energy: -14.556 tors. eta vs tors. theta energy: -28.298 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: 9 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -279.188334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.188334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.277438 (E_RNA) where: Base-Base interactions energy: -180.321 where: short stacking energy: -80.747 Base-Backbone interact. energy: 0.871 local terms energy: -99.826943 where: bonds (distance) C4'-P energy: -20.093 bonds (distance) P-C4' energy: -31.577 flat angles C4'-P-C4' energy: -19.375 flat angles P-C4'-P energy: -12.862 tors. eta vs tors. theta energy: -15.919 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: 4 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -282.701658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.701658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.812664 (E_RNA) where: Base-Base interactions energy: -179.803 where: short stacking energy: -73.413 Base-Backbone interact. energy: -0.529 local terms energy: -102.479980 where: bonds (distance) C4'-P energy: -26.275 bonds (distance) P-C4' energy: -22.668 flat angles C4'-P-C4' energy: -20.850 flat angles P-C4'-P energy: -17.068 tors. eta vs tors. theta energy: -15.619 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: 2 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -497.954756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.954756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.980158 (E_RNA) where: Base-Base interactions energy: -340.236 where: short stacking energy: -155.320 Base-Backbone interact. energy: 0.231 local terms energy: -157.975806 where: bonds (distance) C4'-P energy: -27.369 bonds (distance) P-C4' energy: -25.408 flat angles C4'-P-C4' energy: -35.424 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -46.767 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: 7 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -480.466320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.466320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.492246 (E_RNA) where: Base-Base interactions energy: -332.961 where: short stacking energy: -144.522 Base-Backbone interact. energy: -0.039 local terms energy: -147.492018 where: bonds (distance) C4'-P energy: -27.683 bonds (distance) P-C4' energy: -20.442 flat angles C4'-P-C4' energy: -35.298 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -42.195 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: 445 Temperature: 1.000000 Total energy: -476.392947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.392947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.510769 (E_RNA) where: Base-Base interactions energy: -337.808 where: short stacking energy: -156.133 Base-Backbone interact. energy: -0.010 local terms energy: -138.693477 where: bonds (distance) C4'-P energy: -20.642 bonds (distance) P-C4' energy: -23.939 flat angles C4'-P-C4' energy: -29.529 flat angles P-C4'-P energy: -18.404 tors. eta vs tors. theta energy: -46.180 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: 5 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -461.022907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.022907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.127966 (E_RNA) where: Base-Base interactions energy: -312.680 where: short stacking energy: -143.709 Base-Backbone interact. energy: 2.021 local terms energy: -150.468861 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -28.422 flat angles C4'-P-C4' energy: -28.931 flat angles P-C4'-P energy: -24.223 tors. eta vs tors. theta energy: -44.447 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -452.529625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.529625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.597890 (E_RNA) where: Base-Base interactions energy: -308.423 where: short stacking energy: -146.340 Base-Backbone interact. energy: -0.018 local terms energy: -144.156839 where: bonds (distance) C4'-P energy: -27.045 bonds (distance) P-C4' energy: -21.624 flat angles C4'-P-C4' energy: -32.101 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: -42.065 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: 445 Temperature: 1.150000 Total energy: -402.253742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.253742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.279566 (E_RNA) where: Base-Base interactions energy: -277.036 where: short stacking energy: -127.231 Base-Backbone interact. energy: -0.097 local terms energy: -125.146779 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -23.307 flat angles C4'-P-C4' energy: -24.066 flat angles P-C4'-P energy: -19.943 tors. eta vs tors. theta energy: -33.775 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -355.834218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.834218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.999733 (E_RNA) where: Base-Base interactions energy: -233.308 where: short stacking energy: -111.772 Base-Backbone interact. energy: -0.207 local terms energy: -122.484030 where: bonds (distance) C4'-P energy: -24.387 bonds (distance) P-C4' energy: -27.383 flat angles C4'-P-C4' energy: -27.370 flat angles P-C4'-P energy: -17.507 tors. eta vs tors. theta energy: -25.836 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: 445 Temperature: 1.250000 Total energy: -300.764996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.764996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.920918 (E_RNA) where: Base-Base interactions energy: -196.969 where: short stacking energy: -84.933 Base-Backbone interact. energy: -0.231 local terms energy: -103.720857 where: bonds (distance) C4'-P energy: -29.570 bonds (distance) P-C4' energy: -23.193 flat angles C4'-P-C4' energy: -21.390 flat angles P-C4'-P energy: -17.014 tors. eta vs tors. theta energy: -12.553 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -285.848413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.848413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.965433 (E_RNA) where: Base-Base interactions energy: -190.135 where: short stacking energy: -90.887 Base-Backbone interact. energy: -1.024 local terms energy: -94.806418 where: bonds (distance) C4'-P energy: -17.711 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -21.065 flat angles P-C4'-P energy: -14.520 tors. eta vs tors. theta energy: -15.802 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -293.325016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.325016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.592718 (E_RNA) where: Base-Base interactions energy: -183.895 where: short stacking energy: -86.323 Base-Backbone interact. energy: -0.055 local terms energy: -109.641940 where: bonds (distance) C4'-P energy: -28.516 bonds (distance) P-C4' energy: -21.722 flat angles C4'-P-C4' energy: -25.407 flat angles P-C4'-P energy: -18.204 tors. eta vs tors. theta energy: -15.794 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: 1, replica: 2 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -488.317740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.317740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.346862 (E_RNA) where: Base-Base interactions energy: -333.602 where: short stacking energy: -152.571 Base-Backbone interact. energy: -0.053 local terms energy: -154.692057 where: bonds (distance) C4'-P energy: -26.775 bonds (distance) P-C4' energy: -30.577 flat angles C4'-P-C4' energy: -30.100 flat angles P-C4'-P energy: -21.657 tors. eta vs tors. theta energy: -45.584 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: 7 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -480.188819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.188819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.302733 (E_RNA) where: Base-Base interactions energy: -330.932 where: short stacking energy: -150.034 Base-Backbone interact. energy: -0.199 local terms energy: -149.171600 where: bonds (distance) C4'-P energy: -30.826 bonds (distance) P-C4' energy: -23.276 flat angles C4'-P-C4' energy: -28.834 flat angles P-C4'-P energy: -24.392 tors. eta vs tors. theta energy: -41.844 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: 446 Temperature: 1.000000 Total energy: -467.367136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.367136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.401687 (E_RNA) where: Base-Base interactions energy: -331.198 where: short stacking energy: -150.755 Base-Backbone interact. energy: -0.010 local terms energy: -136.193603 where: bonds (distance) C4'-P energy: -17.527 bonds (distance) P-C4' energy: -31.505 flat angles C4'-P-C4' energy: -29.298 flat angles P-C4'-P energy: -13.056 tors. eta vs tors. theta energy: -44.808 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: 5 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -467.462455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.462455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.489746 (E_RNA) where: Base-Base interactions energy: -315.104 where: short stacking energy: -145.521 Base-Backbone interact. energy: -0.471 local terms energy: -151.915184 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -24.450 flat angles C4'-P-C4' energy: -32.964 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -45.561 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: 446 Temperature: 1.100000 Total energy: -457.975236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.975236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.975236 (E_RNA) where: Base-Base interactions energy: -317.384 where: short stacking energy: -150.529 Base-Backbone interact. energy: -0.055 local terms energy: -140.536338 where: bonds (distance) C4'-P energy: -21.527 bonds (distance) P-C4' energy: -23.004 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -42.219 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -416.604101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.604101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.622341 (E_RNA) where: Base-Base interactions energy: -281.938 where: short stacking energy: -132.119 Base-Backbone interact. energy: -0.149 local terms energy: -134.535824 where: bonds (distance) C4'-P energy: -23.334 bonds (distance) P-C4' energy: -26.813 flat angles C4'-P-C4' energy: -26.461 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -37.082 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: 446 Temperature: 1.200000 Total energy: -336.982432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.982432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.128363 (E_RNA) where: Base-Base interactions energy: -228.223 where: short stacking energy: -113.525 Base-Backbone interact. energy: -0.119 local terms energy: -108.786075 where: bonds (distance) C4'-P energy: -23.542 bonds (distance) P-C4' energy: -18.493 flat angles C4'-P-C4' energy: -26.867 flat angles P-C4'-P energy: -11.711 tors. eta vs tors. theta energy: -28.173 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: 446 Temperature: 1.250000 Total energy: -307.649095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.649095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.911382 (E_RNA) where: Base-Base interactions energy: -202.401 where: short stacking energy: -94.044 Base-Backbone interact. energy: -0.129 local terms energy: -105.380759 where: bonds (distance) C4'-P energy: -25.508 bonds (distance) P-C4' energy: -21.857 flat angles C4'-P-C4' energy: -25.039 flat angles P-C4'-P energy: -5.974 tors. eta vs tors. theta energy: -27.003 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -316.051335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.051335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.125073 (E_RNA) where: Base-Base interactions energy: -205.616 where: short stacking energy: -95.326 Base-Backbone interact. energy: -0.574 local terms energy: -109.934812 where: bonds (distance) C4'-P energy: -24.005 bonds (distance) P-C4' energy: -20.019 flat angles C4'-P-C4' energy: -21.008 flat angles P-C4'-P energy: -12.266 tors. eta vs tors. theta energy: -32.637 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -273.773618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.773618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.059052 (E_RNA) where: Base-Base interactions energy: -170.561 where: short stacking energy: -71.465 Base-Backbone interact. energy: -0.297 local terms energy: -103.201084 where: bonds (distance) C4'-P energy: -22.598 bonds (distance) P-C4' energy: -24.263 flat angles C4'-P-C4' energy: -28.199 flat angles P-C4'-P energy: -12.055 tors. eta vs tors. theta energy: -16.086 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: 1, replica: 2 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -484.816029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.816029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.841847 (E_RNA) where: Base-Base interactions energy: -331.389 where: short stacking energy: -154.237 Base-Backbone interact. energy: -0.018 local terms energy: -153.435598 where: bonds (distance) C4'-P energy: -24.267 bonds (distance) P-C4' energy: -28.386 flat angles C4'-P-C4' energy: -32.553 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -45.233 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: 447 Temperature: 0.950000 Total energy: -490.385769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.385769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.517514 (E_RNA) where: Base-Base interactions energy: -330.693 where: short stacking energy: -159.281 Base-Backbone interact. energy: -0.206 local terms energy: -159.618793 where: bonds (distance) C4'-P energy: -28.134 bonds (distance) P-C4' energy: -29.073 flat angles C4'-P-C4' energy: -34.345 flat angles P-C4'-P energy: -24.083 tors. eta vs tors. theta energy: -43.984 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: 7 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -473.943961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.943961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.988494 (E_RNA) where: Base-Base interactions energy: -331.097 where: short stacking energy: -149.302 Base-Backbone interact. energy: 0.526 local terms energy: -143.417698 where: bonds (distance) C4'-P energy: -25.774 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -41.446 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -478.348086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.348086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.372448 (E_RNA) where: Base-Base interactions energy: -322.403 where: short stacking energy: -146.707 Base-Backbone interact. energy: -0.015 local terms energy: -155.954128 where: bonds (distance) C4'-P energy: -29.140 bonds (distance) P-C4' energy: -27.739 flat angles C4'-P-C4' energy: -25.820 flat angles P-C4'-P energy: -25.569 tors. eta vs tors. theta energy: -47.686 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -472.300887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.300887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.573069 (E_RNA) where: Base-Base interactions energy: -322.483 where: short stacking energy: -150.817 Base-Backbone interact. energy: -1.215 local terms energy: -148.874319 where: bonds (distance) C4'-P energy: -28.459 bonds (distance) P-C4' energy: -23.206 flat angles C4'-P-C4' energy: -27.826 flat angles P-C4'-P energy: -25.151 tors. eta vs tors. theta energy: -44.233 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: 1 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -406.742492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.742492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.807025 (E_RNA) where: Base-Base interactions energy: -273.064 where: short stacking energy: -124.892 Base-Backbone interact. energy: -0.791 local terms energy: -132.952279 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -26.164 flat angles C4'-P-C4' energy: -26.676 flat angles P-C4'-P energy: -16.559 tors. eta vs tors. theta energy: -36.384 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -337.173158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.173158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.173158 (E_RNA) where: Base-Base interactions energy: -227.318 where: short stacking energy: -102.100 Base-Backbone interact. energy: -0.346 local terms energy: -109.509448 where: bonds (distance) C4'-P energy: -22.374 bonds (distance) P-C4' energy: -24.599 flat angles C4'-P-C4' energy: -24.016 flat angles P-C4'-P energy: -19.200 tors. eta vs tors. theta energy: -19.321 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -310.980556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.980556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.384764 (E_RNA) where: Base-Base interactions energy: -193.391 where: short stacking energy: -84.801 Base-Backbone interact. energy: -0.627 local terms energy: -117.366256 where: bonds (distance) C4'-P energy: -27.319 bonds (distance) P-C4' energy: -28.892 flat angles C4'-P-C4' energy: -23.395 flat angles P-C4'-P energy: -15.612 tors. eta vs tors. theta energy: -22.149 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: 9 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -359.867545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.867545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.969294 (E_RNA) where: Base-Base interactions energy: -245.472 where: short stacking energy: -119.355 Base-Backbone interact. energy: 0.915 local terms energy: -115.412515 where: bonds (distance) C4'-P energy: -23.569 bonds (distance) P-C4' energy: -22.212 flat angles C4'-P-C4' energy: -23.355 flat angles P-C4'-P energy: -15.463 tors. eta vs tors. theta energy: -30.814 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: 447 Temperature: 1.350000 Total energy: -280.213820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.213820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.279121 (E_RNA) where: Base-Base interactions energy: -181.773 where: short stacking energy: -79.288 Base-Backbone interact. energy: 0.790 local terms energy: -99.295863 where: bonds (distance) C4'-P energy: -26.245 bonds (distance) P-C4' energy: -22.784 flat angles C4'-P-C4' energy: -21.028 flat angles P-C4'-P energy: -11.437 tors. eta vs tors. theta energy: -17.802 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: 448 Temperature: 0.900000 Total energy: -491.376453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.376453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.551536 (E_RNA) where: Base-Base interactions energy: -335.803 where: short stacking energy: -152.876 Base-Backbone interact. energy: -0.758 local terms energy: -154.990701 where: bonds (distance) C4'-P energy: -26.929 bonds (distance) P-C4' energy: -27.215 flat angles C4'-P-C4' energy: -31.233 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -45.412 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -486.947982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.947982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.039967 (E_RNA) where: Base-Base interactions energy: -336.562 where: short stacking energy: -146.345 Base-Backbone interact. energy: -0.052 local terms energy: -150.425335 where: bonds (distance) C4'-P energy: -28.067 bonds (distance) P-C4' energy: -26.890 flat angles C4'-P-C4' energy: -29.842 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: -43.986 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: 448 Temperature: 1.000000 Total energy: -462.734712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.734712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.755818 (E_RNA) where: Base-Base interactions energy: -331.194 where: short stacking energy: -153.044 Base-Backbone interact. energy: -0.219 local terms energy: -131.342385 where: bonds (distance) C4'-P energy: -20.251 bonds (distance) P-C4' energy: -21.904 flat angles C4'-P-C4' energy: -27.803 flat angles P-C4'-P energy: -17.997 tors. eta vs tors. theta energy: -43.388 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -462.420422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.420422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.496997 (E_RNA) where: Base-Base interactions energy: -317.055 where: short stacking energy: -140.496 Base-Backbone interact. energy: -0.094 local terms energy: -145.347521 where: bonds (distance) C4'-P energy: -24.681 bonds (distance) P-C4' energy: -24.771 flat angles C4'-P-C4' energy: -33.544 flat angles P-C4'-P energy: -23.766 tors. eta vs tors. theta energy: -38.586 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: 5 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -446.398949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.398949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.444272 (E_RNA) where: Base-Base interactions energy: -304.421 where: short stacking energy: -142.426 Base-Backbone interact. energy: -0.084 local terms energy: -141.938417 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -28.438 flat angles C4'-P-C4' energy: -29.193 flat angles P-C4'-P energy: -20.849 tors. eta vs tors. theta energy: -38.830 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: 1 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -412.045651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.045651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.061643 (E_RNA) where: Base-Base interactions energy: -276.710 where: short stacking energy: -127.342 Base-Backbone interact. energy: -0.018 local terms energy: -135.333827 where: bonds (distance) C4'-P energy: -24.482 bonds (distance) P-C4' energy: -25.827 flat angles C4'-P-C4' energy: -30.719 flat angles P-C4'-P energy: -16.601 tors. eta vs tors. theta energy: -37.704 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -324.926362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.926362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.089606 (E_RNA) where: Base-Base interactions energy: -207.395 where: short stacking energy: -97.769 Base-Backbone interact. energy: -0.143 local terms energy: -117.551694 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -29.886 flat angles C4'-P-C4' energy: -26.175 flat angles P-C4'-P energy: -14.315 tors. eta vs tors. theta energy: -24.121 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: 6 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -338.693073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.693073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.079191 (E_RNA) where: Base-Base interactions energy: -221.901 where: short stacking energy: -110.751 Base-Backbone interact. energy: -0.476 local terms energy: -116.702373 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -20.758 flat angles C4'-P-C4' energy: -21.537 flat angles P-C4'-P energy: -18.804 tors. eta vs tors. theta energy: -30.512 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -357.874791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.874791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.879931 (E_RNA) where: Base-Base interactions energy: -230.955 where: short stacking energy: -110.229 Base-Backbone interact. energy: -0.082 local terms energy: -126.843126 where: bonds (distance) C4'-P energy: -27.795 bonds (distance) P-C4' energy: -29.198 flat angles C4'-P-C4' energy: -26.517 flat angles P-C4'-P energy: -13.054 tors. eta vs tors. theta energy: -30.279 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -294.252413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.252413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.255423 (E_RNA) where: Base-Base interactions energy: -196.953 where: short stacking energy: -76.069 Base-Backbone interact. energy: -0.282 local terms energy: -97.020986 where: bonds (distance) C4'-P energy: -18.473 bonds (distance) P-C4' energy: -31.053 flat angles C4'-P-C4' energy: -15.059 flat angles P-C4'-P energy: -19.188 tors. eta vs tors. theta energy: -13.247 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -493.126123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.126123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.161000 (E_RNA) where: Base-Base interactions energy: -336.703 where: short stacking energy: -155.050 Base-Backbone interact. energy: -0.480 local terms energy: -155.978449 where: bonds (distance) C4'-P energy: -31.344 bonds (distance) P-C4' energy: -27.063 flat angles C4'-P-C4' energy: -30.154 flat angles P-C4'-P energy: -22.579 tors. eta vs tors. theta energy: -44.838 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: 8 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -461.242419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.242419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.247270 (E_RNA) where: Base-Base interactions energy: -311.847 where: short stacking energy: -137.685 Base-Backbone interact. energy: -0.721 local terms energy: -148.679074 where: bonds (distance) C4'-P energy: -26.010 bonds (distance) P-C4' energy: -24.480 flat angles C4'-P-C4' energy: -31.268 flat angles P-C4'-P energy: -24.247 tors. eta vs tors. theta energy: -42.675 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -474.152519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.152519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.212011 (E_RNA) where: Base-Base interactions energy: -325.076 where: short stacking energy: -149.937 Base-Backbone interact. energy: -0.521 local terms energy: -148.615091 where: bonds (distance) C4'-P energy: -27.367 bonds (distance) P-C4' energy: -25.448 flat angles C4'-P-C4' energy: -29.008 flat angles P-C4'-P energy: -22.485 tors. eta vs tors. theta energy: -44.307 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -474.200204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.200204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.208776 (E_RNA) where: Base-Base interactions energy: -325.345 where: short stacking energy: -159.558 Base-Backbone interact. energy: -0.499 local terms energy: -148.365518 where: bonds (distance) C4'-P energy: -23.894 bonds (distance) P-C4' energy: -28.748 flat angles C4'-P-C4' energy: -29.013 flat angles P-C4'-P energy: -20.031 tors. eta vs tors. theta energy: -46.680 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: 449 Temperature: 1.100000 Total energy: -448.993238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.993238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.993238 (E_RNA) where: Base-Base interactions energy: -297.760 where: short stacking energy: -131.475 Base-Backbone interact. energy: -0.242 local terms energy: -150.991609 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -27.643 flat angles C4'-P-C4' energy: -31.588 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -40.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -421.557285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.557285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.676941 (E_RNA) where: Base-Base interactions energy: -303.864 where: short stacking energy: -133.875 Base-Backbone interact. energy: -0.235 local terms energy: -117.577938 where: bonds (distance) C4'-P energy: -21.879 bonds (distance) P-C4' energy: -21.218 flat angles C4'-P-C4' energy: -22.953 flat angles P-C4'-P energy: -15.884 tors. eta vs tors. theta energy: -35.645 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: 4 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -337.632437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.632437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.778652 (E_RNA) where: Base-Base interactions energy: -227.718 where: short stacking energy: -98.828 Base-Backbone interact. energy: 0.313 local terms energy: -110.373632 where: bonds (distance) C4'-P energy: -13.366 bonds (distance) P-C4' energy: -29.995 flat angles C4'-P-C4' energy: -25.964 flat angles P-C4'-P energy: -17.670 tors. eta vs tors. theta energy: -23.379 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: 449 Temperature: 1.250000 Total energy: -341.252127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.252127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.252127 (E_RNA) where: Base-Base interactions energy: -235.245 where: short stacking energy: -100.179 Base-Backbone interact. energy: 2.207 local terms energy: -108.214661 where: bonds (distance) C4'-P energy: -24.656 bonds (distance) P-C4' energy: -21.350 flat angles C4'-P-C4' energy: -27.202 flat angles P-C4'-P energy: -11.783 tors. eta vs tors. theta energy: -23.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -306.350504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.350504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.690624 (E_RNA) where: Base-Base interactions energy: -197.290 where: short stacking energy: -91.536 Base-Backbone interact. energy: -0.973 local terms energy: -108.426993 where: bonds (distance) C4'-P energy: -15.056 bonds (distance) P-C4' energy: -24.183 flat angles C4'-P-C4' energy: -30.313 flat angles P-C4'-P energy: -15.560 tors. eta vs tors. theta energy: -23.316 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -279.235164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.235164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.428042 (E_RNA) where: Base-Base interactions energy: -169.467 where: short stacking energy: -84.138 Base-Backbone interact. energy: 0.742 local terms energy: -110.703434 where: bonds (distance) C4'-P energy: -21.824 bonds (distance) P-C4' energy: -27.265 flat angles C4'-P-C4' energy: -24.236 flat angles P-C4'-P energy: -19.956 tors. eta vs tors. theta energy: -17.424 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -496.576626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.576626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.733458 (E_RNA) where: Base-Base interactions energy: -339.534 where: short stacking energy: -160.497 Base-Backbone interact. energy: -0.451 local terms energy: -156.748776 where: bonds (distance) C4'-P energy: -27.437 bonds (distance) P-C4' energy: -30.657 flat angles C4'-P-C4' energy: -30.983 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -46.356 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: 8 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -458.129035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.129035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.211750 (E_RNA) where: Base-Base interactions energy: -324.766 where: short stacking energy: -146.738 Base-Backbone interact. energy: -0.370 local terms energy: -133.075718 where: bonds (distance) C4'-P energy: -21.932 bonds (distance) P-C4' energy: -24.695 flat angles C4'-P-C4' energy: -27.209 flat angles P-C4'-P energy: -17.297 tors. eta vs tors. theta energy: -41.943 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: 7 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -471.829748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.829748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.917221 (E_RNA) where: Base-Base interactions energy: -327.119 where: short stacking energy: -148.013 Base-Backbone interact. energy: -0.641 local terms energy: -144.156498 where: bonds (distance) C4'-P energy: -19.710 bonds (distance) P-C4' energy: -27.917 flat angles C4'-P-C4' energy: -29.569 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -44.604 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: 2 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -460.313956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.313956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.417115 (E_RNA) where: Base-Base interactions energy: -317.899 where: short stacking energy: -151.150 Base-Backbone interact. energy: -0.020 local terms energy: -142.497803 where: bonds (distance) C4'-P energy: -28.408 bonds (distance) P-C4' energy: -21.367 flat angles C4'-P-C4' energy: -29.042 flat angles P-C4'-P energy: -20.126 tors. eta vs tors. theta energy: -43.555 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -442.119036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.119036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.243846 (E_RNA) where: Base-Base interactions energy: -302.282 where: short stacking energy: -129.668 Base-Backbone interact. energy: -1.284 local terms energy: -138.678208 where: bonds (distance) C4'-P energy: -23.731 bonds (distance) P-C4' energy: -27.353 flat angles C4'-P-C4' energy: -31.423 flat angles P-C4'-P energy: -23.443 tors. eta vs tors. theta energy: -32.728 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -415.815646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.815646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.956313 (E_RNA) where: Base-Base interactions energy: -286.538 where: short stacking energy: -123.260 Base-Backbone interact. energy: -0.193 local terms energy: -129.225770 where: bonds (distance) C4'-P energy: -23.822 bonds (distance) P-C4' energy: -30.013 flat angles C4'-P-C4' energy: -23.298 flat angles P-C4'-P energy: -17.234 tors. eta vs tors. theta energy: -34.858 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -340.238273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.238273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.456775 (E_RNA) where: Base-Base interactions energy: -221.222 where: short stacking energy: -104.580 Base-Backbone interact. energy: -0.399 local terms energy: -118.835937 where: bonds (distance) C4'-P energy: -21.426 bonds (distance) P-C4' energy: -26.708 flat angles C4'-P-C4' energy: -26.203 flat angles P-C4'-P energy: -19.223 tors. eta vs tors. theta energy: -25.276 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: 8, replica: 9 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -345.763317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.763317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.763317 (E_RNA) where: Base-Base interactions energy: -229.446 where: short stacking energy: -108.135 Base-Backbone interact. energy: 0.788 local terms energy: -117.105787 where: bonds (distance) C4'-P energy: -29.057 bonds (distance) P-C4' energy: -26.250 flat angles C4'-P-C4' energy: -17.204 flat angles P-C4'-P energy: -17.220 tors. eta vs tors. theta energy: -27.374 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: 9, replica: 10 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -286.138386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.138386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.168659 (E_RNA) where: Base-Base interactions energy: -185.824 where: short stacking energy: -79.179 Base-Backbone interact. energy: -1.490 local terms energy: -98.854758 where: bonds (distance) C4'-P energy: -26.663 bonds (distance) P-C4' energy: -25.497 flat angles C4'-P-C4' energy: -20.970 flat angles P-C4'-P energy: -11.068 tors. eta vs tors. theta energy: -14.657 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -285.972022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.972022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.129588 (E_RNA) where: Base-Base interactions energy: -193.501 where: short stacking energy: -74.772 Base-Backbone interact. energy: -0.469 local terms energy: -92.160095 where: bonds (distance) C4'-P energy: -12.860 bonds (distance) P-C4' energy: -30.938 flat angles C4'-P-C4' energy: -23.869 flat angles P-C4'-P energy: -8.959 tors. eta vs tors. theta energy: -15.533 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -498.994365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.994365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.011766 (E_RNA) where: Base-Base interactions energy: -348.954 where: short stacking energy: -158.662 Base-Backbone interact. energy: -0.003 local terms energy: -150.055177 where: bonds (distance) C4'-P energy: -20.900 bonds (distance) P-C4' energy: -28.581 flat angles C4'-P-C4' energy: -31.902 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -46.077 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -479.925724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.925724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.045282 (E_RNA) where: Base-Base interactions energy: -332.550 where: short stacking energy: -150.091 Base-Backbone interact. energy: -0.001 local terms energy: -147.493602 where: bonds (distance) C4'-P energy: -20.687 bonds (distance) P-C4' energy: -29.499 flat angles C4'-P-C4' energy: -28.648 flat angles P-C4'-P energy: -22.390 tors. eta vs tors. theta energy: -46.270 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -464.672450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.672450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.712692 (E_RNA) where: Base-Base interactions energy: -323.275 where: short stacking energy: -155.618 Base-Backbone interact. energy: -0.003 local terms energy: -141.434683 where: bonds (distance) C4'-P energy: -18.695 bonds (distance) P-C4' energy: -25.887 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -21.862 tors. eta vs tors. theta energy: -44.046 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -453.289449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.289449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.289449 (E_RNA) where: Base-Base interactions energy: -313.484 where: short stacking energy: -129.822 Base-Backbone interact. energy: -0.196 local terms energy: -139.608646 where: bonds (distance) C4'-P energy: -27.319 bonds (distance) P-C4' energy: -27.702 flat angles C4'-P-C4' energy: -26.221 flat angles P-C4'-P energy: -20.390 tors. eta vs tors. theta energy: -37.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -435.955082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.955082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.026665 (E_RNA) where: Base-Base interactions energy: -299.684 where: short stacking energy: -137.096 Base-Backbone interact. energy: -0.305 local terms energy: -136.037226 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -23.662 flat angles C4'-P-C4' energy: -27.574 flat angles P-C4'-P energy: -23.231 tors. eta vs tors. theta energy: -36.801 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -453.104428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.104428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.111731 (E_RNA) where: Base-Base interactions energy: -313.638 where: short stacking energy: -135.962 Base-Backbone interact. energy: -0.268 local terms energy: -139.204945 where: bonds (distance) C4'-P energy: -24.340 bonds (distance) P-C4' energy: -25.749 flat angles C4'-P-C4' energy: -26.204 flat angles P-C4'-P energy: -20.309 tors. eta vs tors. theta energy: -42.603 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: 4 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -379.997086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.997086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.036712 (E_RNA) where: Base-Base interactions energy: -259.728 where: short stacking energy: -111.376 Base-Backbone interact. energy: -0.488 local terms energy: -119.821071 where: bonds (distance) C4'-P energy: -17.429 bonds (distance) P-C4' energy: -26.118 flat angles C4'-P-C4' energy: -24.782 flat angles P-C4'-P energy: -19.679 tors. eta vs tors. theta energy: -31.813 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: 10 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -312.441177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.441177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.463651 (E_RNA) where: Base-Base interactions energy: -205.851 where: short stacking energy: -89.865 Base-Backbone interact. energy: -0.848 local terms energy: -105.764871 where: bonds (distance) C4'-P energy: -26.096 bonds (distance) P-C4' energy: -22.802 flat angles C4'-P-C4' energy: -21.153 flat angles P-C4'-P energy: -13.716 tors. eta vs tors. theta energy: -21.998 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -322.399374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.399374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.482751 (E_RNA) where: Base-Base interactions energy: -222.114 where: short stacking energy: -93.407 Base-Backbone interact. energy: -0.134 local terms energy: -100.234602 where: bonds (distance) C4'-P energy: -15.484 bonds (distance) P-C4' energy: -27.345 flat angles C4'-P-C4' energy: -22.718 flat angles P-C4'-P energy: -12.885 tors. eta vs tors. theta energy: -21.803 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -285.479705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.479705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.632155 (E_RNA) where: Base-Base interactions energy: -189.820 where: short stacking energy: -90.643 Base-Backbone interact. energy: 0.537 local terms energy: -96.348772 where: bonds (distance) C4'-P energy: -22.330 bonds (distance) P-C4' energy: -18.873 flat angles C4'-P-C4' energy: -23.738 flat angles P-C4'-P energy: -10.758 tors. eta vs tors. theta energy: -20.650 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -499.992407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.992407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.020519 (E_RNA) where: Base-Base interactions energy: -343.588 where: short stacking energy: -161.068 Base-Backbone interact. energy: -0.013 local terms energy: -156.419267 where: bonds (distance) C4'-P energy: -26.482 bonds (distance) P-C4' energy: -29.776 flat angles C4'-P-C4' energy: -33.322 flat angles P-C4'-P energy: -21.637 tors. eta vs tors. theta energy: -45.202 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: 452 Temperature: 0.950000 Total energy: -477.356927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.356927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.487412 (E_RNA) where: Base-Base interactions energy: -327.409 where: short stacking energy: -153.988 Base-Backbone interact. energy: 0.167 local terms energy: -150.245251 where: bonds (distance) C4'-P energy: -26.321 bonds (distance) P-C4' energy: -28.708 flat angles C4'-P-C4' energy: -30.566 flat angles P-C4'-P energy: -20.288 tors. eta vs tors. theta energy: -44.362 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -471.552169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.552169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.643589 (E_RNA) where: Base-Base interactions energy: -315.982 where: short stacking energy: -151.061 Base-Backbone interact. energy: -0.215 local terms energy: -155.446840 where: bonds (distance) C4'-P energy: -25.522 bonds (distance) P-C4' energy: -25.985 flat angles C4'-P-C4' energy: -34.918 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -47.222 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -473.223044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.223044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.223044 (E_RNA) where: Base-Base interactions energy: -333.567 where: short stacking energy: -144.798 Base-Backbone interact. energy: -0.083 local terms energy: -139.573685 where: bonds (distance) C4'-P energy: -20.487 bonds (distance) P-C4' energy: -27.203 flat angles C4'-P-C4' energy: -32.564 flat angles P-C4'-P energy: -20.284 tors. eta vs tors. theta energy: -39.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -456.492992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.492992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.700340 (E_RNA) where: Base-Base interactions energy: -322.606 where: short stacking energy: -144.196 Base-Backbone interact. energy: -0.013 local terms energy: -134.081333 where: bonds (distance) C4'-P energy: -21.032 bonds (distance) P-C4' energy: -18.516 flat angles C4'-P-C4' energy: -30.348 flat angles P-C4'-P energy: -20.931 tors. eta vs tors. theta energy: -43.254 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: 2 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -441.016389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.016389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.098493 (E_RNA) where: Base-Base interactions energy: -302.923 where: short stacking energy: -140.219 Base-Backbone interact. energy: -1.182 local terms energy: -136.993144 where: bonds (distance) C4'-P energy: -21.303 bonds (distance) P-C4' energy: -27.802 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -14.986 tors. eta vs tors. theta energy: -42.140 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: 452 Temperature: 1.200000 Total energy: -333.586105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.586105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.717218 (E_RNA) where: Base-Base interactions energy: -226.283 where: short stacking energy: -106.641 Base-Backbone interact. energy: 1.370 local terms energy: -108.803671 where: bonds (distance) C4'-P energy: -22.305 bonds (distance) P-C4' energy: -25.045 flat angles C4'-P-C4' energy: -23.025 flat angles P-C4'-P energy: -9.615 tors. eta vs tors. theta energy: -28.813 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: 4 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -363.231711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.231711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.275029 (E_RNA) where: Base-Base interactions energy: -250.755 where: short stacking energy: -109.282 Base-Backbone interact. energy: -0.233 local terms energy: -112.287390 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -20.501 flat angles C4'-P-C4' energy: -28.965 flat angles P-C4'-P energy: -11.960 tors. eta vs tors. theta energy: -26.755 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: 6 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -295.560775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.560775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.721008 (E_RNA) where: Base-Base interactions energy: -192.000 where: short stacking energy: -94.931 Base-Backbone interact. energy: -0.081 local terms energy: -103.640543 where: bonds (distance) C4'-P energy: -20.958 bonds (distance) P-C4' energy: -21.033 flat angles C4'-P-C4' energy: -25.528 flat angles P-C4'-P energy: -10.344 tors. eta vs tors. theta energy: -25.778 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: 9 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -276.344302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.344302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.394708 (E_RNA) where: Base-Base interactions energy: -189.968 where: short stacking energy: -87.487 Base-Backbone interact. energy: 3.620 local terms energy: -90.046997 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -18.533 flat angles C4'-P-C4' energy: -15.166 flat angles P-C4'-P energy: -15.173 tors. eta vs tors. theta energy: -15.429 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: 7 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -490.633477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.633477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.633477 (E_RNA) where: Base-Base interactions energy: -331.862 where: short stacking energy: -152.864 Base-Backbone interact. energy: -0.171 local terms energy: -158.600071 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -32.105 flat angles C4'-P-C4' energy: -30.709 flat angles P-C4'-P energy: -23.635 tors. eta vs tors. theta energy: -45.573 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: 8 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -472.966131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.966131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.026313 (E_RNA) where: Base-Base interactions energy: -322.677 where: short stacking energy: -144.155 Base-Backbone interact. energy: -0.096 local terms energy: -150.253325 where: bonds (distance) C4'-P energy: -28.130 bonds (distance) P-C4' energy: -29.356 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -22.171 tors. eta vs tors. theta energy: -40.513 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: 453 Temperature: 1.000000 Total energy: -473.958840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.958840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.025766 (E_RNA) where: Base-Base interactions energy: -327.451 where: short stacking energy: -155.196 Base-Backbone interact. energy: -0.047 local terms energy: -146.527422 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -28.679 flat angles C4'-P-C4' energy: -26.373 flat angles P-C4'-P energy: -23.412 tors. eta vs tors. theta energy: -44.164 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -470.277064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.277064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.495579 (E_RNA) where: Base-Base interactions energy: -322.876 where: short stacking energy: -146.997 Base-Backbone interact. energy: -0.290 local terms energy: -147.330216 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -27.062 flat angles C4'-P-C4' energy: -31.970 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -41.202 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -467.800260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.800260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.800890 (E_RNA) where: Base-Base interactions energy: -326.222 where: short stacking energy: -150.988 Base-Backbone interact. energy: 0.318 local terms energy: -141.897235 where: bonds (distance) C4'-P energy: -27.275 bonds (distance) P-C4' energy: -21.302 flat angles C4'-P-C4' energy: -29.900 flat angles P-C4'-P energy: -19.745 tors. eta vs tors. theta energy: -43.676 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: 2 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -427.854314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.854314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.880761 (E_RNA) where: Base-Base interactions energy: -289.868 where: short stacking energy: -129.954 Base-Backbone interact. energy: -0.103 local terms energy: -137.909497 where: bonds (distance) C4'-P energy: -27.439 bonds (distance) P-C4' energy: -25.315 flat angles C4'-P-C4' energy: -28.739 flat angles P-C4'-P energy: -19.839 tors. eta vs tors. theta energy: -36.578 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -345.792179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.792179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.872301 (E_RNA) where: Base-Base interactions energy: -231.479 where: short stacking energy: -95.882 Base-Backbone interact. energy: 0.262 local terms energy: -114.654984 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -23.901 flat angles C4'-P-C4' energy: -19.956 flat angles P-C4'-P energy: -15.790 tors. eta vs tors. theta energy: -29.410 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -321.242224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.242224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.591113 (E_RNA) where: Base-Base interactions energy: -212.593 where: short stacking energy: -111.233 Base-Backbone interact. energy: 0.683 local terms energy: -109.681460 where: bonds (distance) C4'-P energy: -22.719 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -27.788 flat angles P-C4'-P energy: -7.704 tors. eta vs tors. theta energy: -24.873 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: 9, replica: 6 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -290.093844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.093844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.271080 (E_RNA) where: Base-Base interactions energy: -186.354 where: short stacking energy: -96.533 Base-Backbone interact. energy: -0.163 local terms energy: -103.753228 where: bonds (distance) C4'-P energy: -18.966 bonds (distance) P-C4' energy: -24.099 flat angles C4'-P-C4' energy: -23.012 flat angles P-C4'-P energy: -18.498 tors. eta vs tors. theta energy: -19.178 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: 9 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -294.824876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.824876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.895302 (E_RNA) where: Base-Base interactions energy: -188.881 where: short stacking energy: -89.861 Base-Backbone interact. energy: -0.469 local terms energy: -105.545532 where: bonds (distance) C4'-P energy: -14.132 bonds (distance) P-C4' energy: -32.477 flat angles C4'-P-C4' energy: -21.762 flat angles P-C4'-P energy: -14.922 tors. eta vs tors. theta energy: -22.252 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -483.625719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.625719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.845235 (E_RNA) where: Base-Base interactions energy: -321.652 where: short stacking energy: -149.738 Base-Backbone interact. energy: -0.320 local terms energy: -161.873368 where: bonds (distance) C4'-P energy: -31.044 bonds (distance) P-C4' energy: -29.066 flat angles C4'-P-C4' energy: -32.578 flat angles P-C4'-P energy: -22.794 tors. eta vs tors. theta energy: -46.390 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: 2, replica: 8 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -484.253888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.253888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.253888 (E_RNA) where: Base-Base interactions energy: -329.799 where: short stacking energy: -149.258 Base-Backbone interact. energy: -0.003 local terms energy: -154.452297 where: bonds (distance) C4'-P energy: -29.976 bonds (distance) P-C4' energy: -26.211 flat angles C4'-P-C4' energy: -29.618 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: -44.898 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -475.206480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.206480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.419794 (E_RNA) where: Base-Base interactions energy: -330.078 where: short stacking energy: -151.181 Base-Backbone interact. energy: -0.106 local terms energy: -145.235767 where: bonds (distance) C4'-P energy: -24.374 bonds (distance) P-C4' energy: -26.955 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -20.628 tors. eta vs tors. theta energy: -42.385 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -471.396946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.396946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.396946 (E_RNA) where: Base-Base interactions energy: -326.045 where: short stacking energy: -148.868 Base-Backbone interact. energy: -1.363 local terms energy: -143.989221 where: bonds (distance) C4'-P energy: -21.586 bonds (distance) P-C4' energy: -25.120 flat angles C4'-P-C4' energy: -29.290 flat angles P-C4'-P energy: -23.001 tors. eta vs tors. theta energy: -44.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -452.156520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.156520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.168637 (E_RNA) where: Base-Base interactions energy: -317.752 where: short stacking energy: -139.173 Base-Backbone interact. energy: -0.151 local terms energy: -134.265055 where: bonds (distance) C4'-P energy: -28.071 bonds (distance) P-C4' energy: -20.075 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -15.902 tors. eta vs tors. theta energy: -40.940 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: 2 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -440.408240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.408240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.510404 (E_RNA) where: Base-Base interactions energy: -301.359 where: short stacking energy: -135.011 Base-Backbone interact. energy: -0.030 local terms energy: -139.121386 where: bonds (distance) C4'-P energy: -24.788 bonds (distance) P-C4' energy: -29.002 flat angles C4'-P-C4' energy: -30.047 flat angles P-C4'-P energy: -20.056 tors. eta vs tors. theta energy: -35.228 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: 10 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -372.497997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.497997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.595525 (E_RNA) where: Base-Base interactions energy: -244.765 where: short stacking energy: -108.473 Base-Backbone interact. energy: -0.167 local terms energy: -127.663757 where: bonds (distance) C4'-P energy: -27.260 bonds (distance) P-C4' energy: -24.460 flat angles C4'-P-C4' energy: -25.393 flat angles P-C4'-P energy: -19.854 tors. eta vs tors. theta energy: -30.696 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -398.466875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.466875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.617486 (E_RNA) where: Base-Base interactions energy: -265.398 where: short stacking energy: -112.905 Base-Backbone interact. energy: 0.724 local terms energy: -133.943086 where: bonds (distance) C4'-P energy: -27.582 bonds (distance) P-C4' energy: -24.058 flat angles C4'-P-C4' energy: -30.383 flat angles P-C4'-P energy: -19.105 tors. eta vs tors. theta energy: -32.815 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -317.119446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.119446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.667479 (E_RNA) where: Base-Base interactions energy: -220.983 where: short stacking energy: -103.460 Base-Backbone interact. energy: -0.663 local terms energy: -96.021410 where: bonds (distance) C4'-P energy: -18.679 bonds (distance) P-C4' energy: -18.794 flat angles C4'-P-C4' energy: -22.136 flat angles P-C4'-P energy: -12.411 tors. eta vs tors. theta energy: -24.002 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: 6 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -289.322611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.322611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.348392 (E_RNA) where: Base-Base interactions energy: -189.304 where: short stacking energy: -82.982 Base-Backbone interact. energy: -0.716 local terms energy: -99.328326 where: bonds (distance) C4'-P energy: -26.072 bonds (distance) P-C4' energy: -20.949 flat angles C4'-P-C4' energy: -27.057 flat angles P-C4'-P energy: -17.608 tors. eta vs tors. theta energy: -7.643 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: 7 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -487.268875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.268875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.303610 (E_RNA) where: Base-Base interactions energy: -335.790 where: short stacking energy: -151.651 Base-Backbone interact. energy: -0.097 local terms energy: -151.416373 where: bonds (distance) C4'-P energy: -29.193 bonds (distance) P-C4' energy: -28.178 flat angles C4'-P-C4' energy: -25.383 flat angles P-C4'-P energy: -23.377 tors. eta vs tors. theta energy: -45.286 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -490.602175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.602175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.675053 (E_RNA) where: Base-Base interactions energy: -341.176 where: short stacking energy: -158.870 Base-Backbone interact. energy: -0.616 local terms energy: -148.882465 where: bonds (distance) C4'-P energy: -25.728 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -32.192 flat angles P-C4'-P energy: -19.015 tors. eta vs tors. theta energy: -45.401 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -477.797759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.797759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.838988 (E_RNA) where: Base-Base interactions energy: -336.200 where: short stacking energy: -149.232 Base-Backbone interact. energy: -0.035 local terms energy: -141.603850 where: bonds (distance) C4'-P energy: -25.116 bonds (distance) P-C4' energy: -26.853 flat angles C4'-P-C4' energy: -27.593 flat angles P-C4'-P energy: -18.368 tors. eta vs tors. theta energy: -43.674 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -460.914300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.914300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.054537 (E_RNA) where: Base-Base interactions energy: -316.308 where: short stacking energy: -146.948 Base-Backbone interact. energy: -0.013 local terms energy: -144.733851 where: bonds (distance) C4'-P energy: -24.424 bonds (distance) P-C4' energy: -24.390 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -21.993 tors. eta vs tors. theta energy: -42.890 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: 3 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -462.345816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.345816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.366025 (E_RNA) where: Base-Base interactions energy: -331.338 where: short stacking energy: -148.485 Base-Backbone interact. energy: -0.622 local terms energy: -130.406422 where: bonds (distance) C4'-P energy: -21.118 bonds (distance) P-C4' energy: -22.145 flat angles C4'-P-C4' energy: -28.614 flat angles P-C4'-P energy: -18.545 tors. eta vs tors. theta energy: -39.986 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: 2 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -446.391573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.391573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.575340 (E_RNA) where: Base-Base interactions energy: -303.660 where: short stacking energy: -136.565 Base-Backbone interact. energy: -0.286 local terms energy: -142.628959 where: bonds (distance) C4'-P energy: -25.453 bonds (distance) P-C4' energy: -24.549 flat angles C4'-P-C4' energy: -31.574 flat angles P-C4'-P energy: -18.988 tors. eta vs tors. theta energy: -42.065 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: 455 Temperature: 1.200000 Total energy: -376.888334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.888334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.906466 (E_RNA) where: Base-Base interactions energy: -265.901 where: short stacking energy: -116.498 Base-Backbone interact. energy: -1.012 local terms energy: -109.993030 where: bonds (distance) C4'-P energy: -13.990 bonds (distance) P-C4' energy: -19.938 flat angles C4'-P-C4' energy: -25.182 flat angles P-C4'-P energy: -18.410 tors. eta vs tors. theta energy: -32.473 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -419.653078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.653078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.844968 (E_RNA) where: Base-Base interactions energy: -299.138 where: short stacking energy: -136.108 Base-Backbone interact. energy: -0.130 local terms energy: -120.576737 where: bonds (distance) C4'-P energy: -22.290 bonds (distance) P-C4' energy: -19.993 flat angles C4'-P-C4' energy: -28.465 flat angles P-C4'-P energy: -12.019 tors. eta vs tors. theta energy: -37.810 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -303.358885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.358885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.417891 (E_RNA) where: Base-Base interactions energy: -189.280 where: short stacking energy: -85.712 Base-Backbone interact. energy: -0.593 local terms energy: -113.543950 where: bonds (distance) C4'-P energy: -24.311 bonds (distance) P-C4' energy: -22.168 flat angles C4'-P-C4' energy: -25.398 flat angles P-C4'-P energy: -15.986 tors. eta vs tors. theta energy: -25.680 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: 6 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -269.187324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.187324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.327672 (E_RNA) where: Base-Base interactions energy: -176.083 where: short stacking energy: -74.649 Base-Backbone interact. energy: -0.806 local terms energy: -92.437931 where: bonds (distance) C4'-P energy: -22.185 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -24.249 flat angles P-C4'-P energy: -8.362 tors. eta vs tors. theta energy: -11.087 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: 7 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -493.052716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.052716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.130156 (E_RNA) where: Base-Base interactions energy: -340.288 where: short stacking energy: -156.478 Base-Backbone interact. energy: -0.005 local terms energy: -152.837071 where: bonds (distance) C4'-P energy: -21.352 bonds (distance) P-C4' energy: -29.413 flat angles C4'-P-C4' energy: -32.557 flat angles P-C4'-P energy: -23.601 tors. eta vs tors. theta energy: -45.913 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: 5 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -482.728380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.728380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.767251 (E_RNA) where: Base-Base interactions energy: -329.491 where: short stacking energy: -153.435 Base-Backbone interact. energy: -0.011 local terms energy: -153.265351 where: bonds (distance) C4'-P energy: -27.766 bonds (distance) P-C4' energy: -30.148 flat angles C4'-P-C4' energy: -30.195 flat angles P-C4'-P energy: -19.809 tors. eta vs tors. theta energy: -45.347 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: 1 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -465.949564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.949564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.121493 (E_RNA) where: Base-Base interactions energy: -327.919 where: short stacking energy: -151.485 Base-Backbone interact. energy: -0.051 local terms energy: -138.151248 where: bonds (distance) C4'-P energy: -19.364 bonds (distance) P-C4' energy: -28.576 flat angles C4'-P-C4' energy: -29.884 flat angles P-C4'-P energy: -18.541 tors. eta vs tors. theta energy: -41.786 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: 8 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -452.388078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.388078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.539335 (E_RNA) where: Base-Base interactions energy: -309.093 where: short stacking energy: -148.528 Base-Backbone interact. energy: -0.191 local terms energy: -143.255572 where: bonds (distance) C4'-P energy: -27.869 bonds (distance) P-C4' energy: -28.585 flat angles C4'-P-C4' energy: -28.726 flat angles P-C4'-P energy: -17.544 tors. eta vs tors. theta energy: -40.531 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: 456 Temperature: 1.100000 Total energy: -462.675300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.675300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.040469 (E_RNA) where: Base-Base interactions energy: -315.378 where: short stacking energy: -149.691 Base-Backbone interact. energy: -0.065 local terms energy: -147.597607 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -24.316 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -25.008 tors. eta vs tors. theta energy: -43.690 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: 6, replica: 3 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -444.745301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.745301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.748336 (E_RNA) where: Base-Base interactions energy: -304.646 where: short stacking energy: -141.580 Base-Backbone interact. energy: -0.217 local terms energy: -139.885316 where: bonds (distance) C4'-P energy: -22.908 bonds (distance) P-C4' energy: -21.099 flat angles C4'-P-C4' energy: -32.584 flat angles P-C4'-P energy: -17.254 tors. eta vs tors. theta energy: -46.040 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -404.235016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.235016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.343752 (E_RNA) where: Base-Base interactions energy: -270.911 where: short stacking energy: -122.833 Base-Backbone interact. energy: -0.600 local terms energy: -132.832216 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -30.195 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -33.944 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: 10 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -377.160487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.160487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.323909 (E_RNA) where: Base-Base interactions energy: -255.113 where: short stacking energy: -111.904 Base-Backbone interact. energy: -0.228 local terms energy: -121.982640 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -26.759 flat angles C4'-P-C4' energy: -28.582 flat angles P-C4'-P energy: -17.426 tors. eta vs tors. theta energy: -24.818 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -278.492912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.492912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.592983 (E_RNA) where: Base-Base interactions energy: -171.630 where: short stacking energy: -74.586 Base-Backbone interact. energy: -1.995 local terms energy: -104.968676 where: bonds (distance) C4'-P energy: -25.024 bonds (distance) P-C4' energy: -28.118 flat angles C4'-P-C4' energy: -23.000 flat angles P-C4'-P energy: -16.923 tors. eta vs tors. theta energy: -11.904 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -275.503431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.503431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.514701 (E_RNA) where: Base-Base interactions energy: -180.177 where: short stacking energy: -82.699 Base-Backbone interact. energy: 2.115 local terms energy: -97.452461 where: bonds (distance) C4'-P energy: -23.218 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -19.768 flat angles P-C4'-P energy: -12.948 tors. eta vs tors. theta energy: -15.899 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -497.123073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.123073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.193211 (E_RNA) where: Base-Base interactions energy: -336.780 where: short stacking energy: -158.827 Base-Backbone interact. energy: 0.476 local terms energy: -160.888546 where: bonds (distance) C4'-P energy: -29.752 bonds (distance) P-C4' energy: -28.024 flat angles C4'-P-C4' energy: -30.940 flat angles P-C4'-P energy: -24.876 tors. eta vs tors. theta energy: -47.296 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: 5 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -477.743787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.743787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.821434 (E_RNA) where: Base-Base interactions energy: -331.264 where: short stacking energy: -157.842 Base-Backbone interact. energy: -0.014 local terms energy: -146.544246 where: bonds (distance) C4'-P energy: -21.147 bonds (distance) P-C4' energy: -28.228 flat angles C4'-P-C4' energy: -30.294 flat angles P-C4'-P energy: -19.324 tors. eta vs tors. theta energy: -47.552 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: 1 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -470.313749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.313749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.421111 (E_RNA) where: Base-Base interactions energy: -319.497 where: short stacking energy: -140.465 Base-Backbone interact. energy: -0.273 local terms energy: -150.651465 where: bonds (distance) C4'-P energy: -26.339 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -26.532 tors. eta vs tors. theta energy: -41.160 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: 2 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -464.116949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.116949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.151885 (E_RNA) where: Base-Base interactions energy: -322.216 where: short stacking energy: -142.924 Base-Backbone interact. energy: -0.185 local terms energy: -141.751354 where: bonds (distance) C4'-P energy: -28.067 bonds (distance) P-C4' energy: -22.026 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -18.132 tors. eta vs tors. theta energy: -43.576 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: 8 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -445.828706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.828706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.869452 (E_RNA) where: Base-Base interactions energy: -312.213 where: short stacking energy: -137.215 Base-Backbone interact. energy: -0.539 local terms energy: -133.117925 where: bonds (distance) C4'-P energy: -26.706 bonds (distance) P-C4' energy: -18.030 flat angles C4'-P-C4' energy: -28.763 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: -38.671 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: 3 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -418.622097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.622097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.724658 (E_RNA) where: Base-Base interactions energy: -281.904 where: short stacking energy: -135.270 Base-Backbone interact. energy: -0.150 local terms energy: -136.670550 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -26.239 flat angles C4'-P-C4' energy: -28.510 flat angles P-C4'-P energy: -17.765 tors. eta vs tors. theta energy: -37.818 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -394.153632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.153632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.173021 (E_RNA) where: Base-Base interactions energy: -260.299 where: short stacking energy: -113.832 Base-Backbone interact. energy: -0.023 local terms energy: -133.851589 where: bonds (distance) C4'-P energy: -28.127 bonds (distance) P-C4' energy: -24.544 flat angles C4'-P-C4' energy: -24.717 flat angles P-C4'-P energy: -19.435 tors. eta vs tors. theta energy: -37.029 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -390.264964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.264964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.307657 (E_RNA) where: Base-Base interactions energy: -258.638 where: short stacking energy: -113.737 Base-Backbone interact. energy: 1.129 local terms energy: -132.798166 where: bonds (distance) C4'-P energy: -30.546 bonds (distance) P-C4' energy: -25.030 flat angles C4'-P-C4' energy: -22.746 flat angles P-C4'-P energy: -17.731 tors. eta vs tors. theta energy: -36.746 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: 6 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -290.066959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.066959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.097849 (E_RNA) where: Base-Base interactions energy: -198.485 where: short stacking energy: -74.515 Base-Backbone interact. energy: -0.779 local terms energy: -90.834367 where: bonds (distance) C4'-P energy: -17.105 bonds (distance) P-C4' energy: -29.577 flat angles C4'-P-C4' energy: -16.535 flat angles P-C4'-P energy: -13.897 tors. eta vs tors. theta energy: -13.720 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: 9 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -302.936195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.936195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.162392 (E_RNA) where: Base-Base interactions energy: -201.263 where: short stacking energy: -95.621 Base-Backbone interact. energy: 0.744 local terms energy: -102.643496 where: bonds (distance) C4'-P energy: -23.943 bonds (distance) P-C4' energy: -17.672 flat angles C4'-P-C4' energy: -19.344 flat angles P-C4'-P energy: -13.511 tors. eta vs tors. theta energy: -28.174 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -486.444489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.444489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.484297 (E_RNA) where: Base-Base interactions energy: -329.812 where: short stacking energy: -152.081 Base-Backbone interact. energy: -0.012 local terms energy: -156.660176 where: bonds (distance) C4'-P energy: -29.161 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -28.599 flat angles P-C4'-P energy: -25.417 tors. eta vs tors. theta energy: -46.043 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: 458 Temperature: 0.950000 Total energy: -485.632677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.632677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.791607 (E_RNA) where: Base-Base interactions energy: -333.417 where: short stacking energy: -150.529 Base-Backbone interact. energy: -0.017 local terms energy: -152.357354 where: bonds (distance) C4'-P energy: -27.736 bonds (distance) P-C4' energy: -23.446 flat angles C4'-P-C4' energy: -34.637 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: -45.546 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: 458 Temperature: 1.000000 Total energy: -469.009089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.009089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.050538 (E_RNA) where: Base-Base interactions energy: -315.063 where: short stacking energy: -148.080 Base-Backbone interact. energy: -0.523 local terms energy: -153.464325 where: bonds (distance) C4'-P energy: -31.035 bonds (distance) P-C4' energy: -28.156 flat angles C4'-P-C4' energy: -25.721 flat angles P-C4'-P energy: -25.560 tors. eta vs tors. theta energy: -42.992 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -474.307509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.307509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.314296 (E_RNA) where: Base-Base interactions energy: -325.775 where: short stacking energy: -148.935 Base-Backbone interact. energy: -0.016 local terms energy: -148.522759 where: bonds (distance) C4'-P energy: -28.924 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -19.883 tors. eta vs tors. theta energy: -44.458 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -443.206001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.206001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.303965 (E_RNA) where: Base-Base interactions energy: -302.118 where: short stacking energy: -123.594 Base-Backbone interact. energy: -0.103 local terms energy: -141.082857 where: bonds (distance) C4'-P energy: -29.395 bonds (distance) P-C4' energy: -19.872 flat angles C4'-P-C4' energy: -30.225 flat angles P-C4'-P energy: -16.611 tors. eta vs tors. theta energy: -44.979 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: 8 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -452.989593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.989593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.084282 (E_RNA) where: Base-Base interactions energy: -307.498 where: short stacking energy: -144.534 Base-Backbone interact. energy: 0.684 local terms energy: -146.270351 where: bonds (distance) C4'-P energy: -28.610 bonds (distance) P-C4' energy: -19.923 flat angles C4'-P-C4' energy: -31.278 flat angles P-C4'-P energy: -20.877 tors. eta vs tors. theta energy: -45.583 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: 10 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -384.073829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.073829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.194841 (E_RNA) where: Base-Base interactions energy: -266.313 where: short stacking energy: -119.583 Base-Backbone interact. energy: -0.109 local terms energy: -117.772338 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -13.111 flat angles C4'-P-C4' energy: -28.169 flat angles P-C4'-P energy: -15.911 tors. eta vs tors. theta energy: -35.597 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: 4 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -373.262780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.262780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.366208 (E_RNA) where: Base-Base interactions energy: -254.082 where: short stacking energy: -112.494 Base-Backbone interact. energy: -0.696 local terms energy: -118.588297 where: bonds (distance) C4'-P energy: -15.301 bonds (distance) P-C4' energy: -21.672 flat angles C4'-P-C4' energy: -32.665 flat angles P-C4'-P energy: -17.805 tors. eta vs tors. theta energy: -31.145 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -317.600353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.600353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.719107 (E_RNA) where: Base-Base interactions energy: -205.137 where: short stacking energy: -93.802 Base-Backbone interact. energy: -0.290 local terms energy: -112.291681 where: bonds (distance) C4'-P energy: -27.396 bonds (distance) P-C4' energy: -22.518 flat angles C4'-P-C4' energy: -21.493 flat angles P-C4'-P energy: -16.893 tors. eta vs tors. theta energy: -23.992 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -277.934011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.934011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.934011 (E_RNA) where: Base-Base interactions energy: -177.829 where: short stacking energy: -77.372 Base-Backbone interact. energy: -0.320 local terms energy: -99.785200 where: bonds (distance) C4'-P energy: -26.477 bonds (distance) P-C4' energy: -16.106 flat angles C4'-P-C4' energy: -27.101 flat angles P-C4'-P energy: -12.512 tors. eta vs tors. theta energy: -17.589 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -486.510443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.510443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.562308 (E_RNA) where: Base-Base interactions energy: -330.187 where: short stacking energy: -148.913 Base-Backbone interact. energy: -0.165 local terms energy: -156.209838 where: bonds (distance) C4'-P energy: -29.449 bonds (distance) P-C4' energy: -28.672 flat angles C4'-P-C4' energy: -30.007 flat angles P-C4'-P energy: -25.122 tors. eta vs tors. theta energy: -42.960 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: 1 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -490.747658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.747658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.747658 (E_RNA) where: Base-Base interactions energy: -329.434 where: short stacking energy: -162.540 Base-Backbone interact. energy: -0.012 local terms energy: -161.301251 where: bonds (distance) C4'-P energy: -29.652 bonds (distance) P-C4' energy: -27.689 flat angles C4'-P-C4' energy: -32.598 flat angles P-C4'-P energy: -22.455 tors. eta vs tors. theta energy: -48.907 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -481.558612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.558612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.617847 (E_RNA) where: Base-Base interactions energy: -323.659 where: short stacking energy: -153.988 Base-Backbone interact. energy: -0.213 local terms energy: -157.746073 where: bonds (distance) C4'-P energy: -31.992 bonds (distance) P-C4' energy: -28.648 flat angles C4'-P-C4' energy: -31.092 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -46.995 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: 3 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -419.345891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.345891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.447264 (E_RNA) where: Base-Base interactions energy: -277.213 where: short stacking energy: -135.709 Base-Backbone interact. energy: -0.259 local terms energy: -141.975373 where: bonds (distance) C4'-P energy: -29.263 bonds (distance) P-C4' energy: -22.602 flat angles C4'-P-C4' energy: -27.682 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -39.291 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: 2 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -459.288623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.288623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.331370 (E_RNA) where: Base-Base interactions energy: -317.425 where: short stacking energy: -137.861 Base-Backbone interact. energy: -1.482 local terms energy: -140.424947 where: bonds (distance) C4'-P energy: -24.706 bonds (distance) P-C4' energy: -15.294 flat angles C4'-P-C4' energy: -31.976 flat angles P-C4'-P energy: -23.378 tors. eta vs tors. theta energy: -45.072 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: 8 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -416.075118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.075118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.075118 (E_RNA) where: Base-Base interactions energy: -278.804 where: short stacking energy: -140.791 Base-Backbone interact. energy: -0.428 local terms energy: -136.842891 where: bonds (distance) C4'-P energy: -19.292 bonds (distance) P-C4' energy: -24.503 flat angles C4'-P-C4' energy: -32.832 flat angles P-C4'-P energy: -19.315 tors. eta vs tors. theta energy: -40.901 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -390.418815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.418815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.439879 (E_RNA) where: Base-Base interactions energy: -254.638 where: short stacking energy: -113.509 Base-Backbone interact. energy: -1.002 local terms energy: -134.800550 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -28.360 flat angles C4'-P-C4' energy: -28.320 flat angles P-C4'-P energy: -18.014 tors. eta vs tors. theta energy: -36.449 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: 4 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -389.049590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.049590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.049590 (E_RNA) where: Base-Base interactions energy: -265.777 where: short stacking energy: -122.538 Base-Backbone interact. energy: -0.151 local terms energy: -123.121139 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -21.346 flat angles C4'-P-C4' energy: -24.434 flat angles P-C4'-P energy: -16.418 tors. eta vs tors. theta energy: -36.303 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: 9, replica: 9 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -313.288599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.288599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.522056 (E_RNA) where: Base-Base interactions energy: -204.711 where: short stacking energy: -96.214 Base-Backbone interact. energy: -0.265 local terms energy: -108.546174 where: bonds (distance) C4'-P energy: -24.411 bonds (distance) P-C4' energy: -29.470 flat angles C4'-P-C4' energy: -19.887 flat angles P-C4'-P energy: -16.164 tors. eta vs tors. theta energy: -18.615 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: 6 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -302.387119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.387119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.629829 (E_RNA) where: Base-Base interactions energy: -204.235 where: short stacking energy: -88.919 Base-Backbone interact. energy: -0.505 local terms energy: -97.889704 where: bonds (distance) C4'-P energy: -18.936 bonds (distance) P-C4' energy: -26.849 flat angles C4'-P-C4' energy: -23.468 flat angles P-C4'-P energy: -14.436 tors. eta vs tors. theta energy: -14.202 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -503.120939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.120939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.199677 (E_RNA) where: Base-Base interactions energy: -338.943 where: short stacking energy: -163.186 Base-Backbone interact. energy: -0.129 local terms energy: -164.127939 where: bonds (distance) C4'-P energy: -30.021 bonds (distance) P-C4' energy: -28.357 flat angles C4'-P-C4' energy: -31.258 flat angles P-C4'-P energy: -26.466 tors. eta vs tors. theta energy: -48.026 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: 460 Temperature: 0.950000 Total energy: -485.308166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.308166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.378179 (E_RNA) where: Base-Base interactions energy: -328.028 where: short stacking energy: -156.115 Base-Backbone interact. energy: -2.554 local terms energy: -154.796068 where: bonds (distance) C4'-P energy: -27.321 bonds (distance) P-C4' energy: -27.736 flat angles C4'-P-C4' energy: -29.548 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -49.161 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: 460 Temperature: 1.000000 Total energy: -475.049892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.049892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.213337 (E_RNA) where: Base-Base interactions energy: -318.894 where: short stacking energy: -155.302 Base-Backbone interact. energy: -0.026 local terms energy: -156.292583 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -29.264 flat angles C4'-P-C4' energy: -31.827 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -46.777 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -458.326773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.326773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.440177 (E_RNA) where: Base-Base interactions energy: -312.443 where: short stacking energy: -147.948 Base-Backbone interact. energy: -0.041 local terms energy: -145.955781 where: bonds (distance) C4'-P energy: -29.650 bonds (distance) P-C4' energy: -26.789 flat angles C4'-P-C4' energy: -23.994 flat angles P-C4'-P energy: -21.744 tors. eta vs tors. theta energy: -43.780 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -452.011206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.011206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.153278 (E_RNA) where: Base-Base interactions energy: -308.161 where: short stacking energy: -137.770 Base-Backbone interact. energy: -0.425 local terms energy: -143.567016 where: bonds (distance) C4'-P energy: -27.922 bonds (distance) P-C4' energy: -29.607 flat angles C4'-P-C4' energy: -26.763 flat angles P-C4'-P energy: -17.184 tors. eta vs tors. theta energy: -42.091 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: 460 Temperature: 1.150000 Total energy: -409.904709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.904709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.110969 (E_RNA) where: Base-Base interactions energy: -275.384 where: short stacking energy: -128.536 Base-Backbone interact. energy: -0.063 local terms energy: -134.664173 where: bonds (distance) C4'-P energy: -21.559 bonds (distance) P-C4' energy: -25.460 flat angles C4'-P-C4' energy: -25.276 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -39.403 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: 7, replica: 10 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -400.300075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.300075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.415532 (E_RNA) where: Base-Base interactions energy: -281.866 where: short stacking energy: -121.642 Base-Backbone interact. energy: -0.243 local terms energy: -118.306221 where: bonds (distance) C4'-P energy: -19.042 bonds (distance) P-C4' energy: -24.799 flat angles C4'-P-C4' energy: -27.851 flat angles P-C4'-P energy: -18.354 tors. eta vs tors. theta energy: -28.262 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: 4 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -384.682576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.682576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.731410 (E_RNA) where: Base-Base interactions energy: -265.276 where: short stacking energy: -124.066 Base-Backbone interact. energy: -0.175 local terms energy: -119.280356 where: bonds (distance) C4'-P energy: -24.524 bonds (distance) P-C4' energy: -22.585 flat angles C4'-P-C4' energy: -28.545 flat angles P-C4'-P energy: -17.568 tors. eta vs tors. theta energy: -26.058 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: 6 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -321.014706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.014706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.045677 (E_RNA) where: Base-Base interactions energy: -211.888 where: short stacking energy: -91.793 Base-Backbone interact. energy: -0.320 local terms energy: -108.836998 where: bonds (distance) C4'-P energy: -26.103 bonds (distance) P-C4' energy: -17.794 flat angles C4'-P-C4' energy: -25.830 flat angles P-C4'-P energy: -16.023 tors. eta vs tors. theta energy: -23.087 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: 9 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -283.203483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.203483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.285036 (E_RNA) where: Base-Base interactions energy: -189.130 where: short stacking energy: -88.543 Base-Backbone interact. energy: -0.161 local terms energy: -93.993791 where: bonds (distance) C4'-P energy: -20.315 bonds (distance) P-C4' energy: -20.062 flat angles C4'-P-C4' energy: -17.705 flat angles P-C4'-P energy: -17.267 tors. eta vs tors. theta energy: -18.645 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -490.151604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.151604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.213971 (E_RNA) where: Base-Base interactions energy: -336.984 where: short stacking energy: -157.059 Base-Backbone interact. energy: -1.073 local terms energy: -152.156854 where: bonds (distance) C4'-P energy: -23.391 bonds (distance) P-C4' energy: -28.072 flat angles C4'-P-C4' energy: -33.074 flat angles P-C4'-P energy: -21.236 tors. eta vs tors. theta energy: -46.383 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -482.321785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.321785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.359488 (E_RNA) where: Base-Base interactions energy: -333.053 where: short stacking energy: -157.929 Base-Backbone interact. energy: -0.095 local terms energy: -149.211954 where: bonds (distance) C4'-P energy: -29.284 bonds (distance) P-C4' energy: -21.548 flat angles C4'-P-C4' energy: -29.987 flat angles P-C4'-P energy: -21.394 tors. eta vs tors. theta energy: -46.999 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: 5 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -480.825233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.825233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.031238 (E_RNA) where: Base-Base interactions energy: -328.840 where: short stacking energy: -150.377 Base-Backbone interact. energy: -0.139 local terms energy: -152.052298 where: bonds (distance) C4'-P energy: -25.777 bonds (distance) P-C4' energy: -28.685 flat angles C4'-P-C4' energy: -30.420 flat angles P-C4'-P energy: -22.172 tors. eta vs tors. theta energy: -44.999 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: 461 Temperature: 1.050000 Total energy: -460.969603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.969603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.434099 (E_RNA) where: Base-Base interactions energy: -320.320 where: short stacking energy: -155.999 Base-Backbone interact. energy: 0.329 local terms energy: -141.442419 where: bonds (distance) C4'-P energy: -19.692 bonds (distance) P-C4' energy: -26.366 flat angles C4'-P-C4' energy: -28.386 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: -45.421 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: 5, replica: 2 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -440.514884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.514884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.741250 (E_RNA) where: Base-Base interactions energy: -306.080 where: short stacking energy: -134.530 Base-Backbone interact. energy: -0.981 local terms energy: -133.679593 where: bonds (distance) C4'-P energy: -22.814 bonds (distance) P-C4' energy: -27.126 flat angles C4'-P-C4' energy: -28.268 flat angles P-C4'-P energy: -17.444 tors. eta vs tors. theta energy: -38.027 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: 10 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -412.437510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.437510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.470485 (E_RNA) where: Base-Base interactions energy: -288.641 where: short stacking energy: -130.362 Base-Backbone interact. energy: 0.554 local terms energy: -124.383320 where: bonds (distance) C4'-P energy: -19.710 bonds (distance) P-C4' energy: -23.258 flat angles C4'-P-C4' energy: -26.379 flat angles P-C4'-P energy: -18.067 tors. eta vs tors. theta energy: -36.970 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: 461 Temperature: 1.200000 Total energy: -416.454664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.454664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.504674 (E_RNA) where: Base-Base interactions energy: -280.613 where: short stacking energy: -124.431 Base-Backbone interact. energy: -0.688 local terms energy: -135.204087 where: bonds (distance) C4'-P energy: -29.362 bonds (distance) P-C4' energy: -31.456 flat angles C4'-P-C4' energy: -23.559 flat angles P-C4'-P energy: -16.253 tors. eta vs tors. theta energy: -34.574 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -378.553087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.553087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.556473 (E_RNA) where: Base-Base interactions energy: -279.130 where: short stacking energy: -116.761 Base-Backbone interact. energy: 4.123 local terms energy: -103.548988 where: bonds (distance) C4'-P energy: -13.392 bonds (distance) P-C4' energy: -19.573 flat angles C4'-P-C4' energy: -26.814 flat angles P-C4'-P energy: -13.186 tors. eta vs tors. theta energy: -30.584 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -311.213814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.213814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.269007 (E_RNA) where: Base-Base interactions energy: -201.348 where: short stacking energy: -94.390 Base-Backbone interact. energy: 0.843 local terms energy: -110.763426 where: bonds (distance) C4'-P energy: -21.948 bonds (distance) P-C4' energy: -28.045 flat angles C4'-P-C4' energy: -28.580 flat angles P-C4'-P energy: -13.535 tors. eta vs tors. theta energy: -18.656 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: 9 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -294.049296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.049296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.444433 (E_RNA) where: Base-Base interactions energy: -216.843 where: short stacking energy: -91.604 Base-Backbone interact. energy: -0.458 local terms energy: -77.143235 where: bonds (distance) C4'-P energy: -17.067 bonds (distance) P-C4' energy: -18.164 flat angles C4'-P-C4' energy: -22.130 flat angles P-C4'-P energy: -4.131 tors. eta vs tors. theta energy: -15.651 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: 1, replica: 1 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -493.958964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.958964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.022578 (E_RNA) where: Base-Base interactions energy: -335.734 where: short stacking energy: -151.163 Base-Backbone interact. energy: -0.631 local terms energy: -157.657631 where: bonds (distance) C4'-P energy: -27.830 bonds (distance) P-C4' energy: -27.788 flat angles C4'-P-C4' energy: -33.572 flat angles P-C4'-P energy: -23.520 tors. eta vs tors. theta energy: -44.948 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: 7 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -484.595796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.595796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.627203 (E_RNA) where: Base-Base interactions energy: -337.186 where: short stacking energy: -156.017 Base-Backbone interact. energy: -0.099 local terms energy: -147.342058 where: bonds (distance) C4'-P energy: -22.767 bonds (distance) P-C4' energy: -27.979 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -20.463 tors. eta vs tors. theta energy: -46.275 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: 3 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -472.797882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.797882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.797882 (E_RNA) where: Base-Base interactions energy: -321.146 where: short stacking energy: -141.706 Base-Backbone interact. energy: -0.112 local terms energy: -151.540522 where: bonds (distance) C4'-P energy: -30.733 bonds (distance) P-C4' energy: -31.054 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: -38.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -474.473543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.473543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.630058 (E_RNA) where: Base-Base interactions energy: -327.499 where: short stacking energy: -154.672 Base-Backbone interact. energy: -0.780 local terms energy: -146.351161 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -23.781 flat angles C4'-P-C4' energy: -30.010 flat angles P-C4'-P energy: -22.821 tors. eta vs tors. theta energy: -46.196 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: 5, replica: 10 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -436.238561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.238561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.249619 (E_RNA) where: Base-Base interactions energy: -300.589 where: short stacking energy: -134.000 Base-Backbone interact. energy: -0.396 local terms energy: -135.265510 where: bonds (distance) C4'-P energy: -29.262 bonds (distance) P-C4' energy: -16.722 flat angles C4'-P-C4' energy: -27.417 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -39.392 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: 462 Temperature: 1.150000 Total energy: -396.860225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.860225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.036607 (E_RNA) where: Base-Base interactions energy: -259.527 where: short stacking energy: -115.812 Base-Backbone interact. energy: -0.151 local terms energy: -137.358054 where: bonds (distance) C4'-P energy: -22.196 bonds (distance) P-C4' energy: -29.586 flat angles C4'-P-C4' energy: -28.648 flat angles P-C4'-P energy: -22.795 tors. eta vs tors. theta energy: -34.134 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -383.953287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.953287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.148344 (E_RNA) where: Base-Base interactions energy: -263.553 where: short stacking energy: -117.515 Base-Backbone interact. energy: -0.833 local terms energy: -119.761718 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -23.231 flat angles C4'-P-C4' energy: -23.862 flat angles P-C4'-P energy: -17.932 tors. eta vs tors. theta energy: -30.270 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -409.786909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.786909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.930158 (E_RNA) where: Base-Base interactions energy: -286.702 where: short stacking energy: -119.078 Base-Backbone interact. energy: -0.129 local terms energy: -123.099597 where: bonds (distance) C4'-P energy: -21.749 bonds (distance) P-C4' energy: -25.490 flat angles C4'-P-C4' energy: -26.178 flat angles P-C4'-P energy: -16.954 tors. eta vs tors. theta energy: -32.730 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -306.973523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.973523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.041209 (E_RNA) where: Base-Base interactions energy: -215.815 where: short stacking energy: -89.673 Base-Backbone interact. energy: 1.375 local terms energy: -92.601886 where: bonds (distance) C4'-P energy: -23.104 bonds (distance) P-C4' energy: -23.995 flat angles C4'-P-C4' energy: -19.264 flat angles P-C4'-P energy: -12.909 tors. eta vs tors. theta energy: -13.331 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: 6 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -312.626882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.626882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.777021 (E_RNA) where: Base-Base interactions energy: -218.526 where: short stacking energy: -92.981 Base-Backbone interact. energy: -0.203 local terms energy: -94.047502 where: bonds (distance) C4'-P energy: -18.033 bonds (distance) P-C4' energy: -17.960 flat angles C4'-P-C4' energy: -22.274 flat angles P-C4'-P energy: -15.752 tors. eta vs tors. theta energy: -20.029 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -483.134677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.134677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.319192 (E_RNA) where: Base-Base interactions energy: -333.440 where: short stacking energy: -151.607 Base-Backbone interact. energy: -0.321 local terms energy: -149.558873 where: bonds (distance) C4'-P energy: -26.813 bonds (distance) P-C4' energy: -27.481 flat angles C4'-P-C4' energy: -29.744 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -45.140 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: 3 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -480.452203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.452203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.452203 (E_RNA) where: Base-Base interactions energy: -327.471 where: short stacking energy: -155.535 Base-Backbone interact. energy: -0.057 local terms energy: -152.924188 where: bonds (distance) C4'-P energy: -25.376 bonds (distance) P-C4' energy: -27.736 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -47.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -472.990587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.990587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.122526 (E_RNA) where: Base-Base interactions energy: -327.517 where: short stacking energy: -147.381 Base-Backbone interact. energy: -0.044 local terms energy: -145.561618 where: bonds (distance) C4'-P energy: -25.347 bonds (distance) P-C4' energy: -25.823 flat angles C4'-P-C4' energy: -28.975 flat angles P-C4'-P energy: -19.354 tors. eta vs tors. theta energy: -46.063 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: 463 Temperature: 1.050000 Total energy: -485.288897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.288897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.407754 (E_RNA) where: Base-Base interactions energy: -326.676 where: short stacking energy: -149.375 Base-Backbone interact. energy: -0.017 local terms energy: -158.714492 where: bonds (distance) C4'-P energy: -29.823 bonds (distance) P-C4' energy: -28.299 flat angles C4'-P-C4' energy: -32.451 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: -45.032 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: 463 Temperature: 1.100000 Total energy: -450.294946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.294946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.314744 (E_RNA) where: Base-Base interactions energy: -326.102 where: short stacking energy: -146.010 Base-Backbone interact. energy: -0.210 local terms energy: -124.002762 where: bonds (distance) C4'-P energy: -22.313 bonds (distance) P-C4' energy: -18.388 flat angles C4'-P-C4' energy: -28.653 flat angles P-C4'-P energy: -14.288 tors. eta vs tors. theta energy: -40.361 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: 6, replica: 2 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -398.849612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.849612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.992095 (E_RNA) where: Base-Base interactions energy: -281.971 where: short stacking energy: -126.652 Base-Backbone interact. energy: -0.238 local terms energy: -116.783886 where: bonds (distance) C4'-P energy: -26.672 bonds (distance) P-C4' energy: -20.418 flat angles C4'-P-C4' energy: -14.369 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -34.822 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: 8 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -368.650032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.650032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.822681 (E_RNA) where: Base-Base interactions energy: -248.324 where: short stacking energy: -109.216 Base-Backbone interact. energy: -0.392 local terms energy: -120.106265 where: bonds (distance) C4'-P energy: -20.902 bonds (distance) P-C4' energy: -24.155 flat angles C4'-P-C4' energy: -26.435 flat angles P-C4'-P energy: -12.647 tors. eta vs tors. theta energy: -35.968 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: 4 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -391.781682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.781682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.993964 (E_RNA) where: Base-Base interactions energy: -278.818 where: short stacking energy: -120.809 Base-Backbone interact. energy: -0.227 local terms energy: -112.949309 where: bonds (distance) C4'-P energy: -16.986 bonds (distance) P-C4' energy: -12.680 flat angles C4'-P-C4' energy: -25.572 flat angles P-C4'-P energy: -20.843 tors. eta vs tors. theta energy: -36.868 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: 463 Temperature: 1.300000 Total energy: -305.005321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.005321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.036056 (E_RNA) where: Base-Base interactions energy: -199.252 where: short stacking energy: -84.414 Base-Backbone interact. energy: 0.027 local terms energy: -105.810529 where: bonds (distance) C4'-P energy: -20.101 bonds (distance) P-C4' energy: -22.757 flat angles C4'-P-C4' energy: -26.456 flat angles P-C4'-P energy: -17.173 tors. eta vs tors. theta energy: -19.324 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: 6 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -282.040716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.040716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.160076 (E_RNA) where: Base-Base interactions energy: -189.320 where: short stacking energy: -81.646 Base-Backbone interact. energy: -0.367 local terms energy: -92.473105 where: bonds (distance) C4'-P energy: -28.386 bonds (distance) P-C4' energy: -21.219 flat angles C4'-P-C4' energy: -20.902 flat angles P-C4'-P energy: -12.387 tors. eta vs tors. theta energy: -9.579 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: 3 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -492.409654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.409654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.453279 (E_RNA) where: Base-Base interactions energy: -340.439 where: short stacking energy: -157.545 Base-Backbone interact. energy: 0.316 local terms energy: -152.330303 where: bonds (distance) C4'-P energy: -25.662 bonds (distance) P-C4' energy: -30.142 flat angles C4'-P-C4' energy: -31.156 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: -43.393 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: 464 Temperature: 0.950000 Total energy: -470.365045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.365045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.520978 (E_RNA) where: Base-Base interactions energy: -324.477 where: short stacking energy: -153.700 Base-Backbone interact. energy: -0.280 local terms energy: -145.764382 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -26.037 flat angles C4'-P-C4' energy: -30.727 flat angles P-C4'-P energy: -17.653 tors. eta vs tors. theta energy: -48.211 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -476.023869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.023869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.080240 (E_RNA) where: Base-Base interactions energy: -325.457 where: short stacking energy: -145.381 Base-Backbone interact. energy: 0.382 local terms energy: -151.005752 where: bonds (distance) C4'-P energy: -29.085 bonds (distance) P-C4' energy: -23.856 flat angles C4'-P-C4' energy: -31.930 flat angles P-C4'-P energy: -24.972 tors. eta vs tors. theta energy: -41.163 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -462.939048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.939048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.131591 (E_RNA) where: Base-Base interactions energy: -321.159 where: short stacking energy: -145.311 Base-Backbone interact. energy: -0.542 local terms energy: -141.430516 where: bonds (distance) C4'-P energy: -19.878 bonds (distance) P-C4' energy: -28.924 flat angles C4'-P-C4' energy: -28.593 flat angles P-C4'-P energy: -20.430 tors. eta vs tors. theta energy: -43.605 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -429.710362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.710362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.747192 (E_RNA) where: Base-Base interactions energy: -288.857 where: short stacking energy: -130.476 Base-Backbone interact. energy: 0.785 local terms energy: -141.675497 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -26.659 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -24.901 tors. eta vs tors. theta energy: -36.810 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: 10 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -441.900564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.900564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.926028 (E_RNA) where: Base-Base interactions energy: -305.383 where: short stacking energy: -139.004 Base-Backbone interact. energy: -0.125 local terms energy: -136.418030 where: bonds (distance) C4'-P energy: -21.198 bonds (distance) P-C4' energy: -28.735 flat angles C4'-P-C4' energy: -26.835 flat angles P-C4'-P energy: -19.792 tors. eta vs tors. theta energy: -39.857 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -417.875311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.875311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.933371 (E_RNA) where: Base-Base interactions energy: -296.073 where: short stacking energy: -127.261 Base-Backbone interact. energy: -1.349 local terms energy: -120.510759 where: bonds (distance) C4'-P energy: -19.541 bonds (distance) P-C4' energy: -19.187 flat angles C4'-P-C4' energy: -27.181 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -34.618 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -387.382314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.382314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.478428 (E_RNA) where: Base-Base interactions energy: -265.163 where: short stacking energy: -119.765 Base-Backbone interact. energy: -0.379 local terms energy: -121.936169 where: bonds (distance) C4'-P energy: -20.222 bonds (distance) P-C4' energy: -26.520 flat angles C4'-P-C4' energy: -26.397 flat angles P-C4'-P energy: -18.226 tors. eta vs tors. theta energy: -30.571 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -302.839930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.839930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.839930 (E_RNA) where: Base-Base interactions energy: -196.545 where: short stacking energy: -83.846 Base-Backbone interact. energy: -0.917 local terms energy: -105.377319 where: bonds (distance) C4'-P energy: -19.511 bonds (distance) P-C4' energy: -29.128 flat angles C4'-P-C4' energy: -23.824 flat angles P-C4'-P energy: -14.673 tors. eta vs tors. theta energy: -18.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -288.088183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.088183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.204713 (E_RNA) where: Base-Base interactions energy: -197.529 where: short stacking energy: -85.269 Base-Backbone interact. energy: 2.035 local terms energy: -92.711052 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -16.216 flat angles C4'-P-C4' energy: -18.230 flat angles P-C4'-P energy: -12.262 tors. eta vs tors. theta energy: -19.002 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: 1, replica: 3 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -478.855288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.855288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.904473 (E_RNA) where: Base-Base interactions energy: -328.403 where: short stacking energy: -139.935 Base-Backbone interact. energy: -0.090 local terms energy: -150.411759 where: bonds (distance) C4'-P energy: -24.283 bonds (distance) P-C4' energy: -28.298 flat angles C4'-P-C4' energy: -30.848 flat angles P-C4'-P energy: -25.463 tors. eta vs tors. theta energy: -41.519 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: 465 Temperature: 0.950000 Total energy: -487.093164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.093164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.349277 (E_RNA) where: Base-Base interactions energy: -335.960 where: short stacking energy: -150.186 Base-Backbone interact. energy: -0.422 local terms energy: -150.967541 where: bonds (distance) C4'-P energy: -24.212 bonds (distance) P-C4' energy: -28.085 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -45.190 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: 5 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -470.118306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.118306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.244070 (E_RNA) where: Base-Base interactions energy: -330.493 where: short stacking energy: -147.948 Base-Backbone interact. energy: -0.224 local terms energy: -139.527446 where: bonds (distance) C4'-P energy: -23.649 bonds (distance) P-C4' energy: -22.226 flat angles C4'-P-C4' energy: -30.972 flat angles P-C4'-P energy: -23.042 tors. eta vs tors. theta energy: -39.638 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -473.348257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.348257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.490697 (E_RNA) where: Base-Base interactions energy: -330.214 where: short stacking energy: -154.778 Base-Backbone interact. energy: -0.043 local terms energy: -143.233281 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -24.505 flat angles C4'-P-C4' energy: -28.242 flat angles P-C4'-P energy: -18.489 tors. eta vs tors. theta energy: -45.813 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -429.719608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.719608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.746261 (E_RNA) where: Base-Base interactions energy: -292.142 where: short stacking energy: -134.532 Base-Backbone interact. energy: -0.047 local terms energy: -137.557820 where: bonds (distance) C4'-P energy: -29.891 bonds (distance) P-C4' energy: -20.674 flat angles C4'-P-C4' energy: -25.777 flat angles P-C4'-P energy: -21.300 tors. eta vs tors. theta energy: -39.916 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: 465 Temperature: 1.150000 Total energy: -440.002832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.002832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.002832 (E_RNA) where: Base-Base interactions energy: -298.436 where: short stacking energy: -130.992 Base-Backbone interact. energy: -0.463 local terms energy: -141.103854 where: bonds (distance) C4'-P energy: -24.750 bonds (distance) P-C4' energy: -25.999 flat angles C4'-P-C4' energy: -28.859 flat angles P-C4'-P energy: -24.284 tors. eta vs tors. theta energy: -37.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -402.490793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.490793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.609149 (E_RNA) where: Base-Base interactions energy: -264.197 where: short stacking energy: -121.574 Base-Backbone interact. energy: -0.768 local terms energy: -137.643942 where: bonds (distance) C4'-P energy: -24.006 bonds (distance) P-C4' energy: -33.068 flat angles C4'-P-C4' energy: -28.911 flat angles P-C4'-P energy: -18.792 tors. eta vs tors. theta energy: -32.867 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -319.342454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.342454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.637278 (E_RNA) where: Base-Base interactions energy: -212.775 where: short stacking energy: -90.016 Base-Backbone interact. energy: 0.543 local terms energy: -107.405595 where: bonds (distance) C4'-P energy: -24.324 bonds (distance) P-C4' energy: -19.240 flat angles C4'-P-C4' energy: -28.520 flat angles P-C4'-P energy: -12.764 tors. eta vs tors. theta energy: -22.557 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: 9, replica: 8 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -312.292101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.292101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.342737 (E_RNA) where: Base-Base interactions energy: -201.963 where: short stacking energy: -89.098 Base-Backbone interact. energy: 1.252 local terms energy: -111.631953 where: bonds (distance) C4'-P energy: -17.219 bonds (distance) P-C4' energy: -27.706 flat angles C4'-P-C4' energy: -26.653 flat angles P-C4'-P energy: -15.991 tors. eta vs tors. theta energy: -24.062 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -291.721129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.721129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.793142 (E_RNA) where: Base-Base interactions energy: -189.557 where: short stacking energy: -82.103 Base-Backbone interact. energy: -0.602 local terms energy: -101.635077 where: bonds (distance) C4'-P energy: -24.403 bonds (distance) P-C4' energy: -23.277 flat angles C4'-P-C4' energy: -22.287 flat angles P-C4'-P energy: -15.128 tors. eta vs tors. theta energy: -16.540 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -504.794907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.794907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.862088 (E_RNA) where: Base-Base interactions energy: -339.698 where: short stacking energy: -154.412 Base-Backbone interact. energy: -0.436 local terms energy: -164.728640 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -32.845 flat angles C4'-P-C4' energy: -30.971 flat angles P-C4'-P energy: -24.964 tors. eta vs tors. theta energy: -48.816 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: 1 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -497.541938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.541938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.541938 (E_RNA) where: Base-Base interactions energy: -336.276 where: short stacking energy: -155.333 Base-Backbone interact. energy: -0.102 local terms energy: -161.163918 where: bonds (distance) C4'-P energy: -26.266 bonds (distance) P-C4' energy: -31.474 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -24.865 tors. eta vs tors. theta energy: -46.189 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -492.848664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.848664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.868466 (E_RNA) where: Base-Base interactions energy: -339.745 where: short stacking energy: -158.352 Base-Backbone interact. energy: -1.396 local terms energy: -151.727800 where: bonds (distance) C4'-P energy: -28.107 bonds (distance) P-C4' energy: -23.217 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -24.967 tors. eta vs tors. theta energy: -44.316 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -460.776475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.776475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.776475 (E_RNA) where: Base-Base interactions energy: -321.483 where: short stacking energy: -154.690 Base-Backbone interact. energy: 3.183 local terms energy: -142.476815 where: bonds (distance) C4'-P energy: -24.679 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -32.922 flat angles P-C4'-P energy: -20.822 tors. eta vs tors. theta energy: -39.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -421.693586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.693586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.742831 (E_RNA) where: Base-Base interactions energy: -289.590 where: short stacking energy: -136.865 Base-Backbone interact. energy: -0.621 local terms energy: -131.531853 where: bonds (distance) C4'-P energy: -27.296 bonds (distance) P-C4' energy: -16.917 flat angles C4'-P-C4' energy: -29.394 flat angles P-C4'-P energy: -18.827 tors. eta vs tors. theta energy: -39.098 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: 10 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -428.208574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.208574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.255647 (E_RNA) where: Base-Base interactions energy: -293.473 where: short stacking energy: -133.921 Base-Backbone interact. energy: -0.679 local terms energy: -134.103433 where: bonds (distance) C4'-P energy: -22.631 bonds (distance) P-C4' energy: -26.734 flat angles C4'-P-C4' energy: -30.756 flat angles P-C4'-P energy: -15.869 tors. eta vs tors. theta energy: -38.113 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -414.269518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.269518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.351316 (E_RNA) where: Base-Base interactions energy: -290.677 where: short stacking energy: -133.292 Base-Backbone interact. energy: -0.084 local terms energy: -123.590543 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -25.672 flat angles C4'-P-C4' energy: -27.002 flat angles P-C4'-P energy: -9.903 tors. eta vs tors. theta energy: -37.991 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -354.790276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.790276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.862778 (E_RNA) where: Base-Base interactions energy: -232.459 where: short stacking energy: -102.777 Base-Backbone interact. energy: 1.020 local terms energy: -123.423850 where: bonds (distance) C4'-P energy: -22.870 bonds (distance) P-C4' energy: -21.250 flat angles C4'-P-C4' energy: -23.873 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -32.841 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: 466 Temperature: 1.300000 Total energy: -325.027076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.027076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.258260 (E_RNA) where: Base-Base interactions energy: -212.440 where: short stacking energy: -97.956 Base-Backbone interact. energy: -0.039 local terms energy: -112.779128 where: bonds (distance) C4'-P energy: -20.601 bonds (distance) P-C4' energy: -27.637 flat angles C4'-P-C4' energy: -24.286 flat angles P-C4'-P energy: -15.306 tors. eta vs tors. theta energy: -24.949 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -303.250405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.250405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.344000 (E_RNA) where: Base-Base interactions energy: -197.523 where: short stacking energy: -88.259 Base-Backbone interact. energy: -0.412 local terms energy: -105.408479 where: bonds (distance) C4'-P energy: -25.476 bonds (distance) P-C4' energy: -21.665 flat angles C4'-P-C4' energy: -22.714 flat angles P-C4'-P energy: -18.241 tors. eta vs tors. theta energy: -17.313 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -491.208734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.208734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.307645 (E_RNA) where: Base-Base interactions energy: -334.504 where: short stacking energy: -153.429 Base-Backbone interact. energy: -0.287 local terms energy: -156.516539 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -31.619 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -20.465 tors. eta vs tors. theta energy: -46.930 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -484.417429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.417429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.488174 (E_RNA) where: Base-Base interactions energy: -332.599 where: short stacking energy: -151.372 Base-Backbone interact. energy: -0.098 local terms energy: -151.790688 where: bonds (distance) C4'-P energy: -28.360 bonds (distance) P-C4' energy: -25.963 flat angles C4'-P-C4' energy: -34.046 flat angles P-C4'-P energy: -21.234 tors. eta vs tors. theta energy: -42.186 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: 5 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -470.392582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.392582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.392582 (E_RNA) where: Base-Base interactions energy: -326.078 where: short stacking energy: -150.886 Base-Backbone interact. energy: -0.004 local terms energy: -144.310491 where: bonds (distance) C4'-P energy: -22.686 bonds (distance) P-C4' energy: -24.677 flat angles C4'-P-C4' energy: -30.396 flat angles P-C4'-P energy: -21.508 tors. eta vs tors. theta energy: -45.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -482.988746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.988746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.053753 (E_RNA) where: Base-Base interactions energy: -330.936 where: short stacking energy: -155.180 Base-Backbone interact. energy: -0.445 local terms energy: -151.673257 where: bonds (distance) C4'-P energy: -29.268 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -33.272 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -43.011 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -402.719437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.719437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.758350 (E_RNA) where: Base-Base interactions energy: -276.172 where: short stacking energy: -129.982 Base-Backbone interact. energy: -0.289 local terms energy: -126.297615 where: bonds (distance) C4'-P energy: -20.429 bonds (distance) P-C4' energy: -25.946 flat angles C4'-P-C4' energy: -27.797 flat angles P-C4'-P energy: -18.812 tors. eta vs tors. theta energy: -33.313 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -433.616123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.616123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.625399 (E_RNA) where: Base-Base interactions energy: -303.161 where: short stacking energy: -128.308 Base-Backbone interact. energy: -0.100 local terms energy: -130.364294 where: bonds (distance) C4'-P energy: -27.011 bonds (distance) P-C4' energy: -24.480 flat angles C4'-P-C4' energy: -19.097 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -36.724 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -393.679371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.679371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.679371 (E_RNA) where: Base-Base interactions energy: -276.031 where: short stacking energy: -122.579 Base-Backbone interact. energy: -0.930 local terms energy: -116.718047 where: bonds (distance) C4'-P energy: -19.036 bonds (distance) P-C4' energy: -18.823 flat angles C4'-P-C4' energy: -27.278 flat angles P-C4'-P energy: -15.921 tors. eta vs tors. theta energy: -35.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -359.983870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.983870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.983870 (E_RNA) where: Base-Base interactions energy: -240.712 where: short stacking energy: -110.027 Base-Backbone interact. energy: 0.355 local terms energy: -119.627636 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -25.558 flat angles C4'-P-C4' energy: -28.131 flat angles P-C4'-P energy: -10.010 tors. eta vs tors. theta energy: -28.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -285.162455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.162455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.353786 (E_RNA) where: Base-Base interactions energy: -185.259 where: short stacking energy: -84.043 Base-Backbone interact. energy: -0.283 local terms energy: -99.811981 where: bonds (distance) C4'-P energy: -22.933 bonds (distance) P-C4' energy: -17.814 flat angles C4'-P-C4' energy: -27.452 flat angles P-C4'-P energy: -17.531 tors. eta vs tors. theta energy: -14.082 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -275.531957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.531957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.811684 (E_RNA) where: Base-Base interactions energy: -179.106 where: short stacking energy: -81.937 Base-Backbone interact. energy: -0.622 local terms energy: -96.083447 where: bonds (distance) C4'-P energy: -18.176 bonds (distance) P-C4' energy: -21.505 flat angles C4'-P-C4' energy: -22.733 flat angles P-C4'-P energy: -18.856 tors. eta vs tors. theta energy: -14.813 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: 1 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -494.694149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.694149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.793829 (E_RNA) where: Base-Base interactions energy: -341.459 where: short stacking energy: -157.448 Base-Backbone interact. energy: -0.307 local terms energy: -153.028014 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -27.125 flat angles C4'-P-C4' energy: -31.581 flat angles P-C4'-P energy: -24.472 tors. eta vs tors. theta energy: -46.982 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: 3 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -475.443049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.443049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.615315 (E_RNA) where: Base-Base interactions energy: -318.572 where: short stacking energy: -146.919 Base-Backbone interact. energy: -0.489 local terms energy: -156.554646 where: bonds (distance) C4'-P energy: -27.087 bonds (distance) P-C4' energy: -31.334 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -45.873 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: 3, replica: 7 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -468.583055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.583055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.651759 (E_RNA) where: Base-Base interactions energy: -321.967 where: short stacking energy: -147.180 Base-Backbone interact. energy: -0.011 local terms energy: -146.673950 where: bonds (distance) C4'-P energy: -21.360 bonds (distance) P-C4' energy: -31.107 flat angles C4'-P-C4' energy: -29.856 flat angles P-C4'-P energy: -23.875 tors. eta vs tors. theta energy: -40.477 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -456.368854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.368854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.580289 (E_RNA) where: Base-Base interactions energy: -317.992 where: short stacking energy: -146.221 Base-Backbone interact. energy: -0.083 local terms energy: -138.505399 where: bonds (distance) C4'-P energy: -25.554 bonds (distance) P-C4' energy: -26.166 flat angles C4'-P-C4' energy: -28.736 flat angles P-C4'-P energy: -18.237 tors. eta vs tors. theta energy: -39.812 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -440.848800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.848800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.254155 (E_RNA) where: Base-Base interactions energy: -305.799 where: short stacking energy: -135.716 Base-Backbone interact. energy: -0.538 local terms energy: -134.917544 where: bonds (distance) C4'-P energy: -28.656 bonds (distance) P-C4' energy: -21.525 flat angles C4'-P-C4' energy: -25.886 flat angles P-C4'-P energy: -18.152 tors. eta vs tors. theta energy: -40.698 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -403.122537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.122537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.185397 (E_RNA) where: Base-Base interactions energy: -269.661 where: short stacking energy: -130.420 Base-Backbone interact. energy: -0.025 local terms energy: -133.499566 where: bonds (distance) C4'-P energy: -22.007 bonds (distance) P-C4' energy: -27.985 flat angles C4'-P-C4' energy: -27.658 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: -33.426 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: 10 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -386.493671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.493671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.601436 (E_RNA) where: Base-Base interactions energy: -257.292 where: short stacking energy: -106.051 Base-Backbone interact. energy: -0.930 local terms energy: -128.380142 where: bonds (distance) C4'-P energy: -29.615 bonds (distance) P-C4' energy: -23.284 flat angles C4'-P-C4' energy: -25.153 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -28.464 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: 468 Temperature: 1.250000 Total energy: -387.891080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.891080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.082913 (E_RNA) where: Base-Base interactions energy: -252.885 where: short stacking energy: -112.168 Base-Backbone interact. energy: -1.238 local terms energy: -133.959849 where: bonds (distance) C4'-P energy: -23.294 bonds (distance) P-C4' energy: -29.363 flat angles C4'-P-C4' energy: -29.247 flat angles P-C4'-P energy: -19.354 tors. eta vs tors. theta energy: -32.702 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: 8 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -299.879905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.879905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.080616 (E_RNA) where: Base-Base interactions energy: -193.604 where: short stacking energy: -95.526 Base-Backbone interact. energy: 1.840 local terms energy: -108.316648 where: bonds (distance) C4'-P energy: -15.961 bonds (distance) P-C4' energy: -27.725 flat angles C4'-P-C4' energy: -26.013 flat angles P-C4'-P energy: -17.169 tors. eta vs tors. theta energy: -21.448 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: 6 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -266.997820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.997820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.247613 (E_RNA) where: Base-Base interactions energy: -171.514 where: short stacking energy: -77.015 Base-Backbone interact. energy: 0.931 local terms energy: -96.664567 where: bonds (distance) C4'-P energy: -18.455 bonds (distance) P-C4' energy: -28.559 flat angles C4'-P-C4' energy: -25.724 flat angles P-C4'-P energy: -12.925 tors. eta vs tors. theta energy: -11.001 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -485.512760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.512760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.581936 (E_RNA) where: Base-Base interactions energy: -331.677 where: short stacking energy: -147.894 Base-Backbone interact. energy: 0.437 local terms energy: -154.342168 where: bonds (distance) C4'-P energy: -28.353 bonds (distance) P-C4' energy: -24.765 flat angles C4'-P-C4' energy: -32.064 flat angles P-C4'-P energy: -25.130 tors. eta vs tors. theta energy: -44.029 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: 7 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -476.861497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.861497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.935026 (E_RNA) where: Base-Base interactions energy: -331.391 where: short stacking energy: -147.965 Base-Backbone interact. energy: -0.046 local terms energy: -145.497497 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -27.361 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -15.684 tors. eta vs tors. theta energy: -44.402 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: 469 Temperature: 1.000000 Total energy: -475.946111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.946111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.950109 (E_RNA) where: Base-Base interactions energy: -331.930 where: short stacking energy: -152.553 Base-Backbone interact. energy: -0.053 local terms energy: -143.966679 where: bonds (distance) C4'-P energy: -23.807 bonds (distance) P-C4' energy: -28.450 flat angles C4'-P-C4' energy: -30.276 flat angles P-C4'-P energy: -17.902 tors. eta vs tors. theta energy: -43.534 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -469.518343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.518343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.541403 (E_RNA) where: Base-Base interactions energy: -331.943 where: short stacking energy: -152.848 Base-Backbone interact. energy: -0.439 local terms energy: -137.159574 where: bonds (distance) C4'-P energy: -25.255 bonds (distance) P-C4' energy: -19.832 flat angles C4'-P-C4' energy: -28.343 flat angles P-C4'-P energy: -19.047 tors. eta vs tors. theta energy: -44.683 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -451.521783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.521783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.560054 (E_RNA) where: Base-Base interactions energy: -317.268 where: short stacking energy: -137.023 Base-Backbone interact. energy: -0.801 local terms energy: -133.490583 where: bonds (distance) C4'-P energy: -23.586 bonds (distance) P-C4' energy: -23.996 flat angles C4'-P-C4' energy: -28.201 flat angles P-C4'-P energy: -18.535 tors. eta vs tors. theta energy: -39.172 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: 2 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -409.135955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.135955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.254802 (E_RNA) where: Base-Base interactions energy: -266.305 where: short stacking energy: -125.533 Base-Backbone interact. energy: -0.305 local terms energy: -142.644703 where: bonds (distance) C4'-P energy: -29.979 bonds (distance) P-C4' energy: -22.989 flat angles C4'-P-C4' energy: -28.829 flat angles P-C4'-P energy: -18.883 tors. eta vs tors. theta energy: -41.965 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -403.222016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.222016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.271579 (E_RNA) where: Base-Base interactions energy: -282.043 where: short stacking energy: -130.207 Base-Backbone interact. energy: -0.247 local terms energy: -120.981076 where: bonds (distance) C4'-P energy: -25.098 bonds (distance) P-C4' energy: -16.869 flat angles C4'-P-C4' energy: -29.322 flat angles P-C4'-P energy: -16.097 tors. eta vs tors. theta energy: -33.595 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -383.601368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.601368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.601368 (E_RNA) where: Base-Base interactions energy: -271.192 where: short stacking energy: -116.398 Base-Backbone interact. energy: -0.226 local terms energy: -112.184126 where: bonds (distance) C4'-P energy: -29.019 bonds (distance) P-C4' energy: -24.141 flat angles C4'-P-C4' energy: -23.301 flat angles P-C4'-P energy: -11.797 tors. eta vs tors. theta energy: -23.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -287.259672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.259672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.278096 (E_RNA) where: Base-Base interactions energy: -182.623 where: short stacking energy: -83.710 Base-Backbone interact. energy: -0.206 local terms energy: -104.449005 where: bonds (distance) C4'-P energy: -26.543 bonds (distance) P-C4' energy: -18.313 flat angles C4'-P-C4' energy: -24.513 flat angles P-C4'-P energy: -16.180 tors. eta vs tors. theta energy: -18.901 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: 469 Temperature: 1.350000 Total energy: -305.968903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.968903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.258876 (E_RNA) where: Base-Base interactions energy: -219.670 where: short stacking energy: -100.663 Base-Backbone interact. energy: -0.100 local terms energy: -86.488957 where: bonds (distance) C4'-P energy: -15.446 bonds (distance) P-C4' energy: -15.582 flat angles C4'-P-C4' energy: -21.082 flat angles P-C4'-P energy: -12.137 tors. eta vs tors. theta energy: -22.241 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -486.310366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.310366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.358847 (E_RNA) where: Base-Base interactions energy: -334.994 where: short stacking energy: -153.576 Base-Backbone interact. energy: -0.382 local terms energy: -150.983134 where: bonds (distance) C4'-P energy: -26.221 bonds (distance) P-C4' energy: -27.225 flat angles C4'-P-C4' energy: -31.910 flat angles P-C4'-P energy: -19.613 tors. eta vs tors. theta energy: -46.013 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: 470 Temperature: 0.950000 Total energy: -479.646818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.646818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.824567 (E_RNA) where: Base-Base interactions energy: -326.617 where: short stacking energy: -149.105 Base-Backbone interact. energy: -0.420 local terms energy: -152.788196 where: bonds (distance) C4'-P energy: -24.785 bonds (distance) P-C4' energy: -27.220 flat angles C4'-P-C4' energy: -31.336 flat angles P-C4'-P energy: -24.730 tors. eta vs tors. theta energy: -44.718 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: 5 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -472.384504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.384504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.541938 (E_RNA) where: Base-Base interactions energy: -326.213 where: short stacking energy: -149.058 Base-Backbone interact. energy: -0.133 local terms energy: -146.196343 where: bonds (distance) C4'-P energy: -25.297 bonds (distance) P-C4' energy: -21.974 flat angles C4'-P-C4' energy: -33.919 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -44.127 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -470.662987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.662987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.742779 (E_RNA) where: Base-Base interactions energy: -316.026 where: short stacking energy: -142.299 Base-Backbone interact. energy: -0.611 local terms energy: -154.106480 where: bonds (distance) C4'-P energy: -29.405 bonds (distance) P-C4' energy: -27.492 flat angles C4'-P-C4' energy: -30.869 flat angles P-C4'-P energy: -23.469 tors. eta vs tors. theta energy: -42.870 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: 4 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -448.760825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.760825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.854396 (E_RNA) where: Base-Base interactions energy: -303.338 where: short stacking energy: -146.674 Base-Backbone interact. energy: -0.016 local terms energy: -145.500093 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -29.898 flat angles C4'-P-C4' energy: -27.128 flat angles P-C4'-P energy: -17.601 tors. eta vs tors. theta energy: -44.395 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -409.352050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.352050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.364349 (E_RNA) where: Base-Base interactions energy: -285.406 where: short stacking energy: -132.981 Base-Backbone interact. energy: -0.035 local terms energy: -123.923219 where: bonds (distance) C4'-P energy: -18.695 bonds (distance) P-C4' energy: -25.271 flat angles C4'-P-C4' energy: -26.082 flat angles P-C4'-P energy: -17.312 tors. eta vs tors. theta energy: -36.564 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -401.428380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.428380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.489346 (E_RNA) where: Base-Base interactions energy: -279.934 where: short stacking energy: -124.905 Base-Backbone interact. energy: -0.008 local terms energy: -121.547151 where: bonds (distance) C4'-P energy: -19.808 bonds (distance) P-C4' energy: -29.590 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -8.443 tors. eta vs tors. theta energy: -32.682 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: 9 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -373.516556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.516556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.516556 (E_RNA) where: Base-Base interactions energy: -252.193 where: short stacking energy: -109.712 Base-Backbone interact. energy: -0.255 local terms energy: -121.068788 where: bonds (distance) C4'-P energy: -22.378 bonds (distance) P-C4' energy: -33.075 flat angles C4'-P-C4' energy: -24.966 flat angles P-C4'-P energy: -13.934 tors. eta vs tors. theta energy: -26.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -308.077757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.077757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.077757 (E_RNA) where: Base-Base interactions energy: -193.316 where: short stacking energy: -77.914 Base-Backbone interact. energy: -0.649 local terms energy: -114.113413 where: bonds (distance) C4'-P energy: -24.510 bonds (distance) P-C4' energy: -26.469 flat angles C4'-P-C4' energy: -25.810 flat angles P-C4'-P energy: -19.481 tors. eta vs tors. theta energy: -17.844 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: 10, replica: 8 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -288.759817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.759817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.988759 (E_RNA) where: Base-Base interactions energy: -182.785 where: short stacking energy: -82.660 Base-Backbone interact. energy: 0.935 local terms energy: -107.139073 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -28.749 flat angles C4'-P-C4' energy: -24.873 flat angles P-C4'-P energy: -10.530 tors. eta vs tors. theta energy: -19.096 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: 1 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -484.186305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.186305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.213030 (E_RNA) where: Base-Base interactions energy: -337.975 where: short stacking energy: -156.995 Base-Backbone interact. energy: -0.005 local terms energy: -146.233349 where: bonds (distance) C4'-P energy: -24.754 bonds (distance) P-C4' energy: -22.513 flat angles C4'-P-C4' energy: -31.121 flat angles P-C4'-P energy: -20.678 tors. eta vs tors. theta energy: -47.166 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: 471 Temperature: 0.950000 Total energy: -479.862949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.862949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.968437 (E_RNA) where: Base-Base interactions energy: -335.805 where: short stacking energy: -155.757 Base-Backbone interact. energy: -0.035 local terms energy: -144.129333 where: bonds (distance) C4'-P energy: -26.929 bonds (distance) P-C4' energy: -23.432 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -19.075 tors. eta vs tors. theta energy: -42.739 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: 471 Temperature: 1.000000 Total energy: -470.317601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.317601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.361535 (E_RNA) where: Base-Base interactions energy: -332.045 where: short stacking energy: -146.228 Base-Backbone interact. energy: -0.353 local terms energy: -137.963478 where: bonds (distance) C4'-P energy: -20.167 bonds (distance) P-C4' energy: -23.844 flat angles C4'-P-C4' energy: -28.063 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -44.827 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: 4 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -470.450875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.450875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.509211 (E_RNA) where: Base-Base interactions energy: -321.460 where: short stacking energy: -147.347 Base-Backbone interact. energy: -0.136 local terms energy: -148.913016 where: bonds (distance) C4'-P energy: -23.342 bonds (distance) P-C4' energy: -31.600 flat angles C4'-P-C4' energy: -30.021 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -41.989 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -447.525962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.525962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.681239 (E_RNA) where: Base-Base interactions energy: -321.817 where: short stacking energy: -148.343 Base-Backbone interact. energy: -0.532 local terms energy: -125.332417 where: bonds (distance) C4'-P energy: -22.270 bonds (distance) P-C4' energy: -11.227 flat angles C4'-P-C4' energy: -29.234 flat angles P-C4'-P energy: -19.425 tors. eta vs tors. theta energy: -43.176 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: 6, replica: 2 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -401.785660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.785660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.104255 (E_RNA) where: Base-Base interactions energy: -267.813 where: short stacking energy: -123.968 Base-Backbone interact. energy: 2.022 local terms energy: -136.313179 where: bonds (distance) C4'-P energy: -25.599 bonds (distance) P-C4' energy: -24.024 flat angles C4'-P-C4' energy: -32.609 flat angles P-C4'-P energy: -18.486 tors. eta vs tors. theta energy: -35.596 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: 7, replica: 10 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -385.405213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.405213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.405213 (E_RNA) where: Base-Base interactions energy: -262.971 where: short stacking energy: -119.109 Base-Backbone interact. energy: 0.107 local terms energy: -122.541210 where: bonds (distance) C4'-P energy: -25.458 bonds (distance) P-C4' energy: -20.060 flat angles C4'-P-C4' energy: -22.421 flat angles P-C4'-P energy: -23.732 tors. eta vs tors. theta energy: -30.869 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: 8, replica: 9 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -350.174146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.174146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.349435 (E_RNA) where: Base-Base interactions energy: -232.350 where: short stacking energy: -106.330 Base-Backbone interact. energy: -0.636 local terms energy: -117.363828 where: bonds (distance) C4'-P energy: -26.704 bonds (distance) P-C4' energy: -19.170 flat angles C4'-P-C4' energy: -29.053 flat angles P-C4'-P energy: -19.661 tors. eta vs tors. theta energy: -22.776 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: 9, replica: 6 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -287.784618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.784618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.515073 (E_RNA) where: Base-Base interactions energy: -190.054 where: short stacking energy: -94.121 Base-Backbone interact. energy: -0.248 local terms energy: -98.213651 where: bonds (distance) C4'-P energy: -20.693 bonds (distance) P-C4' energy: -17.471 flat angles C4'-P-C4' energy: -19.335 flat angles P-C4'-P energy: -14.871 tors. eta vs tors. theta energy: -25.844 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -295.291826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.291826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.436424 (E_RNA) where: Base-Base interactions energy: -187.826 where: short stacking energy: -82.466 Base-Backbone interact. energy: -0.726 local terms energy: -106.884007 where: bonds (distance) C4'-P energy: -21.145 bonds (distance) P-C4' energy: -25.340 flat angles C4'-P-C4' energy: -23.987 flat angles P-C4'-P energy: -19.908 tors. eta vs tors. theta energy: -16.505 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: 7 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -487.257207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.257207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.308139 (E_RNA) where: Base-Base interactions energy: -333.982 where: short stacking energy: -156.465 Base-Backbone interact. energy: -0.169 local terms energy: -153.157708 where: bonds (distance) C4'-P energy: -26.908 bonds (distance) P-C4' energy: -29.422 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -21.601 tors. eta vs tors. theta energy: -44.836 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: 1 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -478.687744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.687744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.700447 (E_RNA) where: Base-Base interactions energy: -328.592 where: short stacking energy: -148.129 Base-Backbone interact. energy: -0.277 local terms energy: -149.831830 where: bonds (distance) C4'-P energy: -26.824 bonds (distance) P-C4' energy: -26.382 flat angles C4'-P-C4' energy: -31.021 flat angles P-C4'-P energy: -24.216 tors. eta vs tors. theta energy: -41.388 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: 4 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -469.450401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.450401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.496134 (E_RNA) where: Base-Base interactions energy: -319.901 where: short stacking energy: -145.052 Base-Backbone interact. energy: -0.300 local terms energy: -149.295443 where: bonds (distance) C4'-P energy: -23.060 bonds (distance) P-C4' energy: -28.244 flat angles C4'-P-C4' energy: -33.345 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -41.685 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -460.060758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.060758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.132635 (E_RNA) where: Base-Base interactions energy: -313.687 where: short stacking energy: -145.478 Base-Backbone interact. energy: -0.599 local terms energy: -145.846686 where: bonds (distance) C4'-P energy: -28.236 bonds (distance) P-C4' energy: -24.314 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -20.019 tors. eta vs tors. theta energy: -42.925 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -446.207427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.207427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.249786 (E_RNA) where: Base-Base interactions energy: -309.761 where: short stacking energy: -144.120 Base-Backbone interact. energy: -0.788 local terms energy: -135.700945 where: bonds (distance) C4'-P energy: -22.180 bonds (distance) P-C4' energy: -20.604 flat angles C4'-P-C4' energy: -28.892 flat angles P-C4'-P energy: -23.008 tors. eta vs tors. theta energy: -41.018 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -410.684871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.684871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.803736 (E_RNA) where: Base-Base interactions energy: -269.817 where: short stacking energy: -122.586 Base-Backbone interact. energy: 0.648 local terms energy: -141.633911 where: bonds (distance) C4'-P energy: -27.988 bonds (distance) P-C4' energy: -25.493 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -20.640 tors. eta vs tors. theta energy: -37.128 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -351.429537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.429537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.530055 (E_RNA) where: Base-Base interactions energy: -231.336 where: short stacking energy: -114.946 Base-Backbone interact. energy: 0.313 local terms energy: -120.507560 where: bonds (distance) C4'-P energy: -26.779 bonds (distance) P-C4' energy: -25.068 flat angles C4'-P-C4' energy: -26.230 flat angles P-C4'-P energy: -15.503 tors. eta vs tors. theta energy: -26.928 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -361.743726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.743726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.792472 (E_RNA) where: Base-Base interactions energy: -239.189 where: short stacking energy: -107.235 Base-Backbone interact. energy: -0.357 local terms energy: -122.246216 where: bonds (distance) C4'-P energy: -20.819 bonds (distance) P-C4' energy: -21.888 flat angles C4'-P-C4' energy: -28.399 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -28.339 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: 472 Temperature: 1.300000 Total energy: -278.902130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.902130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.099769 (E_RNA) where: Base-Base interactions energy: -179.417 where: short stacking energy: -69.978 Base-Backbone interact. energy: -0.776 local terms energy: -98.906779 where: bonds (distance) C4'-P energy: -26.824 bonds (distance) P-C4' energy: -20.910 flat angles C4'-P-C4' energy: -20.919 flat angles P-C4'-P energy: -16.654 tors. eta vs tors. theta energy: -13.600 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -277.858095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.858095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.907417 (E_RNA) where: Base-Base interactions energy: -167.128 where: short stacking energy: -74.962 Base-Backbone interact. energy: -0.749 local terms energy: -110.030236 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -20.685 flat angles C4'-P-C4' energy: -25.463 flat angles P-C4'-P energy: -19.868 tors. eta vs tors. theta energy: -20.029 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -487.857313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.857313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.937353 (E_RNA) where: Base-Base interactions energy: -324.920 where: short stacking energy: -155.031 Base-Backbone interact. energy: -0.378 local terms energy: -162.639743 where: bonds (distance) C4'-P energy: -28.740 bonds (distance) P-C4' energy: -29.830 flat angles C4'-P-C4' energy: -32.318 flat angles P-C4'-P energy: -26.188 tors. eta vs tors. theta energy: -45.564 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: 1 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -491.900684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.900684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.922644 (E_RNA) where: Base-Base interactions energy: -341.103 where: short stacking energy: -156.160 Base-Backbone interact. energy: -0.005 local terms energy: -150.815218 where: bonds (distance) C4'-P energy: -24.544 bonds (distance) P-C4' energy: -26.897 flat angles C4'-P-C4' energy: -31.531 flat angles P-C4'-P energy: -20.756 tors. eta vs tors. theta energy: -47.087 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -463.075529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.075529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.201955 (E_RNA) where: Base-Base interactions energy: -325.622 where: short stacking energy: -149.059 Base-Backbone interact. energy: 0.505 local terms energy: -138.085105 where: bonds (distance) C4'-P energy: -19.745 bonds (distance) P-C4' energy: -21.926 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -21.727 tors. eta vs tors. theta energy: -44.050 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -470.955568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.955568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.073508 (E_RNA) where: Base-Base interactions energy: -329.880 where: short stacking energy: -156.889 Base-Backbone interact. energy: 0.807 local terms energy: -142.001312 where: bonds (distance) C4'-P energy: -21.282 bonds (distance) P-C4' energy: -24.255 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -20.107 tors. eta vs tors. theta energy: -46.060 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: 5, replica: 5 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -452.309910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.309910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.325246 (E_RNA) where: Base-Base interactions energy: -306.890 where: short stacking energy: -143.702 Base-Backbone interact. energy: -0.227 local terms energy: -145.208118 where: bonds (distance) C4'-P energy: -29.143 bonds (distance) P-C4' energy: -28.046 flat angles C4'-P-C4' energy: -28.483 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -39.163 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: 473 Temperature: 1.150000 Total energy: -400.331952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.331952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.507203 (E_RNA) where: Base-Base interactions energy: -266.226 where: short stacking energy: -126.709 Base-Backbone interact. energy: -1.487 local terms energy: -132.793980 where: bonds (distance) C4'-P energy: -23.977 bonds (distance) P-C4' energy: -26.213 flat angles C4'-P-C4' energy: -28.145 flat angles P-C4'-P energy: -20.622 tors. eta vs tors. theta energy: -33.836 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: 9 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -365.255049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.255049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.327873 (E_RNA) where: Base-Base interactions energy: -240.613 where: short stacking energy: -118.506 Base-Backbone interact. energy: -0.087 local terms energy: -124.627745 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -22.712 flat angles C4'-P-C4' energy: -27.754 flat angles P-C4'-P energy: -18.017 tors. eta vs tors. theta energy: -32.265 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: 10 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -373.728977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.728977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.962073 (E_RNA) where: Base-Base interactions energy: -251.507 where: short stacking energy: -108.166 Base-Backbone interact. energy: -1.066 local terms energy: -121.389275 where: bonds (distance) C4'-P energy: -18.685 bonds (distance) P-C4' energy: -25.440 flat angles C4'-P-C4' energy: -28.455 flat angles P-C4'-P energy: -18.837 tors. eta vs tors. theta energy: -29.971 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: 8 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -288.938968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.938968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.370963 (E_RNA) where: Base-Base interactions energy: -172.202 where: short stacking energy: -81.683 Base-Backbone interact. energy: -0.300 local terms energy: -116.868982 where: bonds (distance) C4'-P energy: -23.401 bonds (distance) P-C4' energy: -28.759 flat angles C4'-P-C4' energy: -26.638 flat angles P-C4'-P energy: -17.227 tors. eta vs tors. theta energy: -20.845 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: 473 Temperature: 1.350000 Total energy: -287.131882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.131882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.131882 (E_RNA) where: Base-Base interactions energy: -178.979 where: short stacking energy: -83.994 Base-Backbone interact. energy: -0.796 local terms energy: -107.356648 where: bonds (distance) C4'-P energy: -19.970 bonds (distance) P-C4' energy: -29.420 flat angles C4'-P-C4' energy: -23.248 flat angles P-C4'-P energy: -16.215 tors. eta vs tors. theta energy: -18.503 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -496.777247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.777247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.864376 (E_RNA) where: Base-Base interactions energy: -336.906 where: short stacking energy: -159.254 Base-Backbone interact. energy: -0.293 local terms energy: -159.664896 where: bonds (distance) C4'-P energy: -29.972 bonds (distance) P-C4' energy: -28.036 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -25.112 tors. eta vs tors. theta energy: -46.295 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: 1 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -485.013584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.013584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.120432 (E_RNA) where: Base-Base interactions energy: -330.827 where: short stacking energy: -144.400 Base-Backbone interact. energy: -0.459 local terms energy: -153.834103 where: bonds (distance) C4'-P energy: -29.115 bonds (distance) P-C4' energy: -23.996 flat angles C4'-P-C4' energy: -33.217 flat angles P-C4'-P energy: -20.363 tors. eta vs tors. theta energy: -47.143 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: 3 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -483.747753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.747753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.826300 (E_RNA) where: Base-Base interactions energy: -336.279 where: short stacking energy: -158.002 Base-Backbone interact. energy: -0.251 local terms energy: -147.296174 where: bonds (distance) C4'-P energy: -26.378 bonds (distance) P-C4' energy: -20.578 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -24.155 tors. eta vs tors. theta energy: -45.030 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: 4 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -459.613805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.613805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.771523 (E_RNA) where: Base-Base interactions energy: -316.480 where: short stacking energy: -144.675 Base-Backbone interact. energy: -0.296 local terms energy: -142.995544 where: bonds (distance) C4'-P energy: -26.411 bonds (distance) P-C4' energy: -28.754 flat angles C4'-P-C4' energy: -24.978 flat angles P-C4'-P energy: -18.774 tors. eta vs tors. theta energy: -44.079 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -407.961210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.961210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.175241 (E_RNA) where: Base-Base interactions energy: -276.346 where: short stacking energy: -136.861 Base-Backbone interact. energy: -0.923 local terms energy: -130.905610 where: bonds (distance) C4'-P energy: -24.900 bonds (distance) P-C4' energy: -22.947 flat angles C4'-P-C4' energy: -23.259 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -36.298 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: 5 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -437.301762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.301762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.526037 (E_RNA) where: Base-Base interactions energy: -307.002 where: short stacking energy: -144.956 Base-Backbone interact. energy: -0.326 local terms energy: -130.197615 where: bonds (distance) C4'-P energy: -21.186 bonds (distance) P-C4' energy: -18.387 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -20.125 tors. eta vs tors. theta energy: -39.852 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -385.661802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.661802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.686874 (E_RNA) where: Base-Base interactions energy: -269.149 where: short stacking energy: -120.722 Base-Backbone interact. energy: -0.174 local terms energy: -116.363929 where: bonds (distance) C4'-P energy: -24.936 bonds (distance) P-C4' energy: -27.002 flat angles C4'-P-C4' energy: -21.087 flat angles P-C4'-P energy: -13.677 tors. eta vs tors. theta energy: -29.662 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -370.689582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.689582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.735607 (E_RNA) where: Base-Base interactions energy: -249.690 where: short stacking energy: -110.718 Base-Backbone interact. energy: -0.442 local terms energy: -120.604137 where: bonds (distance) C4'-P energy: -28.240 bonds (distance) P-C4' energy: -21.630 flat angles C4'-P-C4' energy: -28.611 flat angles P-C4'-P energy: -18.979 tors. eta vs tors. theta energy: -23.144 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -294.731313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.731313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.243663 (E_RNA) where: Base-Base interactions energy: -200.181 where: short stacking energy: -90.399 Base-Backbone interact. energy: -0.975 local terms energy: -94.087810 where: bonds (distance) C4'-P energy: -21.298 bonds (distance) P-C4' energy: -23.306 flat angles C4'-P-C4' energy: -20.194 flat angles P-C4'-P energy: -12.921 tors. eta vs tors. theta energy: -16.369 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: 10, replica: 8 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -276.208645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.208645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.371457 (E_RNA) where: Base-Base interactions energy: -187.238 where: short stacking energy: -78.585 Base-Backbone interact. energy: 0.332 local terms energy: -89.465594 where: bonds (distance) C4'-P energy: -21.964 bonds (distance) P-C4' energy: -17.623 flat angles C4'-P-C4' energy: -20.428 flat angles P-C4'-P energy: -14.529 tors. eta vs tors. theta energy: -14.922 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: 7 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -485.367657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.367657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.412729 (E_RNA) where: Base-Base interactions energy: -334.880 where: short stacking energy: -157.180 Base-Backbone interact. energy: -0.760 local terms energy: -149.772973 where: bonds (distance) C4'-P energy: -25.326 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -29.083 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -42.836 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: 1 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -479.813115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.813115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.934850 (E_RNA) where: Base-Base interactions energy: -330.456 where: short stacking energy: -151.682 Base-Backbone interact. energy: -0.496 local terms energy: -148.983499 where: bonds (distance) C4'-P energy: -26.513 bonds (distance) P-C4' energy: -26.439 flat angles C4'-P-C4' energy: -26.832 flat angles P-C4'-P energy: -25.042 tors. eta vs tors. theta energy: -44.157 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: 3, replica: 3 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -464.181135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.181135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.244157 (E_RNA) where: Base-Base interactions energy: -313.725 where: short stacking energy: -147.163 Base-Backbone interact. energy: -0.030 local terms energy: -150.489640 where: bonds (distance) C4'-P energy: -28.190 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: -43.353 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: 4 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -466.775468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.775468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.776998 (E_RNA) where: Base-Base interactions energy: -320.292 where: short stacking energy: -142.224 Base-Backbone interact. energy: -0.022 local terms energy: -146.463687 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -25.436 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: -45.024 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: 475 Temperature: 1.100000 Total energy: -406.891885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.891885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.891885 (E_RNA) where: Base-Base interactions energy: -273.237 where: short stacking energy: -126.630 Base-Backbone interact. energy: -0.056 local terms energy: -133.598231 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -21.602 flat angles C4'-P-C4' energy: -25.850 flat angles P-C4'-P energy: -18.018 tors. eta vs tors. theta energy: -41.223 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -369.447445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.447445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.447445 (E_RNA) where: Base-Base interactions energy: -247.399 where: short stacking energy: -110.527 Base-Backbone interact. energy: -0.249 local terms energy: -121.799260 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -17.096 flat angles C4'-P-C4' energy: -33.071 flat angles P-C4'-P energy: -18.867 tors. eta vs tors. theta energy: -25.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -343.104414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.104414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.207491 (E_RNA) where: Base-Base interactions energy: -230.744 where: short stacking energy: -104.539 Base-Backbone interact. energy: -0.108 local terms energy: -112.354978 where: bonds (distance) C4'-P energy: -20.887 bonds (distance) P-C4' energy: -17.971 flat angles C4'-P-C4' energy: -21.520 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -29.800 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -335.353630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.353630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.398009 (E_RNA) where: Base-Base interactions energy: -218.802 where: short stacking energy: -101.444 Base-Backbone interact. energy: -0.722 local terms energy: -115.873774 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -31.068 flat angles C4'-P-C4' energy: -22.050 flat angles P-C4'-P energy: -16.279 tors. eta vs tors. theta energy: -22.644 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -330.362945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.362945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.362945 (E_RNA) where: Base-Base interactions energy: -222.261 where: short stacking energy: -98.783 Base-Backbone interact. energy: -0.675 local terms energy: -107.426820 where: bonds (distance) C4'-P energy: -22.577 bonds (distance) P-C4' energy: -19.123 flat angles C4'-P-C4' energy: -26.653 flat angles P-C4'-P energy: -15.743 tors. eta vs tors. theta energy: -23.332 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -277.428678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.428678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.449451 (E_RNA) where: Base-Base interactions energy: -174.486 where: short stacking energy: -76.248 Base-Backbone interact. energy: -0.370 local terms energy: -102.592768 where: bonds (distance) C4'-P energy: -20.267 bonds (distance) P-C4' energy: -16.359 flat angles C4'-P-C4' energy: -25.542 flat angles P-C4'-P energy: -21.589 tors. eta vs tors. theta energy: -18.836 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: 1 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -485.461213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.461213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.522724 (E_RNA) where: Base-Base interactions energy: -336.030 where: short stacking energy: -163.114 Base-Backbone interact. energy: -0.358 local terms energy: -149.134708 where: bonds (distance) C4'-P energy: -25.174 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -29.834 flat angles P-C4'-P energy: -21.768 tors. eta vs tors. theta energy: -46.157 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -482.963430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.963430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.148375 (E_RNA) where: Base-Base interactions energy: -333.114 where: short stacking energy: -150.455 Base-Backbone interact. energy: -0.049 local terms energy: -149.984668 where: bonds (distance) C4'-P energy: -22.089 bonds (distance) P-C4' energy: -30.036 flat angles C4'-P-C4' energy: -29.834 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -45.974 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: 4 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -471.069553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.069553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.089077 (E_RNA) where: Base-Base interactions energy: -332.374 where: short stacking energy: -153.259 Base-Backbone interact. energy: 1.665 local terms energy: -140.379916 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -20.993 flat angles C4'-P-C4' energy: -30.249 flat angles P-C4'-P energy: -20.771 tors. eta vs tors. theta energy: -45.664 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -470.110212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.110212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.195777 (E_RNA) where: Base-Base interactions energy: -323.430 where: short stacking energy: -153.455 Base-Backbone interact. energy: -0.044 local terms energy: -146.722607 where: bonds (distance) C4'-P energy: -24.973 bonds (distance) P-C4' energy: -25.018 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -45.338 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -442.885625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.885625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.890002 (E_RNA) where: Base-Base interactions energy: -305.890 where: short stacking energy: -134.769 Base-Backbone interact. energy: -0.300 local terms energy: -136.699878 where: bonds (distance) C4'-P energy: -25.728 bonds (distance) P-C4' energy: -20.458 flat angles C4'-P-C4' energy: -28.622 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -40.288 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: 476 Temperature: 1.150000 Total energy: -365.364264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.364264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.474168 (E_RNA) where: Base-Base interactions energy: -244.595 where: short stacking energy: -106.841 Base-Backbone interact. energy: -1.147 local terms energy: -119.731796 where: bonds (distance) C4'-P energy: -21.878 bonds (distance) P-C4' energy: -28.163 flat angles C4'-P-C4' energy: -26.678 flat angles P-C4'-P energy: -18.415 tors. eta vs tors. theta energy: -24.597 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -380.883738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.883738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.905407 (E_RNA) where: Base-Base interactions energy: -255.501 where: short stacking energy: -122.738 Base-Backbone interact. energy: -0.180 local terms energy: -125.224666 where: bonds (distance) C4'-P energy: -23.711 bonds (distance) P-C4' energy: -26.147 flat angles C4'-P-C4' energy: -24.483 flat angles P-C4'-P energy: -18.287 tors. eta vs tors. theta energy: -32.597 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -333.863009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.863009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.109772 (E_RNA) where: Base-Base interactions energy: -215.484 where: short stacking energy: -99.959 Base-Backbone interact. energy: -0.586 local terms energy: -118.040085 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -28.888 flat angles C4'-P-C4' energy: -22.718 flat angles P-C4'-P energy: -13.588 tors. eta vs tors. theta energy: -28.338 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: 8 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -277.695314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.695314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.761226 (E_RNA) where: Base-Base interactions energy: -185.374 where: short stacking energy: -88.938 Base-Backbone interact. energy: -0.713 local terms energy: -91.674102 where: bonds (distance) C4'-P energy: -15.614 bonds (distance) P-C4' energy: -18.917 flat angles C4'-P-C4' energy: -23.542 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -12.606 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -315.021714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.021714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.099314 (E_RNA) where: Base-Base interactions energy: -208.294 where: short stacking energy: -92.528 Base-Backbone interact. energy: -0.333 local terms energy: -106.472672 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -22.756 flat angles C4'-P-C4' energy: -25.104 flat angles P-C4'-P energy: -16.419 tors. eta vs tors. theta energy: -19.992 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -484.926133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.926133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.078249 (E_RNA) where: Base-Base interactions energy: -335.052 where: short stacking energy: -155.128 Base-Backbone interact. energy: -0.350 local terms energy: -149.676460 where: bonds (distance) C4'-P energy: -27.947 bonds (distance) P-C4' energy: -24.940 flat angles C4'-P-C4' energy: -28.196 flat angles P-C4'-P energy: -22.043 tors. eta vs tors. theta energy: -46.550 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: 4 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -490.501827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.501827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.517643 (E_RNA) where: Base-Base interactions energy: -332.212 where: short stacking energy: -148.802 Base-Backbone interact. energy: -0.031 local terms energy: -158.275540 where: bonds (distance) C4'-P energy: -31.558 bonds (distance) P-C4' energy: -29.265 flat angles C4'-P-C4' energy: -32.488 flat angles P-C4'-P energy: -21.007 tors. eta vs tors. theta energy: -43.957 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: 7 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -476.658191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.658191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.683908 (E_RNA) where: Base-Base interactions energy: -328.412 where: short stacking energy: -151.068 Base-Backbone interact. energy: -0.033 local terms energy: -148.238871 where: bonds (distance) C4'-P energy: -23.065 bonds (distance) P-C4' energy: -25.886 flat angles C4'-P-C4' energy: -32.776 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -43.515 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: 3 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -460.448134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.448134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.542947 (E_RNA) where: Base-Base interactions energy: -309.616 where: short stacking energy: -154.526 Base-Backbone interact. energy: -0.588 local terms energy: -150.338123 where: bonds (distance) C4'-P energy: -27.987 bonds (distance) P-C4' energy: -25.123 flat angles C4'-P-C4' energy: -30.329 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -43.512 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -462.809515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.809515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.809515 (E_RNA) where: Base-Base interactions energy: -329.361 where: short stacking energy: -148.958 Base-Backbone interact. energy: -0.458 local terms energy: -132.990418 where: bonds (distance) C4'-P energy: -20.466 bonds (distance) P-C4' energy: -15.601 flat angles C4'-P-C4' energy: -29.537 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -44.193 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -420.999461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.999461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.083579 (E_RNA) where: Base-Base interactions energy: -303.736 where: short stacking energy: -142.585 Base-Backbone interact. energy: -0.027 local terms energy: -117.320558 where: bonds (distance) C4'-P energy: -16.503 bonds (distance) P-C4' energy: -24.671 flat angles C4'-P-C4' energy: -23.278 flat angles P-C4'-P energy: -16.066 tors. eta vs tors. theta energy: -36.803 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -371.437679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.437679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.465377 (E_RNA) where: Base-Base interactions energy: -247.113 where: short stacking energy: -114.633 Base-Backbone interact. energy: -0.095 local terms energy: -124.257580 where: bonds (distance) C4'-P energy: -21.613 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -25.957 flat angles P-C4'-P energy: -17.100 tors. eta vs tors. theta energy: -32.587 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: 5 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -358.505575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.505575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.528052 (E_RNA) where: Base-Base interactions energy: -255.683 where: short stacking energy: -110.092 Base-Backbone interact. energy: -1.106 local terms energy: -101.738715 where: bonds (distance) C4'-P energy: -20.256 bonds (distance) P-C4' energy: -24.780 flat angles C4'-P-C4' energy: -21.170 flat angles P-C4'-P energy: -13.766 tors. eta vs tors. theta energy: -21.767 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -281.569120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.569120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.930119 (E_RNA) where: Base-Base interactions energy: -179.841 where: short stacking energy: -83.589 Base-Backbone interact. energy: -0.085 local terms energy: -102.004155 where: bonds (distance) C4'-P energy: -19.518 bonds (distance) P-C4' energy: -25.784 flat angles C4'-P-C4' energy: -25.270 flat angles P-C4'-P energy: -11.338 tors. eta vs tors. theta energy: -20.094 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -285.980870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.980870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.067494 (E_RNA) where: Base-Base interactions energy: -182.224 where: short stacking energy: -81.896 Base-Backbone interact. energy: 6.121 local terms energy: -109.964154 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -25.657 flat angles C4'-P-C4' energy: -23.770 flat angles P-C4'-P energy: -13.214 tors. eta vs tors. theta energy: -22.885 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -493.293962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.293962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.304582 (E_RNA) where: Base-Base interactions energy: -335.669 where: short stacking energy: -153.025 Base-Backbone interact. energy: -0.653 local terms energy: -156.981714 where: bonds (distance) C4'-P energy: -25.521 bonds (distance) P-C4' energy: -30.556 flat angles C4'-P-C4' energy: -32.847 flat angles P-C4'-P energy: -20.586 tors. eta vs tors. theta energy: -47.471 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: 478 Temperature: 0.950000 Total energy: -482.537978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.537978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.608941 (E_RNA) where: Base-Base interactions energy: -334.314 where: short stacking energy: -156.959 Base-Backbone interact. energy: -0.057 local terms energy: -148.238076 where: bonds (distance) C4'-P energy: -26.767 bonds (distance) P-C4' energy: -22.950 flat angles C4'-P-C4' energy: -32.606 flat angles P-C4'-P energy: -21.123 tors. eta vs tors. theta energy: -44.793 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: 3 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -465.578283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.578283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.679591 (E_RNA) where: Base-Base interactions energy: -330.613 where: short stacking energy: -155.556 Base-Backbone interact. energy: -0.050 local terms energy: -135.016865 where: bonds (distance) C4'-P energy: -19.655 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -28.374 flat angles P-C4'-P energy: -16.598 tors. eta vs tors. theta energy: -45.280 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -467.682853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.682853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.771941 (E_RNA) where: Base-Base interactions energy: -326.496 where: short stacking energy: -152.531 Base-Backbone interact. energy: -0.579 local terms energy: -140.697313 where: bonds (distance) C4'-P energy: -28.549 bonds (distance) P-C4' energy: -21.929 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -18.610 tors. eta vs tors. theta energy: -40.676 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: 2 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -451.118685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.118685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.144047 (E_RNA) where: Base-Base interactions energy: -313.378 where: short stacking energy: -147.472 Base-Backbone interact. energy: -0.332 local terms energy: -137.433587 where: bonds (distance) C4'-P energy: -23.687 bonds (distance) P-C4' energy: -28.305 flat angles C4'-P-C4' energy: -24.349 flat angles P-C4'-P energy: -20.709 tors. eta vs tors. theta energy: -40.384 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: 478 Temperature: 1.150000 Total energy: -422.334175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.334175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.334175 (E_RNA) where: Base-Base interactions energy: -279.477 where: short stacking energy: -136.614 Base-Backbone interact. energy: 0.776 local terms energy: -143.632831 where: bonds (distance) C4'-P energy: -28.506 bonds (distance) P-C4' energy: -28.254 flat angles C4'-P-C4' energy: -31.183 flat angles P-C4'-P energy: -17.040 tors. eta vs tors. theta energy: -38.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -332.407371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.407371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.484385 (E_RNA) where: Base-Base interactions energy: -213.065 where: short stacking energy: -87.090 Base-Backbone interact. energy: 0.490 local terms energy: -119.910058 where: bonds (distance) C4'-P energy: -25.405 bonds (distance) P-C4' energy: -25.643 flat angles C4'-P-C4' energy: -27.493 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -18.412 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: 478 Temperature: 1.250000 Total energy: -332.870129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.870129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.089329 (E_RNA) where: Base-Base interactions energy: -228.270 where: short stacking energy: -104.301 Base-Backbone interact. energy: -0.614 local terms energy: -104.206060 where: bonds (distance) C4'-P energy: -24.265 bonds (distance) P-C4' energy: -20.207 flat angles C4'-P-C4' energy: -27.095 flat angles P-C4'-P energy: -12.885 tors. eta vs tors. theta energy: -19.755 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: 6 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -292.742723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.742723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.887622 (E_RNA) where: Base-Base interactions energy: -197.953 where: short stacking energy: -87.388 Base-Backbone interact. energy: -0.999 local terms energy: -93.936335 where: bonds (distance) C4'-P energy: -13.996 bonds (distance) P-C4' energy: -24.557 flat angles C4'-P-C4' energy: -24.717 flat angles P-C4'-P energy: -16.042 tors. eta vs tors. theta energy: -14.625 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: 478 Temperature: 1.350000 Total energy: -327.217904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.217904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.378424 (E_RNA) where: Base-Base interactions energy: -214.385 where: short stacking energy: -94.135 Base-Backbone interact. energy: -0.146 local terms energy: -112.847621 where: bonds (distance) C4'-P energy: -17.714 bonds (distance) P-C4' energy: -18.343 flat angles C4'-P-C4' energy: -25.813 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: -27.751 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -491.561998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.561998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.603175 (E_RNA) where: Base-Base interactions energy: -339.609 where: short stacking energy: -155.173 Base-Backbone interact. energy: -0.369 local terms energy: -151.624623 where: bonds (distance) C4'-P energy: -28.149 bonds (distance) P-C4' energy: -28.101 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -19.502 tors. eta vs tors. theta energy: -45.717 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -482.617370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.617370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.672232 (E_RNA) where: Base-Base interactions energy: -335.057 where: short stacking energy: -153.834 Base-Backbone interact. energy: 0.014 local terms energy: -147.629444 where: bonds (distance) C4'-P energy: -21.945 bonds (distance) P-C4' energy: -25.505 flat angles C4'-P-C4' energy: -30.894 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -46.349 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: 3 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -467.216379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.216379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.216379 (E_RNA) where: Base-Base interactions energy: -325.057 where: short stacking energy: -152.829 Base-Backbone interact. energy: -0.180 local terms energy: -141.979817 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -32.067 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -18.607 tors. eta vs tors. theta energy: -40.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -462.023727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.023727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.023727 (E_RNA) where: Base-Base interactions energy: -317.144 where: short stacking energy: -143.873 Base-Backbone interact. energy: -0.108 local terms energy: -144.771945 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -27.550 flat angles C4'-P-C4' energy: -25.051 flat angles P-C4'-P energy: -22.585 tors. eta vs tors. theta energy: -43.538 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -459.553810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.553810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.759335 (E_RNA) where: Base-Base interactions energy: -318.861 where: short stacking energy: -149.236 Base-Backbone interact. energy: -1.284 local terms energy: -139.614975 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -27.331 flat angles P-C4'-P energy: -18.663 tors. eta vs tors. theta energy: -45.569 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -420.736641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.736641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.818770 (E_RNA) where: Base-Base interactions energy: -288.973 where: short stacking energy: -135.826 Base-Backbone interact. energy: -0.111 local terms energy: -131.734941 where: bonds (distance) C4'-P energy: -21.045 bonds (distance) P-C4' energy: -25.866 flat angles C4'-P-C4' energy: -27.824 flat angles P-C4'-P energy: -17.334 tors. eta vs tors. theta energy: -39.668 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -319.401857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.401857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.566693 (E_RNA) where: Base-Base interactions energy: -205.841 where: short stacking energy: -94.829 Base-Backbone interact. energy: -0.964 local terms energy: -112.762443 where: bonds (distance) C4'-P energy: -28.474 bonds (distance) P-C4' energy: -30.802 flat angles C4'-P-C4' energy: -22.588 flat angles P-C4'-P energy: -10.214 tors. eta vs tors. theta energy: -20.685 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: 6 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -303.578469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.578469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.672829 (E_RNA) where: Base-Base interactions energy: -201.101 where: short stacking energy: -87.523 Base-Backbone interact. energy: -1.042 local terms energy: -101.529665 where: bonds (distance) C4'-P energy: -16.097 bonds (distance) P-C4' energy: -23.911 flat angles C4'-P-C4' energy: -20.928 flat angles P-C4'-P energy: -19.322 tors. eta vs tors. theta energy: -21.272 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: 10 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -340.450608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.450608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.635959 (E_RNA) where: Base-Base interactions energy: -221.239 where: short stacking energy: -105.941 Base-Backbone interact. energy: -0.085 local terms energy: -119.311747 where: bonds (distance) C4'-P energy: -23.766 bonds (distance) P-C4' energy: -21.430 flat angles C4'-P-C4' energy: -26.358 flat angles P-C4'-P energy: -18.110 tors. eta vs tors. theta energy: -29.648 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: 8 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -321.227451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.227451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.326046 (E_RNA) where: Base-Base interactions energy: -220.809 where: short stacking energy: -95.392 Base-Backbone interact. energy: 0.755 local terms energy: -101.272181 where: bonds (distance) C4'-P energy: -20.099 bonds (distance) P-C4' energy: -22.985 flat angles C4'-P-C4' energy: -20.759 flat angles P-C4'-P energy: -14.009 tors. eta vs tors. theta energy: -23.422 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -490.202507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.202507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.221524 (E_RNA) where: Base-Base interactions energy: -333.643 where: short stacking energy: -154.285 Base-Backbone interact. energy: -0.183 local terms energy: -156.396013 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -33.279 flat angles P-C4'-P energy: -25.536 tors. eta vs tors. theta energy: -45.870 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -484.957394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.957394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.997963 (E_RNA) where: Base-Base interactions energy: -334.031 where: short stacking energy: -152.962 Base-Backbone interact. energy: 0.374 local terms energy: -151.341422 where: bonds (distance) C4'-P energy: -22.684 bonds (distance) P-C4' energy: -29.302 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -44.423 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -476.045786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.045786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.045786 (E_RNA) where: Base-Base interactions energy: -329.717 where: short stacking energy: -145.542 Base-Backbone interact. energy: -0.235 local terms energy: -146.093131 where: bonds (distance) C4'-P energy: -26.744 bonds (distance) P-C4' energy: -29.635 flat angles C4'-P-C4' energy: -31.012 flat angles P-C4'-P energy: -15.176 tors. eta vs tors. theta energy: -43.526 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -455.538233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.538233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.747824 (E_RNA) where: Base-Base interactions energy: -314.281 where: short stacking energy: -142.754 Base-Backbone interact. energy: -0.127 local terms energy: -141.339917 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -24.802 flat angles C4'-P-C4' energy: -33.239 flat angles P-C4'-P energy: -19.596 tors. eta vs tors. theta energy: -41.062 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: 9 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -425.856484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.856484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.099863 (E_RNA) where: Base-Base interactions energy: -284.873 where: short stacking energy: -137.798 Base-Backbone interact. energy: -0.293 local terms energy: -140.933782 where: bonds (distance) C4'-P energy: -27.616 bonds (distance) P-C4' energy: -23.359 flat angles C4'-P-C4' energy: -31.252 flat angles P-C4'-P energy: -18.245 tors. eta vs tors. theta energy: -40.461 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -443.545233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.545233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.673601 (E_RNA) where: Base-Base interactions energy: -318.672 where: short stacking energy: -149.423 Base-Backbone interact. energy: -0.492 local terms energy: -124.509708 where: bonds (distance) C4'-P energy: -19.961 bonds (distance) P-C4' energy: -18.510 flat angles C4'-P-C4' energy: -26.774 flat angles P-C4'-P energy: -14.926 tors. eta vs tors. theta energy: -44.338 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: 5 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -319.320220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.320220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.375675 (E_RNA) where: Base-Base interactions energy: -210.647 where: short stacking energy: -93.696 Base-Backbone interact. energy: -0.040 local terms energy: -108.688118 where: bonds (distance) C4'-P energy: -9.115 bonds (distance) P-C4' energy: -29.443 flat angles C4'-P-C4' energy: -27.090 flat angles P-C4'-P energy: -17.788 tors. eta vs tors. theta energy: -25.253 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -299.789223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.789223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.927306 (E_RNA) where: Base-Base interactions energy: -190.538 where: short stacking energy: -88.267 Base-Backbone interact. energy: -0.968 local terms energy: -108.421059 where: bonds (distance) C4'-P energy: -21.165 bonds (distance) P-C4' energy: -30.777 flat angles C4'-P-C4' energy: -23.579 flat angles P-C4'-P energy: -16.274 tors. eta vs tors. theta energy: -16.627 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: 10 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -306.071911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.071911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.343189 (E_RNA) where: Base-Base interactions energy: -205.174 where: short stacking energy: -88.829 Base-Backbone interact. energy: -0.121 local terms energy: -101.048553 where: bonds (distance) C4'-P energy: -22.789 bonds (distance) P-C4' energy: -24.197 flat angles C4'-P-C4' energy: -21.965 flat angles P-C4'-P energy: -14.049 tors. eta vs tors. theta energy: -18.048 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -301.968211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.968211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.089369 (E_RNA) where: Base-Base interactions energy: -192.991 where: short stacking energy: -86.959 Base-Backbone interact. energy: -0.481 local terms energy: -108.616967 where: bonds (distance) C4'-P energy: -20.054 bonds (distance) P-C4' energy: -28.185 flat angles C4'-P-C4' energy: -32.122 flat angles P-C4'-P energy: -7.162 tors. eta vs tors. theta energy: -21.094 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -497.865742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.865742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.909501 (E_RNA) where: Base-Base interactions energy: -344.421 where: short stacking energy: -153.635 Base-Backbone interact. energy: -0.494 local terms energy: -152.993803 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -29.471 flat angles C4'-P-C4' energy: -30.443 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -47.148 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: 2 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -490.647259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.647259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.795947 (E_RNA) where: Base-Base interactions energy: -331.324 where: short stacking energy: -153.539 Base-Backbone interact. energy: -0.003 local terms energy: -159.468728 where: bonds (distance) C4'-P energy: -27.607 bonds (distance) P-C4' energy: -30.147 flat angles C4'-P-C4' energy: -30.748 flat angles P-C4'-P energy: -24.671 tors. eta vs tors. theta energy: -46.297 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: 4 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -476.111613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.111613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.165054 (E_RNA) where: Base-Base interactions energy: -330.014 where: short stacking energy: -146.096 Base-Backbone interact. energy: -0.013 local terms energy: -146.138109 where: bonds (distance) C4'-P energy: -23.764 bonds (distance) P-C4' energy: -22.850 flat angles C4'-P-C4' energy: -32.673 flat angles P-C4'-P energy: -19.913 tors. eta vs tors. theta energy: -46.937 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -467.121675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.121675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.147523 (E_RNA) where: Base-Base interactions energy: -316.854 where: short stacking energy: -144.343 Base-Backbone interact. energy: -0.281 local terms energy: -150.012545 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -27.943 flat angles C4'-P-C4' energy: -32.376 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -44.452 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: 481 Temperature: 1.100000 Total energy: -453.075040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.075040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.330568 (E_RNA) where: Base-Base interactions energy: -311.117 where: short stacking energy: -143.318 Base-Backbone interact. energy: -0.301 local terms energy: -141.912282 where: bonds (distance) C4'-P energy: -19.155 bonds (distance) P-C4' energy: -26.893 flat angles C4'-P-C4' energy: -30.801 flat angles P-C4'-P energy: -24.761 tors. eta vs tors. theta energy: -40.303 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -421.656992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.656992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.794887 (E_RNA) where: Base-Base interactions energy: -291.397 where: short stacking energy: -130.131 Base-Backbone interact. energy: -0.006 local terms energy: -130.392236 where: bonds (distance) C4'-P energy: -21.394 bonds (distance) P-C4' energy: -18.797 flat angles C4'-P-C4' energy: -27.215 flat angles P-C4'-P energy: -21.449 tors. eta vs tors. theta energy: -41.537 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -319.579676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.579676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.632717 (E_RNA) where: Base-Base interactions energy: -205.000 where: short stacking energy: -90.685 Base-Backbone interact. energy: -0.103 local terms energy: -114.529678 where: bonds (distance) C4'-P energy: -21.525 bonds (distance) P-C4' energy: -27.783 flat angles C4'-P-C4' energy: -23.929 flat angles P-C4'-P energy: -15.016 tors. eta vs tors. theta energy: -26.276 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: 481 Temperature: 1.250000 Total energy: -306.946820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.946820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.280499 (E_RNA) where: Base-Base interactions energy: -197.746 where: short stacking energy: -100.028 Base-Backbone interact. energy: -0.293 local terms energy: -109.240769 where: bonds (distance) C4'-P energy: -22.978 bonds (distance) P-C4' energy: -23.899 flat angles C4'-P-C4' energy: -24.300 flat angles P-C4'-P energy: -11.282 tors. eta vs tors. theta energy: -26.781 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: 9, replica: 6 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -305.788693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.788693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.940176 (E_RNA) where: Base-Base interactions energy: -198.119 where: short stacking energy: -83.626 Base-Backbone interact. energy: -0.089 local terms energy: -107.731974 where: bonds (distance) C4'-P energy: -21.242 bonds (distance) P-C4' energy: -23.039 flat angles C4'-P-C4' energy: -24.310 flat angles P-C4'-P energy: -18.400 tors. eta vs tors. theta energy: -20.742 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: 8 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -330.186361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.186361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.366263 (E_RNA) where: Base-Base interactions energy: -212.892 where: short stacking energy: -100.051 Base-Backbone interact. energy: -0.222 local terms energy: -117.252290 where: bonds (distance) C4'-P energy: -21.971 bonds (distance) P-C4' energy: -26.873 flat angles C4'-P-C4' energy: -26.944 flat angles P-C4'-P energy: -15.298 tors. eta vs tors. theta energy: -26.167 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -480.174972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.174972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.214141 (E_RNA) where: Base-Base interactions energy: -333.001 where: short stacking energy: -152.506 Base-Backbone interact. energy: 0.359 local terms energy: -147.572080 where: bonds (distance) C4'-P energy: -23.739 bonds (distance) P-C4' energy: -27.747 flat angles C4'-P-C4' energy: -28.253 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -44.338 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -488.741170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.741170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.777383 (E_RNA) where: Base-Base interactions energy: -329.251 where: short stacking energy: -150.582 Base-Backbone interact. energy: -0.747 local terms energy: -158.779576 where: bonds (distance) C4'-P energy: -22.407 bonds (distance) P-C4' energy: -29.479 flat angles C4'-P-C4' energy: -34.223 flat angles P-C4'-P energy: -26.371 tors. eta vs tors. theta energy: -46.300 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: 4 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -477.480389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.480389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.637404 (E_RNA) where: Base-Base interactions energy: -333.925 where: short stacking energy: -154.802 Base-Backbone interact. energy: -0.062 local terms energy: -143.649727 where: bonds (distance) C4'-P energy: -26.924 bonds (distance) P-C4' energy: -20.328 flat angles C4'-P-C4' energy: -29.406 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -44.405 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -463.155845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.155845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.330441 (E_RNA) where: Base-Base interactions energy: -317.404 where: short stacking energy: -143.287 Base-Backbone interact. energy: -0.166 local terms energy: -145.759689 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -26.835 flat angles C4'-P-C4' energy: -28.515 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: -45.546 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: 482 Temperature: 1.100000 Total energy: -465.116363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.116363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.130809 (E_RNA) where: Base-Base interactions energy: -323.034 where: short stacking energy: -140.004 Base-Backbone interact. energy: -0.108 local terms energy: -141.988648 where: bonds (distance) C4'-P energy: -26.355 bonds (distance) P-C4' energy: -20.452 flat angles C4'-P-C4' energy: -28.751 flat angles P-C4'-P energy: -23.941 tors. eta vs tors. theta energy: -42.491 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -398.491850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.491850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.557842 (E_RNA) where: Base-Base interactions energy: -269.168 where: short stacking energy: -124.969 Base-Backbone interact. energy: -0.261 local terms energy: -129.128860 where: bonds (distance) C4'-P energy: -27.061 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -20.912 flat angles P-C4'-P energy: -19.948 tors. eta vs tors. theta energy: -35.926 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: 5 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -332.719486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.719486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.749568 (E_RNA) where: Base-Base interactions energy: -222.615 where: short stacking energy: -107.966 Base-Backbone interact. energy: -0.098 local terms energy: -110.036348 where: bonds (distance) C4'-P energy: -22.033 bonds (distance) P-C4' energy: -24.490 flat angles C4'-P-C4' energy: -29.045 flat angles P-C4'-P energy: -16.402 tors. eta vs tors. theta energy: -18.066 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -303.400487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.400487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.701063 (E_RNA) where: Base-Base interactions energy: -192.311 where: short stacking energy: -90.821 Base-Backbone interact. energy: -0.113 local terms energy: -111.276362 where: bonds (distance) C4'-P energy: -27.371 bonds (distance) P-C4' energy: -27.549 flat angles C4'-P-C4' energy: -27.553 flat angles P-C4'-P energy: -9.891 tors. eta vs tors. theta energy: -18.912 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -335.602333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.602333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.640939 (E_RNA) where: Base-Base interactions energy: -218.683 where: short stacking energy: -99.325 Base-Backbone interact. energy: -0.696 local terms energy: -116.261901 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -26.105 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -18.893 tors. eta vs tors. theta energy: -17.777 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: 6 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -266.773915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.773915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.946410 (E_RNA) where: Base-Base interactions energy: -175.916 where: short stacking energy: -83.284 Base-Backbone interact. energy: -0.285 local terms energy: -90.746206 where: bonds (distance) C4'-P energy: -22.742 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -17.783 flat angles P-C4'-P energy: -11.340 tors. eta vs tors. theta energy: -12.885 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: 1, replica: 2 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -487.088855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.088855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.115648 (E_RNA) where: Base-Base interactions energy: -335.338 where: short stacking energy: -156.723 Base-Backbone interact. energy: -0.003 local terms energy: -151.774308 where: bonds (distance) C4'-P energy: -26.921 bonds (distance) P-C4' energy: -28.411 flat angles C4'-P-C4' energy: -28.666 flat angles P-C4'-P energy: -21.615 tors. eta vs tors. theta energy: -46.161 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: 4 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -485.562064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.562064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.646433 (E_RNA) where: Base-Base interactions energy: -336.846 where: short stacking energy: -157.748 Base-Backbone interact. energy: -0.053 local terms energy: -148.747596 where: bonds (distance) C4'-P energy: -26.055 bonds (distance) P-C4' energy: -24.219 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -20.766 tors. eta vs tors. theta energy: -45.988 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: 1 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -473.912662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.912662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.128523 (E_RNA) where: Base-Base interactions energy: -324.621 where: short stacking energy: -150.477 Base-Backbone interact. energy: -0.538 local terms energy: -148.970360 where: bonds (distance) C4'-P energy: -21.982 bonds (distance) P-C4' energy: -27.941 flat angles C4'-P-C4' energy: -33.141 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -43.185 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: 9 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -459.944406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.944406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.944406 (E_RNA) where: Base-Base interactions energy: -312.322 where: short stacking energy: -140.709 Base-Backbone interact. energy: -0.067 local terms energy: -147.555846 where: bonds (distance) C4'-P energy: -23.012 bonds (distance) P-C4' energy: -30.316 flat angles C4'-P-C4' energy: -29.198 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -43.407 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: 5, replica: 3 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -454.971738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.971738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.971738 (E_RNA) where: Base-Base interactions energy: -313.629 where: short stacking energy: -142.784 Base-Backbone interact. energy: -0.069 local terms energy: -141.273455 where: bonds (distance) C4'-P energy: -24.042 bonds (distance) P-C4' energy: -25.235 flat angles C4'-P-C4' energy: -29.165 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -42.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -344.507035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.507035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.642629 (E_RNA) where: Base-Base interactions energy: -237.628 where: short stacking energy: -105.621 Base-Backbone interact. energy: -0.145 local terms energy: -106.870283 where: bonds (distance) C4'-P energy: -17.202 bonds (distance) P-C4' energy: -21.832 flat angles C4'-P-C4' energy: -29.770 flat angles P-C4'-P energy: -10.467 tors. eta vs tors. theta energy: -27.599 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: 7, replica: 7 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -381.693889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.693889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.736151 (E_RNA) where: Base-Base interactions energy: -261.629 where: short stacking energy: -115.033 Base-Backbone interact. energy: -0.346 local terms energy: -119.761154 where: bonds (distance) C4'-P energy: -19.241 bonds (distance) P-C4' energy: -29.064 flat angles C4'-P-C4' energy: -30.253 flat angles P-C4'-P energy: -13.301 tors. eta vs tors. theta energy: -27.902 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: 8 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -300.743743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.743743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.743743 (E_RNA) where: Base-Base interactions energy: -200.485 where: short stacking energy: -85.033 Base-Backbone interact. energy: 0.862 local terms energy: -101.120379 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -24.337 flat angles C4'-P-C4' energy: -22.331 flat angles P-C4'-P energy: -18.655 tors. eta vs tors. theta energy: -13.452 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -323.235171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.235171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.282620 (E_RNA) where: Base-Base interactions energy: -208.496 where: short stacking energy: -93.912 Base-Backbone interact. energy: 0.586 local terms energy: -115.373115 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -28.523 flat angles C4'-P-C4' energy: -21.593 flat angles P-C4'-P energy: -15.846 tors. eta vs tors. theta energy: -24.372 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -278.457217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.457217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.493125 (E_RNA) where: Base-Base interactions energy: -181.586 where: short stacking energy: -65.766 Base-Backbone interact. energy: -1.153 local terms energy: -95.753898 where: bonds (distance) C4'-P energy: -22.847 bonds (distance) P-C4' energy: -26.435 flat angles C4'-P-C4' energy: -23.235 flat angles P-C4'-P energy: -13.466 tors. eta vs tors. theta energy: -9.772 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: 484 Temperature: 0.900000 Total energy: -496.290843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.290843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.308670 (E_RNA) where: Base-Base interactions energy: -334.736 where: short stacking energy: -147.354 Base-Backbone interact. energy: -0.003 local terms energy: -161.570305 where: bonds (distance) C4'-P energy: -26.767 bonds (distance) P-C4' energy: -31.116 flat angles C4'-P-C4' energy: -32.237 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -48.155 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: 2 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -474.059800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.059800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.325756 (E_RNA) where: Base-Base interactions energy: -326.007 where: short stacking energy: -144.382 Base-Backbone interact. energy: -0.390 local terms energy: -147.928961 where: bonds (distance) C4'-P energy: -27.724 bonds (distance) P-C4' energy: -30.797 flat angles C4'-P-C4' energy: -29.912 flat angles P-C4'-P energy: -15.505 tors. eta vs tors. theta energy: -43.991 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: 9 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -473.835830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.835830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.983048 (E_RNA) where: Base-Base interactions energy: -323.832 where: short stacking energy: -154.511 Base-Backbone interact. energy: -0.143 local terms energy: -150.008176 where: bonds (distance) C4'-P energy: -24.218 bonds (distance) P-C4' energy: -27.790 flat angles C4'-P-C4' energy: -32.255 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -44.036 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: 1 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -470.257174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.257174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.409670 (E_RNA) where: Base-Base interactions energy: -317.718 where: short stacking energy: -149.657 Base-Backbone interact. energy: -1.378 local terms energy: -151.313262 where: bonds (distance) C4'-P energy: -27.176 bonds (distance) P-C4' energy: -30.244 flat angles C4'-P-C4' energy: -28.564 flat angles P-C4'-P energy: -21.322 tors. eta vs tors. theta energy: -44.009 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: 484 Temperature: 1.100000 Total energy: -439.533974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.533974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.600347 (E_RNA) where: Base-Base interactions energy: -304.641 where: short stacking energy: -138.183 Base-Backbone interact. energy: -0.003 local terms energy: -134.955514 where: bonds (distance) C4'-P energy: -24.445 bonds (distance) P-C4' energy: -24.941 flat angles C4'-P-C4' energy: -29.934 flat angles P-C4'-P energy: -18.296 tors. eta vs tors. theta energy: -37.338 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: 5 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -330.838059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.838059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.839861 (E_RNA) where: Base-Base interactions energy: -218.828 where: short stacking energy: -100.784 Base-Backbone interact. energy: -0.259 local terms energy: -111.753142 where: bonds (distance) C4'-P energy: -22.837 bonds (distance) P-C4' energy: -26.542 flat angles C4'-P-C4' energy: -17.235 flat angles P-C4'-P energy: -20.973 tors. eta vs tors. theta energy: -24.166 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -404.653871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.653871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.819288 (E_RNA) where: Base-Base interactions energy: -270.699 where: short stacking energy: -119.669 Base-Backbone interact. energy: -0.112 local terms energy: -134.008352 where: bonds (distance) C4'-P energy: -21.741 bonds (distance) P-C4' energy: -24.243 flat angles C4'-P-C4' energy: -29.337 flat angles P-C4'-P energy: -20.138 tors. eta vs tors. theta energy: -38.549 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: 8 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -327.719424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.719424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.941939 (E_RNA) where: Base-Base interactions energy: -208.145 where: short stacking energy: -93.614 Base-Backbone interact. energy: -1.450 local terms energy: -118.347007 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -27.933 flat angles C4'-P-C4' energy: -24.553 flat angles P-C4'-P energy: -17.500 tors. eta vs tors. theta energy: -23.223 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: 10 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -294.195944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.195944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.618305 (E_RNA) where: Base-Base interactions energy: -190.487 where: short stacking energy: -83.671 Base-Backbone interact. energy: -0.234 local terms energy: -103.897600 where: bonds (distance) C4'-P energy: -24.287 bonds (distance) P-C4' energy: -19.431 flat angles C4'-P-C4' energy: -23.027 flat angles P-C4'-P energy: -20.403 tors. eta vs tors. theta energy: -16.750 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: 10, replica: 6 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -295.483271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.483271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.860755 (E_RNA) where: Base-Base interactions energy: -192.573 where: short stacking energy: -77.826 Base-Backbone interact. energy: 1.689 local terms energy: -104.976788 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -25.454 flat angles C4'-P-C4' energy: -26.844 flat angles P-C4'-P energy: -13.976 tors. eta vs tors. theta energy: -13.674 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: 1, replica: 4 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -486.660643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.660643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.694278 (E_RNA) where: Base-Base interactions energy: -338.074 where: short stacking energy: -151.387 Base-Backbone interact. energy: -0.575 local terms energy: -148.045951 where: bonds (distance) C4'-P energy: -27.043 bonds (distance) P-C4' energy: -28.636 flat angles C4'-P-C4' energy: -29.533 flat angles P-C4'-P energy: -23.485 tors. eta vs tors. theta energy: -39.350 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: 2 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -480.333625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.333625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.339946 (E_RNA) where: Base-Base interactions energy: -327.898 where: short stacking energy: -154.775 Base-Backbone interact. energy: -0.513 local terms energy: -151.929614 where: bonds (distance) C4'-P energy: -26.080 bonds (distance) P-C4' energy: -23.027 flat angles C4'-P-C4' energy: -33.902 flat angles P-C4'-P energy: -23.813 tors. eta vs tors. theta energy: -45.107 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -470.851303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.851303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.939570 (E_RNA) where: Base-Base interactions energy: -332.128 where: short stacking energy: -150.559 Base-Backbone interact. energy: -0.281 local terms energy: -138.530019 where: bonds (distance) C4'-P energy: -19.417 bonds (distance) P-C4' energy: -26.183 flat angles C4'-P-C4' energy: -30.253 flat angles P-C4'-P energy: -19.384 tors. eta vs tors. theta energy: -43.293 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: 1 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -463.953985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.953985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.953985 (E_RNA) where: Base-Base interactions energy: -321.003 where: short stacking energy: -144.976 Base-Backbone interact. energy: 0.141 local terms energy: -143.091876 where: bonds (distance) C4'-P energy: -12.547 bonds (distance) P-C4' energy: -29.483 flat angles C4'-P-C4' energy: -34.916 flat angles P-C4'-P energy: -19.658 tors. eta vs tors. theta energy: -46.488 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -428.249533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.249533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.290097 (E_RNA) where: Base-Base interactions energy: -294.919 where: short stacking energy: -146.264 Base-Backbone interact. energy: -0.082 local terms energy: -133.288791 where: bonds (distance) C4'-P energy: -20.678 bonds (distance) P-C4' energy: -22.015 flat angles C4'-P-C4' energy: -28.099 flat angles P-C4'-P energy: -21.755 tors. eta vs tors. theta energy: -40.742 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: 7 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -403.104758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.104758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.301692 (E_RNA) where: Base-Base interactions energy: -278.223 where: short stacking energy: -130.438 Base-Backbone interact. energy: -0.150 local terms energy: -124.928373 where: bonds (distance) C4'-P energy: -22.700 bonds (distance) P-C4' energy: -21.667 flat angles C4'-P-C4' energy: -28.941 flat angles P-C4'-P energy: -17.959 tors. eta vs tors. theta energy: -33.662 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -319.428360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.428360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.461145 (E_RNA) where: Base-Base interactions energy: -201.525 where: short stacking energy: -83.544 Base-Backbone interact. energy: -0.686 local terms energy: -117.249943 where: bonds (distance) C4'-P energy: -22.801 bonds (distance) P-C4' energy: -22.352 flat angles C4'-P-C4' energy: -30.448 flat angles P-C4'-P energy: -18.677 tors. eta vs tors. theta energy: -22.972 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -319.640050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.640050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.712910 (E_RNA) where: Base-Base interactions energy: -216.430 where: short stacking energy: -91.091 Base-Backbone interact. energy: -0.023 local terms energy: -103.260461 where: bonds (distance) C4'-P energy: -21.688 bonds (distance) P-C4' energy: -17.205 flat angles C4'-P-C4' energy: -27.828 flat angles P-C4'-P energy: -15.027 tors. eta vs tors. theta energy: -21.513 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: 10 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -276.689344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.689344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.914885 (E_RNA) where: Base-Base interactions energy: -182.784 where: short stacking energy: -83.593 Base-Backbone interact. energy: 1.596 local terms energy: -95.726342 where: bonds (distance) C4'-P energy: -19.390 bonds (distance) P-C4' energy: -23.016 flat angles C4'-P-C4' energy: -26.573 flat angles P-C4'-P energy: -12.086 tors. eta vs tors. theta energy: -14.661 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -284.559262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.559262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.589944 (E_RNA) where: Base-Base interactions energy: -184.453 where: short stacking energy: -82.098 Base-Backbone interact. energy: -0.551 local terms energy: -99.586461 where: bonds (distance) C4'-P energy: -22.971 bonds (distance) P-C4' energy: -28.003 flat angles C4'-P-C4' energy: -23.769 flat angles P-C4'-P energy: -13.463 tors. eta vs tors. theta energy: -11.382 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -487.333458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.333458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.430549 (E_RNA) where: Base-Base interactions energy: -332.245 where: short stacking energy: -158.823 Base-Backbone interact. energy: -0.010 local terms energy: -155.176096 where: bonds (distance) C4'-P energy: -30.156 bonds (distance) P-C4' energy: -28.464 flat angles C4'-P-C4' energy: -33.099 flat angles P-C4'-P energy: -15.337 tors. eta vs tors. theta energy: -48.120 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: 4 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -487.513940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.513940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.576241 (E_RNA) where: Base-Base interactions energy: -335.351 where: short stacking energy: -148.897 Base-Backbone interact. energy: -1.051 local terms energy: -151.174009 where: bonds (distance) C4'-P energy: -28.754 bonds (distance) P-C4' energy: -27.684 flat angles C4'-P-C4' energy: -32.180 flat angles P-C4'-P energy: -19.109 tors. eta vs tors. theta energy: -43.448 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: 9 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -464.763698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.763698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.851065 (E_RNA) where: Base-Base interactions energy: -332.504 where: short stacking energy: -148.767 Base-Backbone interact. energy: -0.009 local terms energy: -132.337199 where: bonds (distance) C4'-P energy: -20.475 bonds (distance) P-C4' energy: -24.985 flat angles C4'-P-C4' energy: -27.600 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -36.408 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -463.131586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.131586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.238862 (E_RNA) where: Base-Base interactions energy: -323.453 where: short stacking energy: -146.172 Base-Backbone interact. energy: 0.062 local terms energy: -139.848291 where: bonds (distance) C4'-P energy: -21.655 bonds (distance) P-C4' energy: -28.150 flat angles C4'-P-C4' energy: -27.891 flat angles P-C4'-P energy: -17.172 tors. eta vs tors. theta energy: -44.981 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -421.321958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.321958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.464740 (E_RNA) where: Base-Base interactions energy: -284.162 where: short stacking energy: -132.700 Base-Backbone interact. energy: -0.404 local terms energy: -136.898745 where: bonds (distance) C4'-P energy: -21.133 bonds (distance) P-C4' energy: -29.706 flat angles C4'-P-C4' energy: -29.324 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: -36.617 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: 486 Temperature: 1.150000 Total energy: -413.004360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.004360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.021129 (E_RNA) where: Base-Base interactions energy: -275.902 where: short stacking energy: -126.330 Base-Backbone interact. energy: -0.153 local terms energy: -136.966297 where: bonds (distance) C4'-P energy: -18.869 bonds (distance) P-C4' energy: -28.621 flat angles C4'-P-C4' energy: -29.023 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -38.711 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: 7, replica: 8 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -377.149701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.149701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.298765 (E_RNA) where: Base-Base interactions energy: -248.355 where: short stacking energy: -122.636 Base-Backbone interact. energy: 0.137 local terms energy: -129.080439 where: bonds (distance) C4'-P energy: -25.285 bonds (distance) P-C4' energy: -25.672 flat angles C4'-P-C4' energy: -29.545 flat angles P-C4'-P energy: -14.873 tors. eta vs tors. theta energy: -33.705 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: 5 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -326.098814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.098814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.158657 (E_RNA) where: Base-Base interactions energy: -218.019 where: short stacking energy: -102.725 Base-Backbone interact. energy: 0.163 local terms energy: -108.303127 where: bonds (distance) C4'-P energy: -21.799 bonds (distance) P-C4' energy: -21.754 flat angles C4'-P-C4' energy: -25.709 flat angles P-C4'-P energy: -18.659 tors. eta vs tors. theta energy: -20.382 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: 10 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -300.945163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.945163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.366831 (E_RNA) where: Base-Base interactions energy: -192.341 where: short stacking energy: -88.917 Base-Backbone interact. energy: -0.125 local terms energy: -108.900783 where: bonds (distance) C4'-P energy: -17.830 bonds (distance) P-C4' energy: -23.748 flat angles C4'-P-C4' energy: -25.718 flat angles P-C4'-P energy: -19.970 tors. eta vs tors. theta energy: -21.636 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: 10, replica: 6 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -277.736831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.736831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.892856 (E_RNA) where: Base-Base interactions energy: -188.312 where: short stacking energy: -87.883 Base-Backbone interact. energy: -0.253 local terms energy: -89.327418 where: bonds (distance) C4'-P energy: -19.133 bonds (distance) P-C4' energy: -14.760 flat angles C4'-P-C4' energy: -21.881 flat angles P-C4'-P energy: -16.629 tors. eta vs tors. theta energy: -16.924 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -485.945606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.945606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.095471 (E_RNA) where: Base-Base interactions energy: -327.682 where: short stacking energy: -153.948 Base-Backbone interact. energy: -0.051 local terms energy: -158.362942 where: bonds (distance) C4'-P energy: -28.423 bonds (distance) P-C4' energy: -29.822 flat angles C4'-P-C4' energy: -32.600 flat angles P-C4'-P energy: -23.500 tors. eta vs tors. theta energy: -44.017 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -489.353919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.353919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.353919 (E_RNA) where: Base-Base interactions energy: -340.272 where: short stacking energy: -153.841 Base-Backbone interact. energy: -0.303 local terms energy: -148.779113 where: bonds (distance) C4'-P energy: -29.992 bonds (distance) P-C4' energy: -18.347 flat angles C4'-P-C4' energy: -33.052 flat angles P-C4'-P energy: -20.418 tors. eta vs tors. theta energy: -46.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -457.314156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.314156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.424609 (E_RNA) where: Base-Base interactions energy: -325.780 where: short stacking energy: -149.186 Base-Backbone interact. energy: -0.019 local terms energy: -131.624841 where: bonds (distance) C4'-P energy: -17.365 bonds (distance) P-C4' energy: -27.198 flat angles C4'-P-C4' energy: -30.932 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: -38.412 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: 7 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -443.292584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.292584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.368960 (E_RNA) where: Base-Base interactions energy: -307.806 where: short stacking energy: -136.911 Base-Backbone interact. energy: 0.473 local terms energy: -136.035583 where: bonds (distance) C4'-P energy: -26.497 bonds (distance) P-C4' energy: -26.994 flat angles C4'-P-C4' energy: -26.450 flat angles P-C4'-P energy: -17.528 tors. eta vs tors. theta energy: -38.566 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: 1 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -454.776404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.776404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.817316 (E_RNA) where: Base-Base interactions energy: -308.743 where: short stacking energy: -142.834 Base-Backbone interact. energy: -0.255 local terms energy: -145.819296 where: bonds (distance) C4'-P energy: -22.680 bonds (distance) P-C4' energy: -27.755 flat angles C4'-P-C4' energy: -28.486 flat angles P-C4'-P energy: -24.399 tors. eta vs tors. theta energy: -42.500 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: 3 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -405.323604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.323604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.396901 (E_RNA) where: Base-Base interactions energy: -285.473 where: short stacking energy: -132.859 Base-Backbone interact. energy: -0.096 local terms energy: -119.828560 where: bonds (distance) C4'-P energy: -19.211 bonds (distance) P-C4' energy: -24.336 flat angles C4'-P-C4' energy: -24.775 flat angles P-C4'-P energy: -15.510 tors. eta vs tors. theta energy: -35.996 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: 8 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -340.885128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.885128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.016435 (E_RNA) where: Base-Base interactions energy: -229.928 where: short stacking energy: -106.377 Base-Backbone interact. energy: -0.253 local terms energy: -110.835468 where: bonds (distance) C4'-P energy: -19.278 bonds (distance) P-C4' energy: -26.765 flat angles C4'-P-C4' energy: -27.403 flat angles P-C4'-P energy: -8.732 tors. eta vs tors. theta energy: -28.658 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: 5 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -307.682912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.682912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.921743 (E_RNA) where: Base-Base interactions energy: -204.433 where: short stacking energy: -93.708 Base-Backbone interact. energy: -0.535 local terms energy: -102.953672 where: bonds (distance) C4'-P energy: -22.544 bonds (distance) P-C4' energy: -27.571 flat angles C4'-P-C4' energy: -24.982 flat angles P-C4'-P energy: -12.770 tors. eta vs tors. theta energy: -15.086 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: 487 Temperature: 1.300000 Total energy: -315.789328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.789328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.109035 (E_RNA) where: Base-Base interactions energy: -207.684 where: short stacking energy: -89.474 Base-Backbone interact. energy: -0.543 local terms energy: -107.881738 where: bonds (distance) C4'-P energy: -24.319 bonds (distance) P-C4' energy: -24.948 flat angles C4'-P-C4' energy: -27.259 flat angles P-C4'-P energy: -11.586 tors. eta vs tors. theta energy: -19.769 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: 6 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -322.271613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.271613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.371762 (E_RNA) where: Base-Base interactions energy: -213.468 where: short stacking energy: -95.786 Base-Backbone interact. energy: 0.332 local terms energy: -109.235589 where: bonds (distance) C4'-P energy: -22.555 bonds (distance) P-C4' energy: -23.668 flat angles C4'-P-C4' energy: -21.628 flat angles P-C4'-P energy: -19.230 tors. eta vs tors. theta energy: -22.155 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -487.698241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.698241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.729559 (E_RNA) where: Base-Base interactions energy: -332.514 where: short stacking energy: -158.135 Base-Backbone interact. energy: -0.045 local terms energy: -155.171413 where: bonds (distance) C4'-P energy: -26.510 bonds (distance) P-C4' energy: -31.112 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -45.990 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: 2 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -483.088305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.088305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.088305 (E_RNA) where: Base-Base interactions energy: -331.338 where: short stacking energy: -155.319 Base-Backbone interact. energy: -0.866 local terms energy: -150.884484 where: bonds (distance) C4'-P energy: -22.821 bonds (distance) P-C4' energy: -28.821 flat angles C4'-P-C4' energy: -31.472 flat angles P-C4'-P energy: -21.508 tors. eta vs tors. theta energy: -46.263 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -474.401328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.401328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.504853 (E_RNA) where: Base-Base interactions energy: -322.373 where: short stacking energy: -155.790 Base-Backbone interact. energy: -0.023 local terms energy: -152.108730 where: bonds (distance) C4'-P energy: -28.354 bonds (distance) P-C4' energy: -28.996 flat angles C4'-P-C4' energy: -30.136 flat angles P-C4'-P energy: -19.617 tors. eta vs tors. theta energy: -45.006 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -469.624995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.624995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.641863 (E_RNA) where: Base-Base interactions energy: -318.673 where: short stacking energy: -144.849 Base-Backbone interact. energy: -0.081 local terms energy: -150.887710 where: bonds (distance) C4'-P energy: -26.964 bonds (distance) P-C4' energy: -23.276 flat angles C4'-P-C4' energy: -32.322 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -45.116 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -418.537526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.537526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.657008 (E_RNA) where: Base-Base interactions energy: -287.927 where: short stacking energy: -130.732 Base-Backbone interact. energy: -0.057 local terms energy: -130.673891 where: bonds (distance) C4'-P energy: -18.256 bonds (distance) P-C4' energy: -27.353 flat angles C4'-P-C4' energy: -28.416 flat angles P-C4'-P energy: -20.797 tors. eta vs tors. theta energy: -35.852 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: 3 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -396.457114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.457114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.497607 (E_RNA) where: Base-Base interactions energy: -268.213 where: short stacking energy: -118.339 Base-Backbone interact. energy: -0.103 local terms energy: -128.181513 where: bonds (distance) C4'-P energy: -22.565 bonds (distance) P-C4' energy: -25.426 flat angles C4'-P-C4' energy: -27.524 flat angles P-C4'-P energy: -21.656 tors. eta vs tors. theta energy: -31.011 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -344.733616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.733616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.888167 (E_RNA) where: Base-Base interactions energy: -229.816 where: short stacking energy: -112.992 Base-Backbone interact. energy: -0.338 local terms energy: -114.734358 where: bonds (distance) C4'-P energy: -26.869 bonds (distance) P-C4' energy: -21.455 flat angles C4'-P-C4' energy: -19.631 flat angles P-C4'-P energy: -18.311 tors. eta vs tors. theta energy: -28.469 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -314.514338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.514338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.573427 (E_RNA) where: Base-Base interactions energy: -206.387 where: short stacking energy: -87.502 Base-Backbone interact. energy: -0.902 local terms energy: -107.284730 where: bonds (distance) C4'-P energy: -17.734 bonds (distance) P-C4' energy: -27.988 flat angles C4'-P-C4' energy: -21.192 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -18.577 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -346.438955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.438955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.454225 (E_RNA) where: Base-Base interactions energy: -248.302 where: short stacking energy: -104.401 Base-Backbone interact. energy: -0.371 local terms energy: -97.781195 where: bonds (distance) C4'-P energy: -17.878 bonds (distance) P-C4' energy: -24.067 flat angles C4'-P-C4' energy: -18.132 flat angles P-C4'-P energy: -13.137 tors. eta vs tors. theta energy: -24.567 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -291.104988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.104988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.144543 (E_RNA) where: Base-Base interactions energy: -193.814 where: short stacking energy: -75.588 Base-Backbone interact. energy: -0.236 local terms energy: -97.094567 where: bonds (distance) C4'-P energy: -19.626 bonds (distance) P-C4' energy: -22.759 flat angles C4'-P-C4' energy: -19.337 flat angles P-C4'-P energy: -16.872 tors. eta vs tors. theta energy: -18.501 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: 489 Temperature: 0.900000 Total energy: -493.398318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.398318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.529388 (E_RNA) where: Base-Base interactions energy: -341.606 where: short stacking energy: -166.738 Base-Backbone interact. energy: -0.599 local terms energy: -151.323896 where: bonds (distance) C4'-P energy: -25.185 bonds (distance) P-C4' energy: -27.951 flat angles C4'-P-C4' energy: -30.085 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -46.094 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: 7 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -487.389241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.389241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.524629 (E_RNA) where: Base-Base interactions energy: -332.572 where: short stacking energy: -147.564 Base-Backbone interact. energy: -0.002 local terms energy: -154.950150 where: bonds (distance) C4'-P energy: -29.714 bonds (distance) P-C4' energy: -24.616 flat angles C4'-P-C4' energy: -32.726 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -44.341 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: 3, replica: 2 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -473.273957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.273957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.565063 (E_RNA) where: Base-Base interactions energy: -322.334 where: short stacking energy: -143.445 Base-Backbone interact. energy: -0.074 local terms energy: -151.156933 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -26.956 flat angles C4'-P-C4' energy: -33.201 flat angles P-C4'-P energy: -23.510 tors. eta vs tors. theta energy: -43.693 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -459.116113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.116113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.327768 (E_RNA) where: Base-Base interactions energy: -313.023 where: short stacking energy: -146.645 Base-Backbone interact. energy: -0.009 local terms energy: -146.295473 where: bonds (distance) C4'-P energy: -26.929 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -28.890 flat angles P-C4'-P energy: -18.929 tors. eta vs tors. theta energy: -44.909 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: 1 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -437.120463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.120463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.222478 (E_RNA) where: Base-Base interactions energy: -309.501 where: short stacking energy: -140.620 Base-Backbone interact. energy: -0.028 local terms energy: -127.693166 where: bonds (distance) C4'-P energy: -12.124 bonds (distance) P-C4' energy: -22.988 flat angles C4'-P-C4' energy: -32.163 flat angles P-C4'-P energy: -18.617 tors. eta vs tors. theta energy: -41.801 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: 3 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -408.618780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.618780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.826151 (E_RNA) where: Base-Base interactions energy: -270.060 where: short stacking energy: -128.361 Base-Backbone interact. energy: -0.006 local terms energy: -138.760841 where: bonds (distance) C4'-P energy: -26.213 bonds (distance) P-C4' energy: -26.692 flat angles C4'-P-C4' energy: -29.663 flat angles P-C4'-P energy: -17.388 tors. eta vs tors. theta energy: -38.805 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: 8 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -356.928838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.928838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.193533 (E_RNA) where: Base-Base interactions energy: -223.317 where: short stacking energy: -112.381 Base-Backbone interact. energy: -0.244 local terms energy: -133.633060 where: bonds (distance) C4'-P energy: -17.585 bonds (distance) P-C4' energy: -30.107 flat angles C4'-P-C4' energy: -30.491 flat angles P-C4'-P energy: -23.696 tors. eta vs tors. theta energy: -31.753 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -343.680706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.680706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.864553 (E_RNA) where: Base-Base interactions energy: -238.545 where: short stacking energy: -103.007 Base-Backbone interact. energy: -0.445 local terms energy: -104.874834 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -22.142 flat angles C4'-P-C4' energy: -22.025 flat angles P-C4'-P energy: -11.514 tors. eta vs tors. theta energy: -25.588 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: 10 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -296.632279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.632279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.890659 (E_RNA) where: Base-Base interactions energy: -200.437 where: short stacking energy: -90.412 Base-Backbone interact. energy: -0.770 local terms energy: -95.682973 where: bonds (distance) C4'-P energy: -18.884 bonds (distance) P-C4' energy: -24.843 flat angles C4'-P-C4' energy: -18.193 flat angles P-C4'-P energy: -14.625 tors. eta vs tors. theta energy: -19.137 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: 10, replica: 6 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -299.180598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.180598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.458112 (E_RNA) where: Base-Base interactions energy: -205.318 where: short stacking energy: -90.705 Base-Backbone interact. energy: 0.929 local terms energy: -95.069430 where: bonds (distance) C4'-P energy: -19.907 bonds (distance) P-C4' energy: -16.805 flat angles C4'-P-C4' energy: -22.259 flat angles P-C4'-P energy: -15.700 tors. eta vs tors. theta energy: -20.398 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: 1, replica: 4 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -495.771375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.771375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.825993 (E_RNA) where: Base-Base interactions energy: -336.001 where: short stacking energy: -154.143 Base-Backbone interact. energy: -0.013 local terms energy: -159.811174 where: bonds (distance) C4'-P energy: -31.531 bonds (distance) P-C4' energy: -23.413 flat angles C4'-P-C4' energy: -33.309 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -47.717 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -485.969324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.969324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.970371 (E_RNA) where: Base-Base interactions energy: -335.168 where: short stacking energy: -157.644 Base-Backbone interact. energy: -0.614 local terms energy: -150.188293 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -26.389 flat angles C4'-P-C4' energy: -31.177 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -44.170 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -471.941039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.941039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.012859 (E_RNA) where: Base-Base interactions energy: -327.366 where: short stacking energy: -155.175 Base-Backbone interact. energy: -0.681 local terms energy: -143.965655 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -30.179 flat angles C4'-P-C4' energy: -31.045 flat angles P-C4'-P energy: -17.400 tors. eta vs tors. theta energy: -43.049 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: 490 Temperature: 1.050000 Total energy: -468.259231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.259231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.543009 (E_RNA) where: Base-Base interactions energy: -328.049 where: short stacking energy: -154.189 Base-Backbone interact. energy: -0.508 local terms energy: -139.986485 where: bonds (distance) C4'-P energy: -24.547 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -28.094 flat angles P-C4'-P energy: -18.033 tors. eta vs tors. theta energy: -43.816 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -461.211329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.211329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.517622 (E_RNA) where: Base-Base interactions energy: -317.699 where: short stacking energy: -145.673 Base-Backbone interact. energy: -0.529 local terms energy: -143.289459 where: bonds (distance) C4'-P energy: -26.370 bonds (distance) P-C4' energy: -22.129 flat angles C4'-P-C4' energy: -29.916 flat angles P-C4'-P energy: -22.980 tors. eta vs tors. theta energy: -41.894 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: 6, replica: 3 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -445.073138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.073138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.305909 (E_RNA) where: Base-Base interactions energy: -308.438 where: short stacking energy: -146.006 Base-Backbone interact. energy: -0.100 local terms energy: -136.767519 where: bonds (distance) C4'-P energy: -26.569 bonds (distance) P-C4' energy: -23.258 flat angles C4'-P-C4' energy: -26.423 flat angles P-C4'-P energy: -17.667 tors. eta vs tors. theta energy: -42.850 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: 5 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -376.633763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.633763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.838450 (E_RNA) where: Base-Base interactions energy: -251.499 where: short stacking energy: -119.939 Base-Backbone interact. energy: -0.383 local terms energy: -124.956574 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -28.658 flat angles C4'-P-C4' energy: -24.960 flat angles P-C4'-P energy: -20.096 tors. eta vs tors. theta energy: -28.300 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: 8 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -324.101276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.101276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.382632 (E_RNA) where: Base-Base interactions energy: -218.470 where: short stacking energy: -102.972 Base-Backbone interact. energy: 0.090 local terms energy: -106.002213 where: bonds (distance) C4'-P energy: -17.904 bonds (distance) P-C4' energy: -25.148 flat angles C4'-P-C4' energy: -26.436 flat angles P-C4'-P energy: -16.621 tors. eta vs tors. theta energy: -19.894 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: 9, replica: 6 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -312.616857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.616857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.661155 (E_RNA) where: Base-Base interactions energy: -214.976 where: short stacking energy: -97.715 Base-Backbone interact. energy: 2.242 local terms energy: -99.927882 where: bonds (distance) C4'-P energy: -24.141 bonds (distance) P-C4' energy: -19.735 flat angles C4'-P-C4' energy: -20.579 flat angles P-C4'-P energy: -14.916 tors. eta vs tors. theta energy: -20.556 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: 10 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -292.632562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.632562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.262417 (E_RNA) where: Base-Base interactions energy: -187.097 where: short stacking energy: -91.665 Base-Backbone interact. energy: -0.341 local terms energy: -105.824425 where: bonds (distance) C4'-P energy: -20.620 bonds (distance) P-C4' energy: -23.679 flat angles C4'-P-C4' energy: -24.473 flat angles P-C4'-P energy: -17.789 tors. eta vs tors. theta energy: -19.263 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -491.826468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.826468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.949307 (E_RNA) where: Base-Base interactions energy: -341.600 where: short stacking energy: -162.501 Base-Backbone interact. energy: -0.297 local terms energy: -150.052654 where: bonds (distance) C4'-P energy: -28.395 bonds (distance) P-C4' energy: -25.492 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -20.418 tors. eta vs tors. theta energy: -45.475 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: 7 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -483.266342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.266342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.266342 (E_RNA) where: Base-Base interactions energy: -334.316 where: short stacking energy: -154.850 Base-Backbone interact. energy: -0.090 local terms energy: -148.860276 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -28.618 flat angles C4'-P-C4' energy: -28.776 flat angles P-C4'-P energy: -20.491 tors. eta vs tors. theta energy: -43.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -457.317923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.317923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.417887 (E_RNA) where: Base-Base interactions energy: -311.152 where: short stacking energy: -145.107 Base-Backbone interact. energy: -0.059 local terms energy: -146.207388 where: bonds (distance) C4'-P energy: -25.135 bonds (distance) P-C4' energy: -26.557 flat angles C4'-P-C4' energy: -27.589 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -44.196 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: 1 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -452.222662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.222662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.414362 (E_RNA) where: Base-Base interactions energy: -315.054 where: short stacking energy: -143.498 Base-Backbone interact. energy: -0.033 local terms energy: -137.327640 where: bonds (distance) C4'-P energy: -28.791 bonds (distance) P-C4' energy: -26.439 flat angles C4'-P-C4' energy: -23.672 flat angles P-C4'-P energy: -14.204 tors. eta vs tors. theta energy: -44.222 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: 5, replica: 9 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -469.280222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.280222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.328661 (E_RNA) where: Base-Base interactions energy: -319.799 where: short stacking energy: -151.217 Base-Backbone interact. energy: -0.246 local terms energy: -149.283783 where: bonds (distance) C4'-P energy: -28.493 bonds (distance) P-C4' energy: -27.612 flat angles C4'-P-C4' energy: -29.874 flat angles P-C4'-P energy: -17.649 tors. eta vs tors. theta energy: -45.656 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -446.184394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.184394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.555468 (E_RNA) where: Base-Base interactions energy: -307.874 where: short stacking energy: -143.325 Base-Backbone interact. energy: -0.096 local terms energy: -138.585654 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -24.479 flat angles C4'-P-C4' energy: -29.115 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -38.793 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: 7, replica: 5 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -401.929729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.929729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.097567 (E_RNA) where: Base-Base interactions energy: -272.599 where: short stacking energy: -122.402 Base-Backbone interact. energy: -0.925 local terms energy: -128.573887 where: bonds (distance) C4'-P energy: -20.093 bonds (distance) P-C4' energy: -29.170 flat angles C4'-P-C4' energy: -25.464 flat angles P-C4'-P energy: -20.108 tors. eta vs tors. theta energy: -33.739 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: 6 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -341.176765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.176765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.243016 (E_RNA) where: Base-Base interactions energy: -219.010 where: short stacking energy: -98.345 Base-Backbone interact. energy: 0.396 local terms energy: -122.628225 where: bonds (distance) C4'-P energy: -28.762 bonds (distance) P-C4' energy: -28.279 flat angles C4'-P-C4' energy: -28.251 flat angles P-C4'-P energy: -15.048 tors. eta vs tors. theta energy: -22.288 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: 8 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -322.992015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.992015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.171359 (E_RNA) where: Base-Base interactions energy: -219.130 where: short stacking energy: -103.312 Base-Backbone interact. energy: -0.100 local terms energy: -103.941455 where: bonds (distance) C4'-P energy: -22.701 bonds (distance) P-C4' energy: -16.293 flat angles C4'-P-C4' energy: -23.509 flat angles P-C4'-P energy: -19.870 tors. eta vs tors. theta energy: -21.568 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: 10, replica: 10 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -289.774323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.774323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.893964 (E_RNA) where: Base-Base interactions energy: -179.541 where: short stacking energy: -83.321 Base-Backbone interact. energy: -0.395 local terms energy: -109.957323 where: bonds (distance) C4'-P energy: -20.041 bonds (distance) P-C4' energy: -25.595 flat angles C4'-P-C4' energy: -25.579 flat angles P-C4'-P energy: -16.969 tors. eta vs tors. theta energy: -21.773 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: 492 Temperature: 0.900000 Total energy: -490.704545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.704545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.822980 (E_RNA) where: Base-Base interactions energy: -328.507 where: short stacking energy: -152.414 Base-Backbone interact. energy: -0.185 local terms energy: -162.131673 where: bonds (distance) C4'-P energy: -27.385 bonds (distance) P-C4' energy: -31.322 flat angles C4'-P-C4' energy: -33.014 flat angles P-C4'-P energy: -24.817 tors. eta vs tors. theta energy: -45.594 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -482.798209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.798209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.860627 (E_RNA) where: Base-Base interactions energy: -331.697 where: short stacking energy: -153.371 Base-Backbone interact. energy: -0.080 local terms energy: -151.083165 where: bonds (distance) C4'-P energy: -21.403 bonds (distance) P-C4' energy: -31.880 flat angles C4'-P-C4' energy: -31.985 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -47.080 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: 1 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -472.929278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.929278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.929278 (E_RNA) where: Base-Base interactions energy: -323.024 where: short stacking energy: -146.684 Base-Backbone interact. energy: -0.037 local terms energy: -149.867645 where: bonds (distance) C4'-P energy: -24.652 bonds (distance) P-C4' energy: -29.159 flat angles C4'-P-C4' energy: -28.647 flat angles P-C4'-P energy: -21.765 tors. eta vs tors. theta energy: -45.645 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: 4, replica: 2 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -457.295781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.295781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.406562 (E_RNA) where: Base-Base interactions energy: -312.949 where: short stacking energy: -142.565 Base-Backbone interact. energy: -0.252 local terms energy: -144.205385 where: bonds (distance) C4'-P energy: -25.521 bonds (distance) P-C4' energy: -28.265 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -18.415 tors. eta vs tors. theta energy: -42.212 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: 9 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -464.792115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.792115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.792115 (E_RNA) where: Base-Base interactions energy: -319.488 where: short stacking energy: -151.628 Base-Backbone interact. energy: -0.001 local terms energy: -145.303010 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -23.461 flat angles C4'-P-C4' energy: -31.711 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -42.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -410.641074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.641074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.694729 (E_RNA) where: Base-Base interactions energy: -289.285 where: short stacking energy: -133.015 Base-Backbone interact. energy: -0.014 local terms energy: -121.396132 where: bonds (distance) C4'-P energy: -21.923 bonds (distance) P-C4' energy: -24.007 flat angles C4'-P-C4' energy: -25.167 flat angles P-C4'-P energy: -14.079 tors. eta vs tors. theta energy: -36.220 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: 6 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -352.951840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.951840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.091918 (E_RNA) where: Base-Base interactions energy: -229.631 where: short stacking energy: -103.621 Base-Backbone interact. energy: -0.043 local terms energy: -123.417519 where: bonds (distance) C4'-P energy: -26.979 bonds (distance) P-C4' energy: -24.741 flat angles C4'-P-C4' energy: -22.291 flat angles P-C4'-P energy: -21.588 tors. eta vs tors. theta energy: -27.819 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: 5 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -414.481989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.481989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.856687 (E_RNA) where: Base-Base interactions energy: -284.748 where: short stacking energy: -127.129 Base-Backbone interact. energy: -0.606 local terms energy: -129.503227 where: bonds (distance) C4'-P energy: -26.568 bonds (distance) P-C4' energy: -19.221 flat angles C4'-P-C4' energy: -29.070 flat angles P-C4'-P energy: -16.627 tors. eta vs tors. theta energy: -38.016 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -306.782772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.782772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.791992 (E_RNA) where: Base-Base interactions energy: -203.310 where: short stacking energy: -90.524 Base-Backbone interact. energy: -0.018 local terms energy: -103.463559 where: bonds (distance) C4'-P energy: -22.900 bonds (distance) P-C4' energy: -26.317 flat angles C4'-P-C4' energy: -19.698 flat angles P-C4'-P energy: -14.706 tors. eta vs tors. theta energy: -19.842 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -311.763630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.763630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.968201 (E_RNA) where: Base-Base interactions energy: -200.040 where: short stacking energy: -97.502 Base-Backbone interact. energy: -0.656 local terms energy: -111.272251 where: bonds (distance) C4'-P energy: -10.932 bonds (distance) P-C4' energy: -27.415 flat angles C4'-P-C4' energy: -29.671 flat angles P-C4'-P energy: -15.500 tors. eta vs tors. theta energy: -27.754 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: 1, replica: 7 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -487.530848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.530848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.583873 (E_RNA) where: Base-Base interactions energy: -333.994 where: short stacking energy: -151.777 Base-Backbone interact. energy: -0.021 local terms energy: -153.568098 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -25.865 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -47.018 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -476.071995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.071995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.126747 (E_RNA) where: Base-Base interactions energy: -325.010 where: short stacking energy: -140.996 Base-Backbone interact. energy: -0.591 local terms energy: -150.525958 where: bonds (distance) C4'-P energy: -29.375 bonds (distance) P-C4' energy: -28.333 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -18.802 tors. eta vs tors. theta energy: -43.725 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: 4 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -474.299124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.299124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.358343 (E_RNA) where: Base-Base interactions energy: -325.165 where: short stacking energy: -144.102 Base-Backbone interact. energy: -0.010 local terms energy: -149.183806 where: bonds (distance) C4'-P energy: -22.223 bonds (distance) P-C4' energy: -32.206 flat angles C4'-P-C4' energy: -29.876 flat angles P-C4'-P energy: -22.490 tors. eta vs tors. theta energy: -42.389 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -468.581384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.581384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.644439 (E_RNA) where: Base-Base interactions energy: -327.304 where: short stacking energy: -146.836 Base-Backbone interact. energy: 1.174 local terms energy: -142.514336 where: bonds (distance) C4'-P energy: -23.491 bonds (distance) P-C4' energy: -29.807 flat angles C4'-P-C4' energy: -26.188 flat angles P-C4'-P energy: -20.878 tors. eta vs tors. theta energy: -42.150 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: 2 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -455.399754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.399754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.425117 (E_RNA) where: Base-Base interactions energy: -314.238 where: short stacking energy: -138.358 Base-Backbone interact. energy: -0.015 local terms energy: -141.172210 where: bonds (distance) C4'-P energy: -25.139 bonds (distance) P-C4' energy: -29.422 flat angles C4'-P-C4' energy: -28.525 flat angles P-C4'-P energy: -19.554 tors. eta vs tors. theta energy: -38.534 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: 3 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -428.268632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.268632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.305375 (E_RNA) where: Base-Base interactions energy: -289.683 where: short stacking energy: -136.777 Base-Backbone interact. energy: -0.258 local terms energy: -138.364629 where: bonds (distance) C4'-P energy: -26.757 bonds (distance) P-C4' energy: -23.058 flat angles C4'-P-C4' energy: -33.622 flat angles P-C4'-P energy: -16.662 tors. eta vs tors. theta energy: -38.264 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: 6 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -349.554674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.554674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.587749 (E_RNA) where: Base-Base interactions energy: -244.608 where: short stacking energy: -96.318 Base-Backbone interact. energy: -0.491 local terms energy: -104.488125 where: bonds (distance) C4'-P energy: -15.203 bonds (distance) P-C4' energy: -28.361 flat angles C4'-P-C4' energy: -23.614 flat angles P-C4'-P energy: -14.897 tors. eta vs tors. theta energy: -22.413 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -397.710837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.710837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.735104 (E_RNA) where: Base-Base interactions energy: -275.561 where: short stacking energy: -122.731 Base-Backbone interact. energy: -0.172 local terms energy: -122.001852 where: bonds (distance) C4'-P energy: -17.282 bonds (distance) P-C4' energy: -20.116 flat angles C4'-P-C4' energy: -27.224 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -36.834 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: 10 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -331.700989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.700989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.781670 (E_RNA) where: Base-Base interactions energy: -222.933 where: short stacking energy: -106.236 Base-Backbone interact. energy: -0.434 local terms energy: -108.414546 where: bonds (distance) C4'-P energy: -16.139 bonds (distance) P-C4' energy: -23.066 flat angles C4'-P-C4' energy: -26.857 flat angles P-C4'-P energy: -17.279 tors. eta vs tors. theta energy: -25.074 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: 8 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -289.663015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.663015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.832369 (E_RNA) where: Base-Base interactions energy: -188.377 where: short stacking energy: -79.133 Base-Backbone interact. energy: -0.529 local terms energy: -100.926498 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -22.150 flat angles C4'-P-C4' energy: -21.965 flat angles P-C4'-P energy: -15.090 tors. eta vs tors. theta energy: -16.046 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -488.631152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.631152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.698240 (E_RNA) where: Base-Base interactions energy: -341.681 where: short stacking energy: -158.591 Base-Backbone interact. energy: 0.370 local terms energy: -147.386712 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -26.276 flat angles C4'-P-C4' energy: -29.763 flat angles P-C4'-P energy: -24.488 tors. eta vs tors. theta energy: -43.979 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: 1 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -467.028716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.028716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.109667 (E_RNA) where: Base-Base interactions energy: -315.090 where: short stacking energy: -141.115 Base-Backbone interact. energy: -0.016 local terms energy: -152.004382 where: bonds (distance) C4'-P energy: -26.259 bonds (distance) P-C4' energy: -31.960 flat angles C4'-P-C4' energy: -32.226 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -40.383 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: 9 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -474.177404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.177404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.256323 (E_RNA) where: Base-Base interactions energy: -325.125 where: short stacking energy: -149.609 Base-Backbone interact. energy: -0.006 local terms energy: -149.125017 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -33.032 flat angles C4'-P-C4' energy: -28.431 flat angles P-C4'-P energy: -20.866 tors. eta vs tors. theta energy: -42.935 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: 4 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -463.756805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.756805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.850040 (E_RNA) where: Base-Base interactions energy: -319.459 where: short stacking energy: -143.028 Base-Backbone interact. energy: -0.362 local terms energy: -144.029057 where: bonds (distance) C4'-P energy: -24.126 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -28.551 flat angles P-C4'-P energy: -24.449 tors. eta vs tors. theta energy: -42.090 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: 494 Temperature: 1.100000 Total energy: -429.530918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.530918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.635609 (E_RNA) where: Base-Base interactions energy: -296.184 where: short stacking energy: -134.195 Base-Backbone interact. energy: -0.168 local terms energy: -133.283356 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -22.673 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -16.993 tors. eta vs tors. theta energy: -38.307 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: 2 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -440.511788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.511788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.532043 (E_RNA) where: Base-Base interactions energy: -310.727 where: short stacking energy: -137.665 Base-Backbone interact. energy: -0.022 local terms energy: -129.783857 where: bonds (distance) C4'-P energy: -25.642 bonds (distance) P-C4' energy: -18.193 flat angles C4'-P-C4' energy: -25.240 flat angles P-C4'-P energy: -22.464 tors. eta vs tors. theta energy: -38.246 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -420.844161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.844161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.879741 (E_RNA) where: Base-Base interactions energy: -275.235 where: short stacking energy: -126.429 Base-Backbone interact. energy: -0.020 local terms energy: -145.625062 where: bonds (distance) C4'-P energy: -26.113 bonds (distance) P-C4' energy: -28.948 flat angles C4'-P-C4' energy: -31.108 flat angles P-C4'-P energy: -19.837 tors. eta vs tors. theta energy: -39.618 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: 6 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -373.366511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.366511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.511557 (E_RNA) where: Base-Base interactions energy: -250.327 where: short stacking energy: -114.352 Base-Backbone interact. energy: -0.030 local terms energy: -123.155394 where: bonds (distance) C4'-P energy: -24.031 bonds (distance) P-C4' energy: -21.774 flat angles C4'-P-C4' energy: -27.804 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -25.803 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: 8 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -306.680150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.680150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.826283 (E_RNA) where: Base-Base interactions energy: -204.446 where: short stacking energy: -103.605 Base-Backbone interact. energy: 1.134 local terms energy: -103.513346 where: bonds (distance) C4'-P energy: -21.236 bonds (distance) P-C4' energy: -20.323 flat angles C4'-P-C4' energy: -24.073 flat angles P-C4'-P energy: -17.049 tors. eta vs tors. theta energy: -20.832 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: 494 Temperature: 1.350000 Total energy: -291.644802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.644802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.996499 (E_RNA) where: Base-Base interactions energy: -193.027 where: short stacking energy: -85.907 Base-Backbone interact. energy: -0.417 local terms energy: -98.552876 where: bonds (distance) C4'-P energy: -19.889 bonds (distance) P-C4' energy: -19.190 flat angles C4'-P-C4' energy: -20.869 flat angles P-C4'-P energy: -15.639 tors. eta vs tors. theta energy: -22.965 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: 1, replica: 7 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -487.767809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.767809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.878659 (E_RNA) where: Base-Base interactions energy: -329.052 where: short stacking energy: -146.456 Base-Backbone interact. energy: -0.074 local terms energy: -158.752284 where: bonds (distance) C4'-P energy: -31.499 bonds (distance) P-C4' energy: -24.800 flat angles C4'-P-C4' energy: -31.139 flat angles P-C4'-P energy: -24.987 tors. eta vs tors. theta energy: -46.328 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: 9 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -486.176513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.176513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.302780 (E_RNA) where: Base-Base interactions energy: -327.715 where: short stacking energy: -156.831 Base-Backbone interact. energy: -0.002 local terms energy: -158.586487 where: bonds (distance) C4'-P energy: -26.303 bonds (distance) P-C4' energy: -28.403 flat angles C4'-P-C4' energy: -31.904 flat angles P-C4'-P energy: -24.981 tors. eta vs tors. theta energy: -46.995 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: 1 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -466.845154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.845154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.965395 (E_RNA) where: Base-Base interactions energy: -325.385 where: short stacking energy: -150.019 Base-Backbone interact. energy: -0.307 local terms energy: -141.272661 where: bonds (distance) C4'-P energy: -19.435 bonds (distance) P-C4' energy: -24.377 flat angles C4'-P-C4' energy: -30.489 flat angles P-C4'-P energy: -23.604 tors. eta vs tors. theta energy: -43.368 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -458.579135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.579135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.635472 (E_RNA) where: Base-Base interactions energy: -314.154 where: short stacking energy: -142.121 Base-Backbone interact. energy: -0.038 local terms energy: -144.442823 where: bonds (distance) C4'-P energy: -24.896 bonds (distance) P-C4' energy: -23.482 flat angles C4'-P-C4' energy: -29.285 flat angles P-C4'-P energy: -23.863 tors. eta vs tors. theta energy: -42.917 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: 4 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -464.758878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.758878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.951205 (E_RNA) where: Base-Base interactions energy: -310.920 where: short stacking energy: -138.904 Base-Backbone interact. energy: -0.123 local terms energy: -153.908402 where: bonds (distance) C4'-P energy: -27.967 bonds (distance) P-C4' energy: -32.049 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -24.149 tors. eta vs tors. theta energy: -38.907 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: 495 Temperature: 1.150000 Total energy: -442.986053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.986053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.994890 (E_RNA) where: Base-Base interactions energy: -306.706 where: short stacking energy: -143.220 Base-Backbone interact. energy: -0.492 local terms energy: -135.797190 where: bonds (distance) C4'-P energy: -26.817 bonds (distance) P-C4' energy: -18.436 flat angles C4'-P-C4' energy: -27.287 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -42.150 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: 5 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -412.937172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.937172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.059061 (E_RNA) where: Base-Base interactions energy: -278.213 where: short stacking energy: -125.912 Base-Backbone interact. energy: -0.274 local terms energy: -134.572030 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -25.269 flat angles C4'-P-C4' energy: -30.752 flat angles P-C4'-P energy: -18.147 tors. eta vs tors. theta energy: -36.164 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: 6 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -380.403397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.403397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.620466 (E_RNA) where: Base-Base interactions energy: -253.237 where: short stacking energy: -114.686 Base-Backbone interact. energy: -0.261 local terms energy: -127.122150 where: bonds (distance) C4'-P energy: -29.297 bonds (distance) P-C4' energy: -27.107 flat angles C4'-P-C4' energy: -26.113 flat angles P-C4'-P energy: -12.883 tors. eta vs tors. theta energy: -31.721 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: 8 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -286.008875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.008875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.172140 (E_RNA) where: Base-Base interactions energy: -184.435 where: short stacking energy: -87.689 Base-Backbone interact. energy: -1.915 local terms energy: -99.822815 where: bonds (distance) C4'-P energy: -17.178 bonds (distance) P-C4' energy: -22.305 flat angles C4'-P-C4' energy: -25.027 flat angles P-C4'-P energy: -15.447 tors. eta vs tors. theta energy: -19.866 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: 10 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -296.866180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.866180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.027588 (E_RNA) where: Base-Base interactions energy: -185.938 where: short stacking energy: -81.147 Base-Backbone interact. energy: 0.378 local terms energy: -111.467807 where: bonds (distance) C4'-P energy: -25.509 bonds (distance) P-C4' energy: -24.568 flat angles C4'-P-C4' energy: -25.489 flat angles P-C4'-P energy: -16.693 tors. eta vs tors. theta energy: -19.210 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -499.436502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.436502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.444506 (E_RNA) where: Base-Base interactions energy: -336.893 where: short stacking energy: -159.023 Base-Backbone interact. energy: 0.323 local terms energy: -162.874234 where: bonds (distance) C4'-P energy: -27.830 bonds (distance) P-C4' energy: -31.702 flat angles C4'-P-C4' energy: -31.498 flat angles P-C4'-P energy: -26.038 tors. eta vs tors. theta energy: -45.807 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: 496 Temperature: 0.950000 Total energy: -476.397989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.397989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.397989 (E_RNA) where: Base-Base interactions energy: -326.008 where: short stacking energy: -150.305 Base-Backbone interact. energy: -0.197 local terms energy: -150.193050 where: bonds (distance) C4'-P energy: -28.134 bonds (distance) P-C4' energy: -26.446 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -23.211 tors. eta vs tors. theta energy: -41.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -473.752375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.752375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.771858 (E_RNA) where: Base-Base interactions energy: -334.881 where: short stacking energy: -154.207 Base-Backbone interact. energy: -0.025 local terms energy: -138.865875 where: bonds (distance) C4'-P energy: -19.747 bonds (distance) P-C4' energy: -22.734 flat angles C4'-P-C4' energy: -32.442 flat angles P-C4'-P energy: -17.248 tors. eta vs tors. theta energy: -46.695 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: 3 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -454.833159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.833159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.022777 (E_RNA) where: Base-Base interactions energy: -309.845 where: short stacking energy: -133.817 Base-Backbone interact. energy: -0.252 local terms energy: -144.925825 where: bonds (distance) C4'-P energy: -25.559 bonds (distance) P-C4' energy: -30.346 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -19.722 tors. eta vs tors. theta energy: -37.794 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: 4 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -463.509360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.509360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.615051 (E_RNA) where: Base-Base interactions energy: -324.307 where: short stacking energy: -141.441 Base-Backbone interact. energy: -0.017 local terms energy: -139.291236 where: bonds (distance) C4'-P energy: -24.407 bonds (distance) P-C4' energy: -20.065 flat angles C4'-P-C4' energy: -29.823 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -41.359 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: 2 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -416.186384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.186384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.561406 (E_RNA) where: Base-Base interactions energy: -291.012 where: short stacking energy: -136.784 Base-Backbone interact. energy: -0.146 local terms energy: -125.402638 where: bonds (distance) C4'-P energy: -20.448 bonds (distance) P-C4' energy: -23.651 flat angles C4'-P-C4' energy: -26.629 flat angles P-C4'-P energy: -18.879 tors. eta vs tors. theta energy: -35.795 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: 7, replica: 6 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -375.685017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.685017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.757679 (E_RNA) where: Base-Base interactions energy: -259.231 where: short stacking energy: -115.310 Base-Backbone interact. energy: -1.230 local terms energy: -115.296149 where: bonds (distance) C4'-P energy: -18.051 bonds (distance) P-C4' energy: -26.287 flat angles C4'-P-C4' energy: -28.251 flat angles P-C4'-P energy: -15.728 tors. eta vs tors. theta energy: -26.978 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: 496 Temperature: 1.250000 Total energy: -391.413013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.413013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.669654 (E_RNA) where: Base-Base interactions energy: -254.237 where: short stacking energy: -118.808 Base-Backbone interact. energy: -0.857 local terms energy: -136.575722 where: bonds (distance) C4'-P energy: -26.594 bonds (distance) P-C4' energy: -27.515 flat angles C4'-P-C4' energy: -28.463 flat angles P-C4'-P energy: -16.440 tors. eta vs tors. theta energy: -37.562 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: 10 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -304.926454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.926454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.972129 (E_RNA) where: Base-Base interactions energy: -193.525 where: short stacking energy: -84.947 Base-Backbone interact. energy: -0.491 local terms energy: -110.956276 where: bonds (distance) C4'-P energy: -27.519 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -28.303 flat angles P-C4'-P energy: -17.868 tors. eta vs tors. theta energy: -11.874 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: 496 Temperature: 1.350000 Total energy: -263.088347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.088347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.233164 (E_RNA) where: Base-Base interactions energy: -172.777 where: short stacking energy: -72.993 Base-Backbone interact. energy: 0.507 local terms energy: -90.962704 where: bonds (distance) C4'-P energy: -21.030 bonds (distance) P-C4' energy: -20.599 flat angles C4'-P-C4' energy: -19.888 flat angles P-C4'-P energy: -17.344 tors. eta vs tors. theta energy: -12.102 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: 9 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -486.053568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.053568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.214202 (E_RNA) where: Base-Base interactions energy: -324.904 where: short stacking energy: -152.133 Base-Backbone interact. energy: -0.077 local terms energy: -161.233377 where: bonds (distance) C4'-P energy: -29.965 bonds (distance) P-C4' energy: -27.956 flat angles C4'-P-C4' energy: -32.984 flat angles P-C4'-P energy: -24.051 tors. eta vs tors. theta energy: -46.277 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: 1 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -481.056432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.056432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.207817 (E_RNA) where: Base-Base interactions energy: -332.827 where: short stacking energy: -144.665 Base-Backbone interact. energy: -0.460 local terms energy: -147.920979 where: bonds (distance) C4'-P energy: -29.399 bonds (distance) P-C4' energy: -28.121 flat angles C4'-P-C4' energy: -27.684 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -40.285 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: 7 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -468.679913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.679913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.773141 (E_RNA) where: Base-Base interactions energy: -321.073 where: short stacking energy: -149.622 Base-Backbone interact. energy: -0.248 local terms energy: -147.452698 where: bonds (distance) C4'-P energy: -21.242 bonds (distance) P-C4' energy: -29.957 flat angles C4'-P-C4' energy: -29.105 flat angles P-C4'-P energy: -24.441 tors. eta vs tors. theta energy: -42.707 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: 4 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -463.172023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.172023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.375799 (E_RNA) where: Base-Base interactions energy: -319.855 where: short stacking energy: -148.398 Base-Backbone interact. energy: -0.038 local terms energy: -143.482781 where: bonds (distance) C4'-P energy: -24.925 bonds (distance) P-C4' energy: -24.775 flat angles C4'-P-C4' energy: -27.604 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -43.504 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -468.925296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.925296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.073582 (E_RNA) where: Base-Base interactions energy: -315.784 where: short stacking energy: -138.296 Base-Backbone interact. energy: -0.010 local terms energy: -153.279727 where: bonds (distance) C4'-P energy: -28.503 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -23.581 tors. eta vs tors. theta energy: -46.268 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: 2 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -416.970605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.970605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.103895 (E_RNA) where: Base-Base interactions energy: -276.107 where: short stacking energy: -124.529 Base-Backbone interact. energy: -0.146 local terms energy: -140.851499 where: bonds (distance) C4'-P energy: -26.589 bonds (distance) P-C4' energy: -26.009 flat angles C4'-P-C4' energy: -28.366 flat angles P-C4'-P energy: -19.339 tors. eta vs tors. theta energy: -40.549 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: 497 Temperature: 1.200000 Total energy: -387.439338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.439338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.528104 (E_RNA) where: Base-Base interactions energy: -269.781 where: short stacking energy: -121.513 Base-Backbone interact. energy: -0.431 local terms energy: -117.315405 where: bonds (distance) C4'-P energy: -18.507 bonds (distance) P-C4' energy: -21.222 flat angles C4'-P-C4' energy: -31.582 flat angles P-C4'-P energy: -16.288 tors. eta vs tors. theta energy: -29.717 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -409.594046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.594046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.621769 (E_RNA) where: Base-Base interactions energy: -287.776 where: short stacking energy: -142.918 Base-Backbone interact. energy: -0.213 local terms energy: -121.632532 where: bonds (distance) C4'-P energy: -18.070 bonds (distance) P-C4' energy: -26.037 flat angles C4'-P-C4' energy: -25.757 flat angles P-C4'-P energy: -15.850 tors. eta vs tors. theta energy: -35.919 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: 10 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -294.163002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.163002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.367651 (E_RNA) where: Base-Base interactions energy: -202.280 where: short stacking energy: -95.246 Base-Backbone interact. energy: -0.514 local terms energy: -91.573716 where: bonds (distance) C4'-P energy: -26.870 bonds (distance) P-C4' energy: -19.041 flat angles C4'-P-C4' energy: -19.793 flat angles P-C4'-P energy: -7.061 tors. eta vs tors. theta energy: -18.810 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -329.268970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.268970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.754882 (E_RNA) where: Base-Base interactions energy: -217.816 where: short stacking energy: -106.163 Base-Backbone interact. energy: -1.285 local terms energy: -110.653738 where: bonds (distance) C4'-P energy: -14.833 bonds (distance) P-C4' energy: -27.308 flat angles C4'-P-C4' energy: -27.744 flat angles P-C4'-P energy: -14.395 tors. eta vs tors. theta energy: -26.374 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: 1, replica: 1 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -492.803564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.803564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.820667 (E_RNA) where: Base-Base interactions energy: -337.915 where: short stacking energy: -161.007 Base-Backbone interact. energy: 0.626 local terms energy: -155.531760 where: bonds (distance) C4'-P energy: -27.779 bonds (distance) P-C4' energy: -30.769 flat angles C4'-P-C4' energy: -29.474 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -45.662 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -476.901820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.901820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.976802 (E_RNA) where: Base-Base interactions energy: -336.984 where: short stacking energy: -150.270 Base-Backbone interact. energy: -0.165 local terms energy: -139.827471 where: bonds (distance) C4'-P energy: -26.382 bonds (distance) P-C4' energy: -21.891 flat angles C4'-P-C4' energy: -28.686 flat angles P-C4'-P energy: -20.291 tors. eta vs tors. theta energy: -42.578 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: 4 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -471.615946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.615946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.621259 (E_RNA) where: Base-Base interactions energy: -323.846 where: short stacking energy: -145.851 Base-Backbone interact. energy: -0.084 local terms energy: -147.691315 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -26.503 flat angles C4'-P-C4' energy: -29.148 flat angles P-C4'-P energy: -21.253 tors. eta vs tors. theta energy: -44.827 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: 498 Temperature: 1.050000 Total energy: -452.546113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.546113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.670840 (E_RNA) where: Base-Base interactions energy: -311.287 where: short stacking energy: -140.335 Base-Backbone interact. energy: -0.684 local terms energy: -140.699460 where: bonds (distance) C4'-P energy: -19.718 bonds (distance) P-C4' energy: -25.061 flat angles C4'-P-C4' energy: -28.402 flat angles P-C4'-P energy: -21.264 tors. eta vs tors. theta energy: -46.255 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: 3 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -443.933803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.933803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.035195 (E_RNA) where: Base-Base interactions energy: -301.772 where: short stacking energy: -137.341 Base-Backbone interact. energy: -0.008 local terms energy: -142.255017 where: bonds (distance) C4'-P energy: -26.188 bonds (distance) P-C4' energy: -21.956 flat angles C4'-P-C4' energy: -32.364 flat angles P-C4'-P energy: -19.129 tors. eta vs tors. theta energy: -42.618 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -409.977340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.977340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.033416 (E_RNA) where: Base-Base interactions energy: -274.791 where: short stacking energy: -126.767 Base-Backbone interact. energy: -0.554 local terms energy: -134.687520 where: bonds (distance) C4'-P energy: -27.140 bonds (distance) P-C4' energy: -23.974 flat angles C4'-P-C4' energy: -28.306 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -34.440 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -442.615252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.615252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.641146 (E_RNA) where: Base-Base interactions energy: -310.088 where: short stacking energy: -137.018 Base-Backbone interact. energy: 1.257 local terms energy: -133.810178 where: bonds (distance) C4'-P energy: -20.883 bonds (distance) P-C4' energy: -19.490 flat angles C4'-P-C4' energy: -32.428 flat angles P-C4'-P energy: -19.094 tors. eta vs tors. theta energy: -41.915 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -380.305449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.305449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.431851 (E_RNA) where: Base-Base interactions energy: -255.335 where: short stacking energy: -116.058 Base-Backbone interact. energy: -0.402 local terms energy: -124.694950 where: bonds (distance) C4'-P energy: -25.794 bonds (distance) P-C4' energy: -26.331 flat angles C4'-P-C4' energy: -29.215 flat angles P-C4'-P energy: -14.255 tors. eta vs tors. theta energy: -29.100 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -326.657492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.657492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.712718 (E_RNA) where: Base-Base interactions energy: -214.482 where: short stacking energy: -84.781 Base-Backbone interact. energy: -0.408 local terms energy: -111.822517 where: bonds (distance) C4'-P energy: -23.072 bonds (distance) P-C4' energy: -21.218 flat angles C4'-P-C4' energy: -25.945 flat angles P-C4'-P energy: -16.021 tors. eta vs tors. theta energy: -25.567 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: 10 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -301.547696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.547696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.717889 (E_RNA) where: Base-Base interactions energy: -200.596 where: short stacking energy: -103.408 Base-Backbone interact. energy: -0.275 local terms energy: -100.847126 where: bonds (distance) C4'-P energy: -18.425 bonds (distance) P-C4' energy: -17.496 flat angles C4'-P-C4' energy: -23.944 flat angles P-C4'-P energy: -17.908 tors. eta vs tors. theta energy: -23.075 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: 1 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -486.019890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.019890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.030549 (E_RNA) where: Base-Base interactions energy: -333.207 where: short stacking energy: -147.608 Base-Backbone interact. energy: -0.447 local terms energy: -152.376729 where: bonds (distance) C4'-P energy: -29.346 bonds (distance) P-C4' energy: -27.677 flat angles C4'-P-C4' energy: -29.221 flat angles P-C4'-P energy: -20.982 tors. eta vs tors. theta energy: -45.151 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: 499 Temperature: 0.950000 Total energy: -483.120882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.120882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.157536 (E_RNA) where: Base-Base interactions energy: -330.062 where: short stacking energy: -149.673 Base-Backbone interact. energy: -0.015 local terms energy: -153.080148 where: bonds (distance) C4'-P energy: -22.281 bonds (distance) P-C4' energy: -30.676 flat angles C4'-P-C4' energy: -29.816 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -46.884 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: 9 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -462.457010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.457010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.512021 (E_RNA) where: Base-Base interactions energy: -317.662 where: short stacking energy: -145.492 Base-Backbone interact. energy: -0.501 local terms energy: -144.348939 where: bonds (distance) C4'-P energy: -27.658 bonds (distance) P-C4' energy: -26.910 flat angles C4'-P-C4' energy: -28.725 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -38.903 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: 3 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -418.835662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.835662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.982797 (E_RNA) where: Base-Base interactions energy: -280.930 where: short stacking energy: -129.781 Base-Backbone interact. energy: -0.016 local terms energy: -138.036270 where: bonds (distance) C4'-P energy: -30.084 bonds (distance) P-C4' energy: -26.401 flat angles C4'-P-C4' energy: -29.948 flat angles P-C4'-P energy: -15.716 tors. eta vs tors. theta energy: -35.888 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -461.463147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.463147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.525843 (E_RNA) where: Base-Base interactions energy: -319.218 where: short stacking energy: -148.228 Base-Backbone interact. energy: -0.035 local terms energy: -142.273476 where: bonds (distance) C4'-P energy: -24.023 bonds (distance) P-C4' energy: -22.834 flat angles C4'-P-C4' energy: -29.018 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -43.274 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: 5 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -428.373257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.373257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.446402 (E_RNA) where: Base-Base interactions energy: -296.854 where: short stacking energy: -144.749 Base-Backbone interact. energy: -0.001 local terms energy: -131.590594 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -19.935 flat angles C4'-P-C4' energy: -28.958 flat angles P-C4'-P energy: -17.205 tors. eta vs tors. theta energy: -41.978 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: 2 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -431.917377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.917377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.147830 (E_RNA) where: Base-Base interactions energy: -294.325 where: short stacking energy: -129.971 Base-Backbone interact. energy: -0.151 local terms energy: -137.672097 where: bonds (distance) C4'-P energy: -26.299 bonds (distance) P-C4' energy: -31.468 flat angles C4'-P-C4' energy: -28.062 flat angles P-C4'-P energy: -14.860 tors. eta vs tors. theta energy: -36.982 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -338.202006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.202006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.349191 (E_RNA) where: Base-Base interactions energy: -234.912 where: short stacking energy: -100.841 Base-Backbone interact. energy: 0.266 local terms energy: -103.703057 where: bonds (distance) C4'-P energy: -18.631 bonds (distance) P-C4' energy: -16.831 flat angles C4'-P-C4' energy: -27.028 flat angles P-C4'-P energy: -15.089 tors. eta vs tors. theta energy: -26.124 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -305.980130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.980130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.065729 (E_RNA) where: Base-Base interactions energy: -205.836 where: short stacking energy: -92.221 Base-Backbone interact. energy: -0.475 local terms energy: -99.755239 where: bonds (distance) C4'-P energy: -20.708 bonds (distance) P-C4' energy: -25.812 flat angles C4'-P-C4' energy: -23.115 flat angles P-C4'-P energy: -10.152 tors. eta vs tors. theta energy: -19.968 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -284.253963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.253963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.433700 (E_RNA) where: Base-Base interactions energy: -187.916 where: short stacking energy: -92.134 Base-Backbone interact. energy: -0.136 local terms energy: -96.381522 where: bonds (distance) C4'-P energy: -19.650 bonds (distance) P-C4' energy: -24.442 flat angles C4'-P-C4' energy: -25.643 flat angles P-C4'-P energy: -6.075 tors. eta vs tors. theta energy: -20.572 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -489.222808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.222808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.319630 (E_RNA) where: Base-Base interactions energy: -336.529 where: short stacking energy: -157.068 Base-Backbone interact. energy: -0.006 local terms energy: -152.784081 where: bonds (distance) C4'-P energy: -18.868 bonds (distance) P-C4' energy: -30.759 flat angles C4'-P-C4' energy: -31.449 flat angles P-C4'-P energy: -24.171 tors. eta vs tors. theta energy: -47.536 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: 4 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -478.154890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.154890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.157161 (E_RNA) where: Base-Base interactions energy: -330.562 where: short stacking energy: -143.253 Base-Backbone interact. energy: -0.006 local terms energy: -147.589132 where: bonds (distance) C4'-P energy: -20.892 bonds (distance) P-C4' energy: -31.203 flat angles C4'-P-C4' energy: -27.489 flat angles P-C4'-P energy: -20.904 tors. eta vs tors. theta energy: -47.100 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -446.354718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.354718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.369100 (E_RNA) where: Base-Base interactions energy: -299.844 where: short stacking energy: -142.175 Base-Backbone interact. energy: -0.948 local terms energy: -145.576870 where: bonds (distance) C4'-P energy: -20.518 bonds (distance) P-C4' energy: -32.430 flat angles C4'-P-C4' energy: -30.904 flat angles P-C4'-P energy: -19.353 tors. eta vs tors. theta energy: -42.373 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: 9 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -460.926252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.926252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.926354 (E_RNA) where: Base-Base interactions energy: -318.347 where: short stacking energy: -144.442 Base-Backbone interact. energy: -0.253 local terms energy: -142.325897 where: bonds (distance) C4'-P energy: -24.502 bonds (distance) P-C4' energy: -20.362 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -42.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -448.910568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.910568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.151544 (E_RNA) where: Base-Base interactions energy: -307.597 where: short stacking energy: -130.818 Base-Backbone interact. energy: -0.027 local terms energy: -141.527521 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -26.853 flat angles C4'-P-C4' energy: -28.652 flat angles P-C4'-P energy: -19.396 tors. eta vs tors. theta energy: -41.547 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: 6, replica: 5 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -400.440607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.440607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.494733 (E_RNA) where: Base-Base interactions energy: -267.880 where: short stacking energy: -122.609 Base-Backbone interact. energy: -0.280 local terms energy: -132.335375 where: bonds (distance) C4'-P energy: -23.803 bonds (distance) P-C4' energy: -25.196 flat angles C4'-P-C4' energy: -27.770 flat angles P-C4'-P energy: -22.512 tors. eta vs tors. theta energy: -33.055 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: 6 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -348.247730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.247730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.326640 (E_RNA) where: Base-Base interactions energy: -232.096 where: short stacking energy: -110.883 Base-Backbone interact. energy: -0.261 local terms energy: -115.969633 where: bonds (distance) C4'-P energy: -18.024 bonds (distance) P-C4' energy: -26.232 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -17.096 tors. eta vs tors. theta energy: -23.447 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -379.513506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.513506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.610053 (E_RNA) where: Base-Base interactions energy: -263.511 where: short stacking energy: -123.290 Base-Backbone interact. energy: -0.297 local terms energy: -115.801714 where: bonds (distance) C4'-P energy: -17.792 bonds (distance) P-C4' energy: -19.176 flat angles C4'-P-C4' energy: -28.835 flat angles P-C4'-P energy: -17.912 tors. eta vs tors. theta energy: -32.087 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -274.840209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.840209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.632068 (E_RNA) where: Base-Base interactions energy: -168.273 where: short stacking energy: -73.549 Base-Backbone interact. energy: -0.444 local terms energy: -106.914845 where: bonds (distance) C4'-P energy: -20.157 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -26.310 flat angles P-C4'-P energy: -15.446 tors. eta vs tors. theta energy: -18.708 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -295.911368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.911368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.021489 (E_RNA) where: Base-Base interactions energy: -201.943 where: short stacking energy: -82.900 Base-Backbone interact. energy: -0.353 local terms energy: -93.725658 where: bonds (distance) C4'-P energy: -17.956 bonds (distance) P-C4' energy: -22.484 flat angles C4'-P-C4' energy: -21.842 flat angles P-C4'-P energy: -15.872 tors. eta vs tors. theta energy: -15.572 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -495.482845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.482845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.575854 (E_RNA) where: Base-Base interactions energy: -339.135 where: short stacking energy: -156.380 Base-Backbone interact. energy: -0.028 local terms energy: -156.413299 where: bonds (distance) C4'-P energy: -29.450 bonds (distance) P-C4' energy: -25.674 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -22.585 tors. eta vs tors. theta energy: -46.511 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: 2, replica: 4 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -478.301059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.301059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.363925 (E_RNA) where: Base-Base interactions energy: -325.228 where: short stacking energy: -152.924 Base-Backbone interact. energy: -0.580 local terms energy: -152.555728 where: bonds (distance) C4'-P energy: -31.201 bonds (distance) P-C4' energy: -29.188 flat angles C4'-P-C4' energy: -27.170 flat angles P-C4'-P energy: -19.774 tors. eta vs tors. theta energy: -45.223 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: 501 Temperature: 1.000000 Total energy: -471.444990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.444990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.494940 (E_RNA) where: Base-Base interactions energy: -326.979 where: short stacking energy: -150.191 Base-Backbone interact. energy: -0.003 local terms energy: -144.513426 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -24.357 flat angles C4'-P-C4' energy: -30.516 flat angles P-C4'-P energy: -20.556 tors. eta vs tors. theta energy: -44.830 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -467.092317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.092317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.155690 (E_RNA) where: Base-Base interactions energy: -320.367 where: short stacking energy: -144.326 Base-Backbone interact. energy: -0.629 local terms energy: -146.159523 where: bonds (distance) C4'-P energy: -24.114 bonds (distance) P-C4' energy: -25.875 flat angles C4'-P-C4' energy: -30.562 flat angles P-C4'-P energy: -23.493 tors. eta vs tors. theta energy: -42.116 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -419.532232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.532232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.597377 (E_RNA) where: Base-Base interactions energy: -289.436 where: short stacking energy: -123.983 Base-Backbone interact. energy: -1.396 local terms energy: -128.764806 where: bonds (distance) C4'-P energy: -25.281 bonds (distance) P-C4' energy: -26.869 flat angles C4'-P-C4' energy: -24.712 flat angles P-C4'-P energy: -20.028 tors. eta vs tors. theta energy: -31.875 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: 5 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -445.050203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.050203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.205651 (E_RNA) where: Base-Base interactions energy: -309.548 where: short stacking energy: -144.244 Base-Backbone interact. energy: -0.528 local terms energy: -135.130066 where: bonds (distance) C4'-P energy: -25.794 bonds (distance) P-C4' energy: -23.292 flat angles C4'-P-C4' energy: -27.946 flat angles P-C4'-P energy: -19.702 tors. eta vs tors. theta energy: -38.396 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: 501 Temperature: 1.200000 Total energy: -371.954925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.954925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.126659 (E_RNA) where: Base-Base interactions energy: -254.693 where: short stacking energy: -112.391 Base-Backbone interact. energy: -0.246 local terms energy: -117.187202 where: bonds (distance) C4'-P energy: -25.591 bonds (distance) P-C4' energy: -19.630 flat angles C4'-P-C4' energy: -22.441 flat angles P-C4'-P energy: -18.003 tors. eta vs tors. theta energy: -31.521 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: 8, replica: 2 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -365.385521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.385521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.689320 (E_RNA) where: Base-Base interactions energy: -246.182 where: short stacking energy: -117.561 Base-Backbone interact. energy: 0.467 local terms energy: -119.974559 where: bonds (distance) C4'-P energy: -31.084 bonds (distance) P-C4' energy: -18.643 flat angles C4'-P-C4' energy: -23.573 flat angles P-C4'-P energy: -17.552 tors. eta vs tors. theta energy: -29.122 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: 501 Temperature: 1.300000 Total energy: -278.225376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.225376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.285358 (E_RNA) where: Base-Base interactions energy: -171.222 where: short stacking energy: -72.483 Base-Backbone interact. energy: -0.460 local terms energy: -106.603736 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -29.237 flat angles C4'-P-C4' energy: -26.164 flat angles P-C4'-P energy: -13.211 tors. eta vs tors. theta energy: -12.249 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -296.086780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.086780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.111055 (E_RNA) where: Base-Base interactions energy: -199.344 where: short stacking energy: -85.091 Base-Backbone interact. energy: -0.565 local terms energy: -96.202043 where: bonds (distance) C4'-P energy: -20.748 bonds (distance) P-C4' energy: -25.473 flat angles C4'-P-C4' energy: -21.468 flat angles P-C4'-P energy: -11.883 tors. eta vs tors. theta energy: -16.630 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) replica 4 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 23380570 moves confirmed later: 26678059 all moves confirmed: 50058629 percent of confirmed moves: 6.257329 current total energy: -435.902322 recalc. total energy: -435.902322 replica 1 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 26368003 moves confirmed later: 30638171 all moves confirmed: 57006174 percent of confirmed moves: 7.125772 current total energy: -452.804396 recalc. total energy: -452.804396 replica 9 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 28174028 moves confirmed later: 33150114 all moves confirmed: 61324142 percent of confirmed moves: 7.665518 current total energy: -398.578419 recalc. total energy: -398.578419 replica 3 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 19916505 moves confirmed later: 21912489 all moves confirmed: 41828994 percent of confirmed moves: 5.228624 current total energy: -389.006934 recalc. total energy: -389.006934 replica 5 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 22511612 moves confirmed later: 25459357 all moves confirmed: 47970969 percent of confirmed moves: 5.996371 current total energy: -393.276102 recalc. total energy: -393.276102 replica 7 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 21569014 moves confirmed later: 24207667 all moves confirmed: 45776681 percent of confirmed moves: 5.722085 current total energy: -363.267434 recalc. total energy: -363.267434 replica 6 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 26122416 moves confirmed later: 30371147 all moves confirmed: 56493563 percent of confirmed moves: 7.061695 current total energy: -271.428590 recalc. total energy: -271.428590 replica 2 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 26989664 moves confirmed later: 31529719 all moves confirmed: 58519383 percent of confirmed moves: 7.314923 current total energy: -256.300122 recalc. total energy: -256.300122 replica 8 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 26025523 moves confirmed later: 30275133 all moves confirmed: 56300656 percent of confirmed moves: 7.037582 current total energy: -229.595153 recalc. total energy: -229.595153 replica 10 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 22490509 moves confirmed later: 25414708 all moves confirmed: 47905217 percent of confirmed moves: 5.988152 current total energy: -223.641412 recalc. total energy: -223.641412 out arg RESULTS//1/AFB1_aptamer-84884727_01 Time of doing 8000000 iterations: 3244.872 seconds