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-1ac9faaf/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/AFB1_aptamer-1ac9faaf/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-1ac9faaf/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/AFB1_aptamer-1ac9faaf/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-1ac9faaf/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/AFB1_aptamer-1ac9faaf/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-1ac9faaf/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/AFB1_aptamer-1ac9faaf/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-1ac9faaf/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/AFB1_aptamer-1ac9faaf/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-1ac9faaf/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/AFB1_aptamer-1ac9faaf/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-1ac9faaf/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/AFB1_aptamer-1ac9faaf/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-1ac9faaf/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/AFB1_aptamer-1ac9faaf/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-1ac9faaf/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/AFB1_aptamer-1ac9faaf/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-1ac9faaf/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/AFB1_aptamer-1ac9faaf/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: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -387.303677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.303677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.419383 (E_RNA) where: Base-Base interactions energy: -254.126 where: short stacking energy: -112.826 Base-Backbone interact. energy: -1.056 local terms energy: -132.238103 where: bonds (distance) C4'-P energy: -29.264 bonds (distance) P-C4' energy: -27.653 flat angles C4'-P-C4' energy: -26.555 flat angles P-C4'-P energy: -18.837 tors. eta vs tors. theta energy: -29.928 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: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -352.626735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.626735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.649633 (E_RNA) where: Base-Base interactions energy: -228.488 where: short stacking energy: -110.221 Base-Backbone interact. energy: 0.916 local terms energy: -125.077628 where: bonds (distance) C4'-P energy: -29.189 bonds (distance) P-C4' energy: -24.701 flat angles C4'-P-C4' energy: -29.920 flat angles P-C4'-P energy: -14.031 tors. eta vs tors. theta energy: -27.237 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 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: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -412.358804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.358804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.478854 (E_RNA) where: Base-Base interactions energy: -279.543 where: short stacking energy: -123.453 Base-Backbone interact. energy: -0.061 local terms energy: -132.874688 where: bonds (distance) C4'-P energy: -20.084 bonds (distance) P-C4' energy: -32.595 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -15.865 tors. eta vs tors. theta energy: -34.387 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: 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: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -355.126464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.126464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.149947 (E_RNA) where: Base-Base interactions energy: -228.876 where: short stacking energy: -103.526 Base-Backbone interact. energy: -0.886 local terms energy: -125.387580 where: bonds (distance) C4'-P energy: -22.614 bonds (distance) P-C4' energy: -26.470 flat angles C4'-P-C4' energy: -29.750 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -25.635 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 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: 4 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -450.763569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.763569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.005113 (E_RNA) where: Base-Base interactions energy: -315.795 where: short stacking energy: -134.962 Base-Backbone interact. energy: -0.203 local terms energy: -135.007440 where: bonds (distance) C4'-P energy: -27.719 bonds (distance) P-C4' energy: -26.904 flat angles C4'-P-C4' energy: -26.819 flat angles P-C4'-P energy: -18.640 tors. eta vs tors. theta energy: -34.926 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: 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: 5 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -354.107131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.107131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.257925 (E_RNA) where: Base-Base interactions energy: -238.517 where: short stacking energy: -112.028 Base-Backbone interact. energy: 0.239 local terms energy: -115.979556 where: bonds (distance) C4'-P energy: -22.562 bonds (distance) P-C4' energy: -19.741 flat angles C4'-P-C4' energy: -24.271 flat angles P-C4'-P energy: -24.009 tors. eta vs tors. theta energy: -25.397 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: 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: 4 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -473.827146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.827146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.890053 (E_RNA) where: Base-Base interactions energy: -328.876 where: short stacking energy: -145.980 Base-Backbone interact. energy: -0.646 local terms energy: -144.368141 where: bonds (distance) C4'-P energy: -27.807 bonds (distance) P-C4' energy: -27.231 flat angles C4'-P-C4' energy: -27.422 flat angles P-C4'-P energy: -21.588 tors. eta vs tors. theta energy: -40.320 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 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: 5 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -333.047730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.047730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.101809 (E_RNA) where: Base-Base interactions energy: -208.461 where: short stacking energy: -95.417 Base-Backbone interact. energy: -0.235 local terms energy: -124.406458 where: bonds (distance) C4'-P energy: -24.884 bonds (distance) P-C4' energy: -27.999 flat angles C4'-P-C4' energy: -27.446 flat angles P-C4'-P energy: -22.043 tors. eta vs tors. theta energy: -22.035 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: 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: 4 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -476.273101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.273101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.359659 (E_RNA) where: Base-Base interactions energy: -326.342 where: short stacking energy: -152.190 Base-Backbone interact. energy: -0.143 local terms energy: -149.874387 where: bonds (distance) C4'-P energy: -25.521 bonds (distance) P-C4' energy: -31.131 flat angles C4'-P-C4' energy: -32.611 flat angles P-C4'-P energy: -18.256 tors. eta vs tors. theta energy: -42.355 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: 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: 5 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -337.744737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.744737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.844197 (E_RNA) where: Base-Base interactions energy: -227.121 where: short stacking energy: -113.745 Base-Backbone interact. energy: -0.152 local terms energy: -110.571031 where: bonds (distance) C4'-P energy: -24.867 bonds (distance) P-C4' energy: -24.189 flat angles C4'-P-C4' energy: -19.280 flat angles P-C4'-P energy: -15.278 tors. eta vs tors. theta energy: -26.957 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 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: 4 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -477.422177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.422177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.493474 (E_RNA) where: Base-Base interactions energy: -334.872 where: short stacking energy: -149.946 Base-Backbone interact. energy: -0.003 local terms energy: -142.618956 where: bonds (distance) C4'-P energy: -28.912 bonds (distance) P-C4' energy: -24.016 flat angles C4'-P-C4' energy: -27.264 flat angles P-C4'-P energy: -18.924 tors. eta vs tors. theta energy: -43.502 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 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: 5 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -346.618232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.618232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.673297 (E_RNA) where: Base-Base interactions energy: -235.587 where: short stacking energy: -107.479 Base-Backbone interact. energy: -0.087 local terms energy: -111.000016 where: bonds (distance) C4'-P energy: -19.652 bonds (distance) P-C4' energy: -25.079 flat angles C4'-P-C4' energy: -26.270 flat angles P-C4'-P energy: -15.077 tors. eta vs tors. theta energy: -24.922 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: 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: 9 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -341.349050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.349050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.524507 (E_RNA) where: Base-Base interactions energy: -234.032 where: short stacking energy: -104.649 Base-Backbone interact. energy: -0.328 local terms energy: -107.164110 where: bonds (distance) C4'-P energy: -25.896 bonds (distance) P-C4' energy: -24.679 flat angles C4'-P-C4' energy: -20.567 flat angles P-C4'-P energy: -14.206 tors. eta vs tors. theta energy: -21.816 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: 7 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -368.178768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.178768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.266486 (E_RNA) where: Base-Base interactions energy: -245.436 where: short stacking energy: -107.440 Base-Backbone interact. energy: -0.990 local terms energy: -121.839827 where: bonds (distance) C4'-P energy: -27.488 bonds (distance) P-C4' energy: -24.192 flat angles C4'-P-C4' energy: -26.872 flat angles P-C4'-P energy: -15.769 tors. eta vs tors. theta energy: -27.519 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -224.529276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.529276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.553265 (E_RNA) where: Base-Base interactions energy: -131.541 where: short stacking energy: -56.371 Base-Backbone interact. energy: 1.985 local terms energy: -95.996659 where: bonds (distance) C4'-P energy: -25.264 bonds (distance) P-C4' energy: -20.469 flat angles C4'-P-C4' energy: -25.525 flat angles P-C4'-P energy: -18.450 tors. eta vs tors. theta energy: -6.289 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -268.714561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.714561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.785916 (E_RNA) where: Base-Base interactions energy: -169.172 where: short stacking energy: -79.990 Base-Backbone interact. energy: -0.405 local terms energy: -99.208339 where: bonds (distance) C4'-P energy: -23.628 bonds (distance) P-C4' energy: -25.690 flat angles C4'-P-C4' energy: -22.348 flat angles P-C4'-P energy: -13.587 tors. eta vs tors. theta energy: -13.956 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -483.133958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.133958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.151424 (E_RNA) where: Base-Base interactions energy: -331.348 where: short stacking energy: -150.289 Base-Backbone interact. energy: -0.026 local terms energy: -151.777831 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -26.693 flat angles C4'-P-C4' energy: -33.368 flat angles P-C4'-P energy: -24.947 tors. eta vs tors. theta energy: -42.871 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 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: 5 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -392.378940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.378940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.391517 (E_RNA) where: Base-Base interactions energy: -259.439 where: short stacking energy: -128.610 Base-Backbone interact. energy: -0.145 local terms energy: -132.807249 where: bonds (distance) C4'-P energy: -25.558 bonds (distance) P-C4' energy: -24.506 flat angles C4'-P-C4' energy: -26.659 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -33.930 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 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: 9 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -319.595738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.595738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.736737 (E_RNA) where: Base-Base interactions energy: -218.202 where: short stacking energy: -91.404 Base-Backbone interact. energy: -0.839 local terms energy: -100.694975 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -23.559 flat angles C4'-P-C4' energy: -20.345 flat angles P-C4'-P energy: -15.395 tors. eta vs tors. theta energy: -18.958 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: 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: 7 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -337.335645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.335645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.544914 (E_RNA) where: Base-Base interactions energy: -222.768 where: short stacking energy: -98.447 Base-Backbone interact. energy: -0.646 local terms energy: -114.130469 where: bonds (distance) C4'-P energy: -24.324 bonds (distance) P-C4' energy: -21.487 flat angles C4'-P-C4' energy: -27.276 flat angles P-C4'-P energy: -17.198 tors. eta vs tors. theta energy: -23.846 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: 10 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -238.707487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.707487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.655391 (E_RNA) where: Base-Base interactions energy: -150.908 where: short stacking energy: -80.283 Base-Backbone interact. energy: 0.127 local terms energy: -90.874343 where: bonds (distance) C4'-P energy: -9.710 bonds (distance) P-C4' energy: -23.113 flat angles C4'-P-C4' energy: -22.706 flat angles P-C4'-P energy: -18.187 tors. eta vs tors. theta energy: -17.157 Dist. restrs. and SS energy: 2.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -262.521671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.521671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.899490 (E_RNA) where: Base-Base interactions energy: -164.764 where: short stacking energy: -75.793 Base-Backbone interact. energy: -0.376 local terms energy: -97.759271 where: bonds (distance) C4'-P energy: -19.680 bonds (distance) P-C4' energy: -21.446 flat angles C4'-P-C4' energy: -24.906 flat angles P-C4'-P energy: -18.601 tors. eta vs tors. theta energy: -13.126 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: 1, replica: 6 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -451.345205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.345205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.454977 (E_RNA) where: Base-Base interactions energy: -308.659 where: short stacking energy: -147.070 Base-Backbone interact. energy: -0.105 local terms energy: -142.691201 where: bonds (distance) C4'-P energy: -24.743 bonds (distance) P-C4' energy: -27.904 flat angles C4'-P-C4' energy: -29.204 flat angles P-C4'-P energy: -20.356 tors. eta vs tors. theta energy: -40.484 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -473.455392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.455392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.538061 (E_RNA) where: Base-Base interactions energy: -320.014 where: short stacking energy: -143.624 Base-Backbone interact. energy: 0.332 local terms energy: -153.855286 where: bonds (distance) C4'-P energy: -30.053 bonds (distance) P-C4' energy: -29.270 flat angles C4'-P-C4' energy: -32.265 flat angles P-C4'-P energy: -20.660 tors. eta vs tors. theta energy: -41.607 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -413.684649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.684649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.691024 (E_RNA) where: Base-Base interactions energy: -280.485 where: short stacking energy: -136.082 Base-Backbone interact. energy: -0.838 local terms energy: -132.367803 where: bonds (distance) C4'-P energy: -20.891 bonds (distance) P-C4' energy: -24.478 flat angles C4'-P-C4' energy: -31.621 flat angles P-C4'-P energy: -22.535 tors. eta vs tors. theta energy: -32.843 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: 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: 3 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -396.719359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.719359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.760397 (E_RNA) where: Base-Base interactions energy: -278.329 where: short stacking energy: -120.157 Base-Backbone interact. energy: -1.274 local terms energy: -117.157602 where: bonds (distance) C4'-P energy: -20.708 bonds (distance) P-C4' energy: -29.417 flat angles C4'-P-C4' energy: -22.792 flat angles P-C4'-P energy: -13.451 tors. eta vs tors. theta energy: -30.790 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -297.500143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.500143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.528383 (E_RNA) where: Base-Base interactions energy: -185.726 where: short stacking energy: -79.076 Base-Backbone interact. energy: 0.127 local terms energy: -111.929687 where: bonds (distance) C4'-P energy: -29.246 bonds (distance) P-C4' energy: -27.610 flat angles C4'-P-C4' energy: -20.083 flat angles P-C4'-P energy: -18.108 tors. eta vs tors. theta energy: -16.882 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -355.551311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.551311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.977388 (E_RNA) where: Base-Base interactions energy: -238.881 where: short stacking energy: -103.983 Base-Backbone interact. energy: -0.385 local terms energy: -116.711377 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -28.512 flat angles C4'-P-C4' energy: -22.157 flat angles P-C4'-P energy: -16.167 tors. eta vs tors. theta energy: -24.552 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 8 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -285.935898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.935898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.078197 (E_RNA) where: Base-Base interactions energy: -175.655 where: short stacking energy: -80.191 Base-Backbone interact. energy: -0.595 local terms energy: -109.827527 where: bonds (distance) C4'-P energy: -24.212 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -25.536 flat angles P-C4'-P energy: -17.135 tors. eta vs tors. theta energy: -17.002 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: 10 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -271.278337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.278337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.663667 (E_RNA) where: Base-Base interactions energy: -165.848 where: short stacking energy: -84.320 Base-Backbone interact. energy: 0.301 local terms energy: -106.116390 where: bonds (distance) C4'-P energy: -22.585 bonds (distance) P-C4' energy: -20.304 flat angles C4'-P-C4' energy: -27.296 flat angles P-C4'-P energy: -18.256 tors. eta vs tors. theta energy: -17.676 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: 11 Temperature: 0.900000 Total energy: -451.743315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.743315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.743315 (E_RNA) where: Base-Base interactions energy: -307.957 where: short stacking energy: -139.945 Base-Backbone interact. energy: -0.119 local terms energy: -143.666740 where: bonds (distance) C4'-P energy: -28.514 bonds (distance) P-C4' energy: -27.570 flat angles C4'-P-C4' energy: -30.396 flat angles P-C4'-P energy: -17.559 tors. eta vs tors. theta energy: -39.628 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: 2, replica: 4 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -470.349078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.349078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.371390 (E_RNA) where: Base-Base interactions energy: -328.794 where: short stacking energy: -148.070 Base-Backbone interact. energy: -0.284 local terms energy: -141.292800 where: bonds (distance) C4'-P energy: -27.909 bonds (distance) P-C4' energy: -23.256 flat angles C4'-P-C4' energy: -29.698 flat angles P-C4'-P energy: -19.003 tors. eta vs tors. theta energy: -41.428 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: 5 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -445.321736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.321736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.375270 (E_RNA) where: Base-Base interactions energy: -301.275 where: short stacking energy: -137.008 Base-Backbone interact. energy: -0.034 local terms energy: -144.066433 where: bonds (distance) C4'-P energy: -24.826 bonds (distance) P-C4' energy: -22.336 flat angles C4'-P-C4' energy: -31.834 flat angles P-C4'-P energy: -24.614 tors. eta vs tors. theta energy: -40.456 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: 11 Temperature: 1.050000 Total energy: -409.123114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.123114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.376889 (E_RNA) where: Base-Base interactions energy: -271.110 where: short stacking energy: -120.621 Base-Backbone interact. energy: -0.074 local terms energy: -138.192417 where: bonds (distance) C4'-P energy: -29.408 bonds (distance) P-C4' energy: -30.282 flat angles C4'-P-C4' energy: -24.406 flat angles P-C4'-P energy: -20.531 tors. eta vs tors. theta energy: -33.566 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -398.312256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.312256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.330423 (E_RNA) where: Base-Base interactions energy: -271.169 where: short stacking energy: -122.943 Base-Backbone interact. energy: -0.923 local terms energy: -126.238670 where: bonds (distance) C4'-P energy: -20.851 bonds (distance) P-C4' energy: -29.053 flat angles C4'-P-C4' energy: -27.259 flat angles P-C4'-P energy: -16.545 tors. eta vs tors. theta energy: -32.530 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: 6, replica: 7 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -370.689547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.689547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.706130 (E_RNA) where: Base-Base interactions energy: -246.494 where: short stacking energy: -106.644 Base-Backbone interact. energy: -0.296 local terms energy: -123.915819 where: bonds (distance) C4'-P energy: -26.923 bonds (distance) P-C4' energy: -26.420 flat angles C4'-P-C4' energy: -23.901 flat angles P-C4'-P energy: -21.390 tors. eta vs tors. theta energy: -25.281 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: 9 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -274.948932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.948932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.054583 (E_RNA) where: Base-Base interactions energy: -169.335 where: short stacking energy: -78.041 Base-Backbone interact. energy: -0.295 local terms energy: -105.424564 where: bonds (distance) C4'-P energy: -23.914 bonds (distance) P-C4' energy: -26.708 flat angles C4'-P-C4' energy: -25.948 flat angles P-C4'-P energy: -18.393 tors. eta vs tors. theta energy: -10.461 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: 8 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -325.045607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.045607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.320757 (E_RNA) where: Base-Base interactions energy: -209.343 where: short stacking energy: -100.906 Base-Backbone interact. energy: -0.869 local terms energy: -115.108491 where: bonds (distance) C4'-P energy: -22.564 bonds (distance) P-C4' energy: -25.407 flat angles C4'-P-C4' energy: -28.457 flat angles P-C4'-P energy: -11.448 tors. eta vs tors. theta energy: -27.231 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: 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: 10 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -280.282205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.282205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.326487 (E_RNA) where: Base-Base interactions energy: -169.973 where: short stacking energy: -72.660 Base-Backbone interact. energy: -1.240 local terms energy: -109.114289 where: bonds (distance) C4'-P energy: -22.814 bonds (distance) P-C4' energy: -30.234 flat angles C4'-P-C4' energy: -29.291 flat angles P-C4'-P energy: -14.398 tors. eta vs tors. theta energy: -12.377 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -477.999338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.999338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.999338 (E_RNA) where: Base-Base interactions energy: -330.891 where: short stacking energy: -143.382 Base-Backbone interact. energy: -0.110 local terms energy: -146.998055 where: bonds (distance) C4'-P energy: -26.428 bonds (distance) P-C4' energy: -25.737 flat angles C4'-P-C4' energy: -34.056 flat angles P-C4'-P energy: -18.178 tors. eta vs tors. theta energy: -42.599 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: 2, replica: 6 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -454.397444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.397444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.433772 (E_RNA) where: Base-Base interactions energy: -314.628 where: short stacking energy: -132.875 Base-Backbone interact. energy: -0.727 local terms energy: -139.078794 where: bonds (distance) C4'-P energy: -22.754 bonds (distance) P-C4' energy: -28.040 flat angles C4'-P-C4' energy: -29.171 flat angles P-C4'-P energy: -21.551 tors. eta vs tors. theta energy: -37.562 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: 12 Temperature: 1.000000 Total energy: -431.719017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.719017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.771464 (E_RNA) where: Base-Base interactions energy: -303.733 where: short stacking energy: -135.512 Base-Backbone interact. energy: -0.387 local terms energy: -127.651182 where: bonds (distance) C4'-P energy: -20.052 bonds (distance) P-C4' energy: -24.206 flat angles C4'-P-C4' energy: -26.615 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: -35.346 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: 12 Temperature: 1.050000 Total energy: -412.611587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.611587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.611587 (E_RNA) where: Base-Base interactions energy: -284.275 where: short stacking energy: -120.609 Base-Backbone interact. energy: -1.151 local terms energy: -127.185968 where: bonds (distance) C4'-P energy: -16.403 bonds (distance) P-C4' energy: -31.063 flat angles C4'-P-C4' energy: -29.119 flat angles P-C4'-P energy: -14.826 tors. eta vs tors. theta energy: -35.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -420.594080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.594080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.628619 (E_RNA) where: Base-Base interactions energy: -283.069 where: short stacking energy: -110.199 Base-Backbone interact. energy: -0.927 local terms energy: -136.632652 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -30.469 flat angles P-C4'-P energy: -19.353 tors. eta vs tors. theta energy: -34.096 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: 2 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -386.445072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.445072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.490655 (E_RNA) where: Base-Base interactions energy: -263.251 where: short stacking energy: -124.214 Base-Backbone interact. energy: -0.890 local terms energy: -122.350236 where: bonds (distance) C4'-P energy: -24.669 bonds (distance) P-C4' energy: -16.208 flat angles C4'-P-C4' energy: -26.667 flat angles P-C4'-P energy: -19.746 tors. eta vs tors. theta energy: -35.060 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -357.739657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.739657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.788321 (E_RNA) where: Base-Base interactions energy: -237.044 where: short stacking energy: -114.437 Base-Backbone interact. energy: -0.125 local terms energy: -120.618782 where: bonds (distance) C4'-P energy: -18.956 bonds (distance) P-C4' energy: -20.425 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -23.661 tors. eta vs tors. theta energy: -27.786 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: 12 Temperature: 1.250000 Total energy: -300.012070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.012070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.150733 (E_RNA) where: Base-Base interactions energy: -198.490 where: short stacking energy: -101.585 Base-Backbone interact. energy: 1.206 local terms energy: -102.866524 where: bonds (distance) C4'-P energy: -24.494 bonds (distance) P-C4' energy: -15.757 flat angles C4'-P-C4' energy: -23.345 flat angles P-C4'-P energy: -16.297 tors. eta vs tors. theta energy: -22.972 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: 9, replica: 10 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -273.241579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.241579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.278459 (E_RNA) where: Base-Base interactions energy: -174.628 where: short stacking energy: -78.559 Base-Backbone interact. energy: -0.790 local terms energy: -97.861068 where: bonds (distance) C4'-P energy: -19.014 bonds (distance) P-C4' energy: -20.867 flat angles C4'-P-C4' energy: -25.406 flat angles P-C4'-P energy: -21.719 tors. eta vs tors. theta energy: -10.854 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: 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: -475.770401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.770401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.778694 (E_RNA) where: Base-Base interactions energy: -325.673 where: short stacking energy: -141.451 Base-Backbone interact. energy: -0.369 local terms energy: -149.736554 where: bonds (distance) C4'-P energy: -27.239 bonds (distance) P-C4' energy: -30.149 flat angles C4'-P-C4' energy: -26.846 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -42.363 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: 13 Temperature: 0.950000 Total energy: -476.086988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.086988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.244274 (E_RNA) where: Base-Base interactions energy: -332.113 where: short stacking energy: -149.289 Base-Backbone interact. energy: -0.104 local terms energy: -144.027273 where: bonds (distance) C4'-P energy: -23.627 bonds (distance) P-C4' energy: -26.727 flat angles C4'-P-C4' energy: -30.918 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -41.182 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -437.788148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.788148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.836712 (E_RNA) where: Base-Base interactions energy: -298.956 where: short stacking energy: -134.641 Base-Backbone interact. energy: -0.117 local terms energy: -138.763348 where: bonds (distance) C4'-P energy: -22.362 bonds (distance) P-C4' energy: -26.983 flat angles C4'-P-C4' energy: -29.999 flat angles P-C4'-P energy: -21.145 tors. eta vs tors. theta energy: -38.274 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: 5 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -450.448861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.448861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.623460 (E_RNA) where: Base-Base interactions energy: -304.458 where: short stacking energy: -135.496 Base-Backbone interact. energy: 0.249 local terms energy: -146.414750 where: bonds (distance) C4'-P energy: -20.204 bonds (distance) P-C4' energy: -29.234 flat angles C4'-P-C4' energy: -29.984 flat angles P-C4'-P energy: -26.121 tors. eta vs tors. theta energy: -40.871 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: 7 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -413.923195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.923195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.930812 (E_RNA) where: Base-Base interactions energy: -281.403 where: short stacking energy: -129.834 Base-Backbone interact. energy: -0.160 local terms energy: -132.367971 where: bonds (distance) C4'-P energy: -20.602 bonds (distance) P-C4' energy: -25.095 flat angles C4'-P-C4' energy: -26.826 flat angles P-C4'-P energy: -20.415 tors. eta vs tors. theta energy: -39.429 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: 8 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -384.012844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.012844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.109405 (E_RNA) where: Base-Base interactions energy: -259.085 where: short stacking energy: -113.564 Base-Backbone interact. energy: -0.344 local terms energy: -124.680287 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -20.411 flat angles C4'-P-C4' energy: -31.354 flat angles P-C4'-P energy: -16.899 tors. eta vs tors. theta energy: -31.369 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -390.202067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.202067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.321335 (E_RNA) where: Base-Base interactions energy: -275.625 where: short stacking energy: -130.410 Base-Backbone interact. energy: -0.917 local terms energy: -113.779412 where: bonds (distance) C4'-P energy: -18.513 bonds (distance) P-C4' energy: -24.527 flat angles C4'-P-C4' energy: -21.652 flat angles P-C4'-P energy: -12.929 tors. eta vs tors. theta energy: -36.157 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -291.958387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.958387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.332831 (E_RNA) where: Base-Base interactions energy: -191.065 where: short stacking energy: -86.888 Base-Backbone interact. energy: -0.779 local terms energy: -100.489374 where: bonds (distance) C4'-P energy: -19.947 bonds (distance) P-C4' energy: -24.500 flat angles C4'-P-C4' energy: -26.155 flat angles P-C4'-P energy: -11.690 tors. eta vs tors. theta energy: -18.197 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: 9, replica: 9 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -308.707442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.707442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.127576 (E_RNA) where: Base-Base interactions energy: -204.126 where: short stacking energy: -97.489 Base-Backbone interact. energy: -0.075 local terms energy: -104.926776 where: bonds (distance) C4'-P energy: -25.334 bonds (distance) P-C4' energy: -24.059 flat angles C4'-P-C4' energy: -24.343 flat angles P-C4'-P energy: -11.949 tors. eta vs tors. theta energy: -19.242 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 6 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -483.320016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.320016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.410070 (E_RNA) where: Base-Base interactions energy: -333.952 where: short stacking energy: -147.263 Base-Backbone interact. energy: 0.997 local terms energy: -150.455107 where: bonds (distance) C4'-P energy: -27.674 bonds (distance) P-C4' energy: -30.412 flat angles C4'-P-C4' energy: -25.518 flat angles P-C4'-P energy: -22.145 tors. eta vs tors. theta energy: -44.705 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: 4 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -459.818672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.818672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.869584 (E_RNA) where: Base-Base interactions energy: -318.562 where: short stacking energy: -132.971 Base-Backbone interact. energy: -0.126 local terms energy: -141.182028 where: bonds (distance) C4'-P energy: -27.041 bonds (distance) P-C4' energy: -29.748 flat angles C4'-P-C4' energy: -29.755 flat angles P-C4'-P energy: -19.123 tors. eta vs tors. theta energy: -35.515 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -463.889746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.889746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.982279 (E_RNA) where: Base-Base interactions energy: -312.761 where: short stacking energy: -145.541 Base-Backbone interact. energy: -0.612 local terms energy: -150.609456 where: bonds (distance) C4'-P energy: -29.390 bonds (distance) P-C4' energy: -25.034 flat angles C4'-P-C4' energy: -29.002 flat angles P-C4'-P energy: -20.609 tors. eta vs tors. theta energy: -46.576 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: 3 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -443.694331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.694331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.790936 (E_RNA) where: Base-Base interactions energy: -304.551 where: short stacking energy: -136.329 Base-Backbone interact. energy: -0.446 local terms energy: -138.793173 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -26.001 flat angles C4'-P-C4' energy: -26.032 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -37.031 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: 5, replica: 7 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -415.519666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.519666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.548491 (E_RNA) where: Base-Base interactions energy: -274.446 where: short stacking energy: -120.062 Base-Backbone interact. energy: -0.123 local terms energy: -140.980163 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -28.499 flat angles C4'-P-C4' energy: -30.863 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -35.671 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -425.961048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.961048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.028986 (E_RNA) where: Base-Base interactions energy: -292.827 where: short stacking energy: -132.772 Base-Backbone interact. energy: -0.706 local terms energy: -132.495835 where: bonds (distance) C4'-P energy: -22.490 bonds (distance) P-C4' energy: -27.059 flat angles C4'-P-C4' energy: -27.621 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -34.608 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: 14 Temperature: 1.200000 Total energy: -341.775986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.775986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.798164 (E_RNA) where: Base-Base interactions energy: -228.741 where: short stacking energy: -96.444 Base-Backbone interact. energy: -0.131 local terms energy: -112.926173 where: bonds (distance) C4'-P energy: -21.070 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -27.439 flat angles P-C4'-P energy: -14.926 tors. eta vs tors. theta energy: -23.463 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -287.982992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.982992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.087642 (E_RNA) where: Base-Base interactions energy: -182.126 where: short stacking energy: -81.148 Base-Backbone interact. energy: -0.370 local terms energy: -105.591721 where: bonds (distance) C4'-P energy: -22.565 bonds (distance) P-C4' energy: -27.212 flat angles C4'-P-C4' energy: -24.517 flat angles P-C4'-P energy: -12.509 tors. eta vs tors. theta energy: -18.788 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -325.111452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.111452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.183614 (E_RNA) where: Base-Base interactions energy: -209.698 where: short stacking energy: -95.082 Base-Backbone interact. energy: 1.250 local terms energy: -116.735823 where: bonds (distance) C4'-P energy: -25.149 bonds (distance) P-C4' energy: -25.828 flat angles C4'-P-C4' energy: -25.422 flat angles P-C4'-P energy: -16.384 tors. eta vs tors. theta energy: -23.953 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 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: 6 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -472.882926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.882926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.008412 (E_RNA) where: Base-Base interactions energy: -318.417 where: short stacking energy: -145.191 Base-Backbone interact. energy: 0.951 local terms energy: -155.543090 where: bonds (distance) C4'-P energy: -28.858 bonds (distance) P-C4' energy: -27.660 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: -47.053 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -464.646565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.646565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.679147 (E_RNA) where: Base-Base interactions energy: -312.096 where: short stacking energy: -147.939 Base-Backbone interact. energy: -0.173 local terms energy: -152.409951 where: bonds (distance) C4'-P energy: -28.325 bonds (distance) P-C4' energy: -24.698 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: -46.929 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: 4 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -461.797884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.797884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.868709 (E_RNA) where: Base-Base interactions energy: -318.825 where: short stacking energy: -143.470 Base-Backbone interact. energy: -1.524 local terms energy: -141.519944 where: bonds (distance) C4'-P energy: -22.760 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -31.599 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -37.465 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: 15 Temperature: 1.050000 Total energy: -445.219031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.219031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.310505 (E_RNA) where: Base-Base interactions energy: -313.951 where: short stacking energy: -142.897 Base-Backbone interact. energy: -0.400 local terms energy: -130.958869 where: bonds (distance) C4'-P energy: -21.194 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -25.888 flat angles P-C4'-P energy: -17.467 tors. eta vs tors. theta energy: -42.328 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: 15 Temperature: 1.100000 Total energy: -421.873326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.873326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.881794 (E_RNA) where: Base-Base interactions energy: -285.725 where: short stacking energy: -130.753 Base-Backbone interact. energy: -0.302 local terms energy: -135.854374 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -26.731 flat angles C4'-P-C4' energy: -29.298 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -34.675 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: 8 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -452.257655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.257655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.286557 (E_RNA) where: Base-Base interactions energy: -311.402 where: short stacking energy: -141.416 Base-Backbone interact. energy: -0.037 local terms energy: -140.847387 where: bonds (distance) C4'-P energy: -17.021 bonds (distance) P-C4' energy: -30.199 flat angles C4'-P-C4' energy: -29.960 flat angles P-C4'-P energy: -22.502 tors. eta vs tors. theta energy: -41.166 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -396.825504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.825504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.945432 (E_RNA) where: Base-Base interactions energy: -267.854 where: short stacking energy: -120.004 Base-Backbone interact. energy: -0.039 local terms energy: -129.053093 where: bonds (distance) C4'-P energy: -18.421 bonds (distance) P-C4' energy: -28.301 flat angles C4'-P-C4' energy: -26.999 flat angles P-C4'-P energy: -21.111 tors. eta vs tors. theta energy: -34.221 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -321.928155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.928155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.029721 (E_RNA) where: Base-Base interactions energy: -208.370 where: short stacking energy: -87.971 Base-Backbone interact. energy: -0.018 local terms energy: -113.641927 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -28.745 flat angles C4'-P-C4' energy: -23.174 flat angles P-C4'-P energy: -15.231 tors. eta vs tors. theta energy: -21.732 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: 10 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -302.010304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.010304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.120165 (E_RNA) where: Base-Base interactions energy: -198.719 where: short stacking energy: -88.883 Base-Backbone interact. energy: -0.027 local terms energy: -103.373954 where: bonds (distance) C4'-P energy: -17.367 bonds (distance) P-C4' energy: -28.531 flat angles C4'-P-C4' energy: -22.975 flat angles P-C4'-P energy: -12.560 tors. eta vs tors. theta energy: -21.941 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: 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: 5 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -474.266420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.266420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.319951 (E_RNA) where: Base-Base interactions energy: -312.403 where: short stacking energy: -135.521 Base-Backbone interact. energy: -0.156 local terms energy: -161.760395 where: bonds (distance) C4'-P energy: -26.685 bonds (distance) P-C4' energy: -30.685 flat angles C4'-P-C4' energy: -34.934 flat angles P-C4'-P energy: -23.984 tors. eta vs tors. theta energy: -45.472 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: 16 Temperature: 0.950000 Total energy: -467.650856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.650856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.688260 (E_RNA) where: Base-Base interactions energy: -328.638 where: short stacking energy: -140.699 Base-Backbone interact. energy: -0.014 local terms energy: -139.036162 where: bonds (distance) C4'-P energy: -28.692 bonds (distance) P-C4' energy: -21.613 flat angles C4'-P-C4' energy: -26.077 flat angles P-C4'-P energy: -21.259 tors. eta vs tors. theta energy: -41.395 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: 16 Temperature: 1.000000 Total energy: -464.269830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.269830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.269830 (E_RNA) where: Base-Base interactions energy: -315.668 where: short stacking energy: -142.286 Base-Backbone interact. energy: -0.595 local terms energy: -148.007605 where: bonds (distance) C4'-P energy: -27.181 bonds (distance) P-C4' energy: -28.772 flat angles C4'-P-C4' energy: -29.105 flat angles P-C4'-P energy: -21.412 tors. eta vs tors. theta energy: -41.537 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: 4, replica: 4 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -451.422177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.422177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.445024 (E_RNA) where: Base-Base interactions energy: -312.160 where: short stacking energy: -139.637 Base-Backbone interact. energy: 0.385 local terms energy: -139.670357 where: bonds (distance) C4'-P energy: -22.159 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -26.394 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -42.109 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -455.775049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.775049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.971821 (E_RNA) where: Base-Base interactions energy: -310.772 where: short stacking energy: -133.541 Base-Backbone interact. energy: -0.064 local terms energy: -145.135541 where: bonds (distance) C4'-P energy: -26.403 bonds (distance) P-C4' energy: -22.536 flat angles C4'-P-C4' energy: -30.971 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -42.710 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: 6, replica: 7 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -446.324836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.324836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.584291 (E_RNA) where: Base-Base interactions energy: -314.360 where: short stacking energy: -140.970 Base-Backbone interact. energy: -0.349 local terms energy: -131.875154 where: bonds (distance) C4'-P energy: -20.674 bonds (distance) P-C4' energy: -23.953 flat angles C4'-P-C4' energy: -25.242 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -41.261 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: 2 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -404.502510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.502510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.761121 (E_RNA) where: Base-Base interactions energy: -265.686 where: short stacking energy: -123.897 Base-Backbone interact. energy: -1.254 local terms energy: -137.821190 where: bonds (distance) C4'-P energy: -27.128 bonds (distance) P-C4' energy: -31.257 flat angles C4'-P-C4' energy: -25.546 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: -32.919 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: 8, replica: 9 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -321.353081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.353081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.497117 (E_RNA) where: Base-Base interactions energy: -210.181 where: short stacking energy: -85.496 Base-Backbone interact. energy: -0.403 local terms energy: -110.912524 where: bonds (distance) C4'-P energy: -16.306 bonds (distance) P-C4' energy: -28.578 flat angles C4'-P-C4' energy: -25.619 flat angles P-C4'-P energy: -24.536 tors. eta vs tors. theta energy: -15.873 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 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: 10 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -287.071640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.071640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.148866 (E_RNA) where: Base-Base interactions energy: -178.154 where: short stacking energy: -83.461 Base-Backbone interact. energy: -0.125 local terms energy: -108.869806 where: bonds (distance) C4'-P energy: -23.673 bonds (distance) P-C4' energy: -26.188 flat angles C4'-P-C4' energy: -17.897 flat angles P-C4'-P energy: -20.833 tors. eta vs tors. theta energy: -20.278 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: 17 Temperature: 0.900000 Total energy: -477.166495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.166495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.190324 (E_RNA) where: Base-Base interactions energy: -329.155 where: short stacking energy: -149.398 Base-Backbone interact. energy: -0.085 local terms energy: -147.950495 where: bonds (distance) C4'-P energy: -28.096 bonds (distance) P-C4' energy: -28.934 flat angles C4'-P-C4' energy: -28.358 flat angles P-C4'-P energy: -17.333 tors. eta vs tors. theta energy: -45.230 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: 17 Temperature: 0.950000 Total energy: -479.273542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.273542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.359962 (E_RNA) where: Base-Base interactions energy: -326.291 where: short stacking energy: -153.513 Base-Backbone interact. energy: -0.001 local terms energy: -153.068371 where: bonds (distance) C4'-P energy: -29.722 bonds (distance) P-C4' energy: -28.381 flat angles C4'-P-C4' energy: -30.489 flat angles P-C4'-P energy: -20.301 tors. eta vs tors. theta energy: -44.175 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: 6 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -462.120349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.120349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.458496 (E_RNA) where: Base-Base interactions energy: -313.422 where: short stacking energy: -143.089 Base-Backbone interact. energy: -1.234 local terms energy: -147.802769 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -30.695 flat angles P-C4'-P energy: -23.529 tors. eta vs tors. theta energy: -42.025 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: 4, replica: 4 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -464.819213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.819213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.182933 (E_RNA) where: Base-Base interactions energy: -317.998 where: short stacking energy: -150.672 Base-Backbone interact. energy: -0.349 local terms energy: -146.836697 where: bonds (distance) C4'-P energy: -29.073 bonds (distance) P-C4' energy: -31.072 flat angles C4'-P-C4' energy: -25.864 flat angles P-C4'-P energy: -19.338 tors. eta vs tors. theta energy: -41.490 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -460.373528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.373528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.397098 (E_RNA) where: Base-Base interactions energy: -309.449 where: short stacking energy: -147.373 Base-Backbone interact. energy: -0.133 local terms energy: -150.815089 where: bonds (distance) C4'-P energy: -31.844 bonds (distance) P-C4' energy: -24.219 flat angles C4'-P-C4' energy: -31.442 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -41.645 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: 17 Temperature: 1.150000 Total energy: -427.943740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.943740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.996773 (E_RNA) where: Base-Base interactions energy: -293.122 where: short stacking energy: -130.738 Base-Backbone interact. energy: -0.744 local terms energy: -134.130543 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -23.572 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -17.618 tors. eta vs tors. theta energy: -37.460 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: 7 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -405.263658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.263658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.536744 (E_RNA) where: Base-Base interactions energy: -273.222 where: short stacking energy: -124.578 Base-Backbone interact. energy: -0.329 local terms energy: -131.986317 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -26.452 flat angles C4'-P-C4' energy: -29.194 flat angles P-C4'-P energy: -21.055 tors. eta vs tors. theta energy: -32.670 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -315.738140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.738140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.925455 (E_RNA) where: Base-Base interactions energy: -210.794 where: short stacking energy: -108.884 Base-Backbone interact. energy: -0.830 local terms energy: -104.301773 where: bonds (distance) C4'-P energy: -19.366 bonds (distance) P-C4' energy: -19.213 flat angles C4'-P-C4' energy: -21.935 flat angles P-C4'-P energy: -19.084 tors. eta vs tors. theta energy: -24.704 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 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: 10 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -267.314506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.314506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.339021 (E_RNA) where: Base-Base interactions energy: -183.548 where: short stacking energy: -81.967 Base-Backbone interact. energy: 1.810 local terms energy: -85.600792 where: bonds (distance) C4'-P energy: -25.057 bonds (distance) P-C4' energy: -17.916 flat angles C4'-P-C4' energy: -15.396 flat angles P-C4'-P energy: -5.856 tors. eta vs tors. theta energy: -21.376 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: 18 Temperature: 0.900000 Total energy: -476.315126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.315126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.445481 (E_RNA) where: Base-Base interactions energy: -329.200 where: short stacking energy: -154.398 Base-Backbone interact. energy: -0.586 local terms energy: -146.659546 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -26.126 flat angles C4'-P-C4' energy: -29.395 flat angles P-C4'-P energy: -18.556 tors. eta vs tors. theta energy: -45.333 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: 18 Temperature: 0.950000 Total energy: -482.538280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.538280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.775643 (E_RNA) where: Base-Base interactions energy: -332.191 where: short stacking energy: -154.909 Base-Backbone interact. energy: -0.047 local terms energy: -150.537995 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -26.830 flat angles C4'-P-C4' energy: -33.133 flat angles P-C4'-P energy: -25.220 tors. eta vs tors. theta energy: -41.443 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -465.345254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.345254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.435318 (E_RNA) where: Base-Base interactions energy: -326.443 where: short stacking energy: -145.140 Base-Backbone interact. energy: -0.165 local terms energy: -138.827506 where: bonds (distance) C4'-P energy: -25.509 bonds (distance) P-C4' energy: -25.982 flat angles C4'-P-C4' energy: -28.885 flat angles P-C4'-P energy: -15.462 tors. eta vs tors. theta energy: -42.989 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: 4 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -456.293595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.293595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.317350 (E_RNA) where: Base-Base interactions energy: -324.953 where: short stacking energy: -147.731 Base-Backbone interact. energy: -0.422 local terms energy: -130.942375 where: bonds (distance) C4'-P energy: -22.331 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -25.548 flat angles P-C4'-P energy: -14.359 tors. eta vs tors. theta energy: -43.595 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -458.434583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.434583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.498690 (E_RNA) where: Base-Base interactions energy: -317.686 where: short stacking energy: -138.071 Base-Backbone interact. energy: -0.497 local terms energy: -140.315840 where: bonds (distance) C4'-P energy: -23.852 bonds (distance) P-C4' energy: -27.089 flat angles C4'-P-C4' energy: -26.809 flat angles P-C4'-P energy: -21.809 tors. eta vs tors. theta energy: -40.756 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -422.222669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.222669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.251554 (E_RNA) where: Base-Base interactions energy: -282.494 where: short stacking energy: -125.644 Base-Backbone interact. energy: -0.005 local terms energy: -139.752667 where: bonds (distance) C4'-P energy: -25.264 bonds (distance) P-C4' energy: -23.928 flat angles C4'-P-C4' energy: -28.390 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: -38.186 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: 7 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -401.813523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.813523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.869241 (E_RNA) where: Base-Base interactions energy: -276.486 where: short stacking energy: -127.538 Base-Backbone interact. energy: -0.016 local terms energy: -125.367218 where: bonds (distance) C4'-P energy: -22.436 bonds (distance) P-C4' energy: -26.050 flat angles C4'-P-C4' energy: -24.015 flat angles P-C4'-P energy: -17.844 tors. eta vs tors. theta energy: -35.021 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -313.927324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.927324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.037042 (E_RNA) where: Base-Base interactions energy: -206.881 where: short stacking energy: -95.190 Base-Backbone interact. energy: -0.328 local terms energy: -106.828681 where: bonds (distance) C4'-P energy: -24.043 bonds (distance) P-C4' energy: -20.864 flat angles C4'-P-C4' energy: -24.704 flat angles P-C4'-P energy: -18.905 tors. eta vs tors. theta energy: -18.313 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: 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: 10 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -284.398932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.398932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.831516 (E_RNA) where: Base-Base interactions energy: -181.861 where: short stacking energy: -88.521 Base-Backbone interact. energy: -0.109 local terms energy: -102.860772 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -23.020 flat angles C4'-P-C4' energy: -24.765 flat angles P-C4'-P energy: -12.805 tors. eta vs tors. theta energy: -19.780 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: 1, replica: 5 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -481.946520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.946520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.301177 (E_RNA) where: Base-Base interactions energy: -322.208 where: short stacking energy: -154.117 Base-Backbone interact. energy: -0.004 local terms energy: -160.089102 where: bonds (distance) C4'-P energy: -30.207 bonds (distance) P-C4' energy: -29.364 flat angles C4'-P-C4' energy: -33.139 flat angles P-C4'-P energy: -22.467 tors. eta vs tors. theta energy: -44.913 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -479.313837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.313837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.394568 (E_RNA) where: Base-Base interactions energy: -329.342 where: short stacking energy: -151.626 Base-Backbone interact. energy: -0.726 local terms energy: -149.326092 where: bonds (distance) C4'-P energy: -30.542 bonds (distance) P-C4' energy: -23.595 flat angles C4'-P-C4' energy: -32.049 flat angles P-C4'-P energy: -19.186 tors. eta vs tors. theta energy: -43.954 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: 3 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -475.781142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.781142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.889201 (E_RNA) where: Base-Base interactions energy: -329.384 where: short stacking energy: -150.194 Base-Backbone interact. energy: -0.406 local terms energy: -146.098401 where: bonds (distance) C4'-P energy: -23.807 bonds (distance) P-C4' energy: -26.212 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -45.616 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -453.127196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.127196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.234032 (E_RNA) where: Base-Base interactions energy: -313.396 where: short stacking energy: -139.220 Base-Backbone interact. energy: -0.062 local terms energy: -139.775365 where: bonds (distance) C4'-P energy: -24.478 bonds (distance) P-C4' energy: -28.407 flat angles C4'-P-C4' energy: -20.114 flat angles P-C4'-P energy: -24.824 tors. eta vs tors. theta energy: -41.953 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -442.262055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.262055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.410830 (E_RNA) where: Base-Base interactions energy: -309.053 where: short stacking energy: -144.041 Base-Backbone interact. energy: -0.413 local terms energy: -132.944519 where: bonds (distance) C4'-P energy: -18.595 bonds (distance) P-C4' energy: -27.106 flat angles C4'-P-C4' energy: -25.146 flat angles P-C4'-P energy: -21.322 tors. eta vs tors. theta energy: -40.775 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -399.088216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.088216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.599340 (E_RNA) where: Base-Base interactions energy: -269.719 where: short stacking energy: -128.251 Base-Backbone interact. energy: -0.155 local terms energy: -129.725298 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -17.052 flat angles C4'-P-C4' energy: -30.297 flat angles P-C4'-P energy: -16.951 tors. eta vs tors. theta energy: -39.901 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: 7, replica: 2 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -389.079037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.079037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.126266 (E_RNA) where: Base-Base interactions energy: -264.522 where: short stacking energy: -121.504 Base-Backbone interact. energy: -0.136 local terms energy: -124.468309 where: bonds (distance) C4'-P energy: -16.274 bonds (distance) P-C4' energy: -24.276 flat angles C4'-P-C4' energy: -30.617 flat angles P-C4'-P energy: -16.428 tors. eta vs tors. theta energy: -36.873 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: 8, replica: 1 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -339.319222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.319222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.598486 (E_RNA) where: Base-Base interactions energy: -225.598 where: short stacking energy: -104.449 Base-Backbone interact. energy: -0.531 local terms energy: -113.469578 where: bonds (distance) C4'-P energy: -20.692 bonds (distance) P-C4' energy: -26.495 flat angles C4'-P-C4' energy: -23.398 flat angles P-C4'-P energy: -15.508 tors. eta vs tors. theta energy: -27.376 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -329.695377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.695377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.757667 (E_RNA) where: Base-Base interactions energy: -221.334 where: short stacking energy: -97.379 Base-Backbone interact. energy: -0.150 local terms energy: -108.274148 where: bonds (distance) C4'-P energy: -18.152 bonds (distance) P-C4' energy: -22.691 flat angles C4'-P-C4' energy: -26.802 flat angles P-C4'-P energy: -17.061 tors. eta vs tors. theta energy: -23.568 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -279.771602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.771602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.800076 (E_RNA) where: Base-Base interactions energy: -184.525 where: short stacking energy: -86.641 Base-Backbone interact. energy: -0.497 local terms energy: -94.778746 where: bonds (distance) C4'-P energy: -23.244 bonds (distance) P-C4' energy: -15.848 flat angles C4'-P-C4' energy: -23.473 flat angles P-C4'-P energy: -12.559 tors. eta vs tors. theta energy: -19.656 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: 6 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -477.770207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.770207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.794345 (E_RNA) where: Base-Base interactions energy: -334.892 where: short stacking energy: -145.368 Base-Backbone interact. energy: 0.280 local terms energy: -143.181615 where: bonds (distance) C4'-P energy: -28.929 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -31.721 flat angles P-C4'-P energy: -18.702 tors. eta vs tors. theta energy: -38.089 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -474.663624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.663624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.751201 (E_RNA) where: Base-Base interactions energy: -319.234 where: short stacking energy: -143.989 Base-Backbone interact. energy: -0.022 local terms energy: -155.495617 where: bonds (distance) C4'-P energy: -22.715 bonds (distance) P-C4' energy: -33.425 flat angles C4'-P-C4' energy: -34.166 flat angles P-C4'-P energy: -19.756 tors. eta vs tors. theta energy: -45.433 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -475.024214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.024214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.110743 (E_RNA) where: Base-Base interactions energy: -328.365 where: short stacking energy: -153.874 Base-Backbone interact. energy: -0.015 local terms energy: -146.730760 where: bonds (distance) C4'-P energy: -24.168 bonds (distance) P-C4' energy: -25.904 flat angles C4'-P-C4' energy: -30.121 flat angles P-C4'-P energy: -19.347 tors. eta vs tors. theta energy: -47.191 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: 20 Temperature: 1.050000 Total energy: -457.042113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.042113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.120679 (E_RNA) where: Base-Base interactions energy: -322.632 where: short stacking energy: -146.112 Base-Backbone interact. energy: -0.233 local terms energy: -134.255551 where: bonds (distance) C4'-P energy: -28.204 bonds (distance) P-C4' energy: -25.178 flat angles C4'-P-C4' energy: -26.718 flat angles P-C4'-P energy: -16.801 tors. eta vs tors. theta energy: -37.355 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -423.240926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.240926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.277772 (E_RNA) where: Base-Base interactions energy: -296.197 where: short stacking energy: -131.348 Base-Backbone interact. energy: -0.645 local terms energy: -126.435552 where: bonds (distance) C4'-P energy: -15.687 bonds (distance) P-C4' energy: -25.479 flat angles C4'-P-C4' energy: -24.295 flat angles P-C4'-P energy: -22.739 tors. eta vs tors. theta energy: -38.236 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: 20 Temperature: 1.150000 Total energy: -408.315359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.315359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.472914 (E_RNA) where: Base-Base interactions energy: -281.442 where: short stacking energy: -121.737 Base-Backbone interact. energy: -0.534 local terms energy: -126.497146 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -24.745 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -16.453 tors. eta vs tors. theta energy: -31.035 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -353.755575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.755575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.891861 (E_RNA) where: Base-Base interactions energy: -232.838 where: short stacking energy: -106.541 Base-Backbone interact. energy: 0.002 local terms energy: -121.056245 where: bonds (distance) C4'-P energy: -23.909 bonds (distance) P-C4' energy: -24.356 flat angles C4'-P-C4' energy: -25.828 flat angles P-C4'-P energy: -20.105 tors. eta vs tors. theta energy: -26.859 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: 20 Temperature: 1.250000 Total energy: -362.107270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.107270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.391478 (E_RNA) where: Base-Base interactions energy: -234.515 where: short stacking energy: -99.522 Base-Backbone interact. energy: 0.697 local terms energy: -128.573758 where: bonds (distance) C4'-P energy: -26.825 bonds (distance) P-C4' energy: -25.516 flat angles C4'-P-C4' energy: -26.097 flat angles P-C4'-P energy: -24.278 tors. eta vs tors. theta energy: -25.858 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -329.730808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.730808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.011831 (E_RNA) where: Base-Base interactions energy: -219.307 where: short stacking energy: -98.096 Base-Backbone interact. energy: -0.190 local terms energy: -110.514899 where: bonds (distance) C4'-P energy: -21.388 bonds (distance) P-C4' energy: -19.188 flat angles C4'-P-C4' energy: -28.388 flat angles P-C4'-P energy: -18.077 tors. eta vs tors. theta energy: -23.475 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: 10 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -292.662678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.662678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.780300 (E_RNA) where: Base-Base interactions energy: -196.345 where: short stacking energy: -84.088 Base-Backbone interact. energy: -0.385 local terms energy: -96.051155 where: bonds (distance) C4'-P energy: -23.023 bonds (distance) P-C4' energy: -15.733 flat angles C4'-P-C4' energy: -21.939 flat angles P-C4'-P energy: -19.415 tors. eta vs tors. theta energy: -15.940 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: 6 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -466.869099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.869099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.007100 (E_RNA) where: Base-Base interactions energy: -323.778 where: short stacking energy: -147.099 Base-Backbone interact. energy: -0.778 local terms energy: -142.451066 where: bonds (distance) C4'-P energy: -27.619 bonds (distance) P-C4' energy: -27.706 flat angles C4'-P-C4' energy: -26.527 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -37.533 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -483.930914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.930914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.945128 (E_RNA) where: Base-Base interactions energy: -329.896 where: short stacking energy: -145.839 Base-Backbone interact. energy: -0.017 local terms energy: -154.032469 where: bonds (distance) C4'-P energy: -24.042 bonds (distance) P-C4' energy: -28.690 flat angles C4'-P-C4' energy: -33.567 flat angles P-C4'-P energy: -21.025 tors. eta vs tors. theta energy: -46.708 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -458.264168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.264168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.291415 (E_RNA) where: Base-Base interactions energy: -319.237 where: short stacking energy: -146.782 Base-Backbone interact. energy: -0.108 local terms energy: -138.946859 where: bonds (distance) C4'-P energy: -19.072 bonds (distance) P-C4' energy: -22.571 flat angles C4'-P-C4' energy: -27.617 flat angles P-C4'-P energy: -24.768 tors. eta vs tors. theta energy: -44.919 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -440.762897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.762897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.771445 (E_RNA) where: Base-Base interactions energy: -312.400 where: short stacking energy: -139.535 Base-Backbone interact. energy: -0.589 local terms energy: -127.782129 where: bonds (distance) C4'-P energy: -21.197 bonds (distance) P-C4' energy: -25.799 flat angles C4'-P-C4' energy: -29.674 flat angles P-C4'-P energy: -15.152 tors. eta vs tors. theta energy: -35.959 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: 21 Temperature: 1.100000 Total energy: -421.188762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.188762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.225499 (E_RNA) where: Base-Base interactions energy: -283.828 where: short stacking energy: -131.017 Base-Backbone interact. energy: -0.009 local terms energy: -137.387930 where: bonds (distance) C4'-P energy: -25.165 bonds (distance) P-C4' energy: -24.355 flat angles C4'-P-C4' energy: -31.718 flat angles P-C4'-P energy: -21.010 tors. eta vs tors. theta energy: -35.140 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: 21 Temperature: 1.150000 Total energy: -435.324093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.324093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.490785 (E_RNA) where: Base-Base interactions energy: -306.372 where: short stacking energy: -141.431 Base-Backbone interact. energy: -0.037 local terms energy: -129.081287 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -21.266 flat angles C4'-P-C4' energy: -28.186 flat angles P-C4'-P energy: -18.011 tors. eta vs tors. theta energy: -40.406 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -380.924287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.924287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.924287 (E_RNA) where: Base-Base interactions energy: -262.536 where: short stacking energy: -105.881 Base-Backbone interact. energy: 0.941 local terms energy: -119.329687 where: bonds (distance) C4'-P energy: -22.473 bonds (distance) P-C4' energy: -23.352 flat angles C4'-P-C4' energy: -24.209 flat angles P-C4'-P energy: -17.006 tors. eta vs tors. theta energy: -32.290 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -337.540906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.540906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.627260 (E_RNA) where: Base-Base interactions energy: -223.577 where: short stacking energy: -97.489 Base-Backbone interact. energy: 0.327 local terms energy: -114.376427 where: bonds (distance) C4'-P energy: -24.621 bonds (distance) P-C4' energy: -15.999 flat angles C4'-P-C4' energy: -25.610 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -25.930 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: 1 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -377.664604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.664604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.716184 (E_RNA) where: Base-Base interactions energy: -249.639 where: short stacking energy: -102.908 Base-Backbone interact. energy: -0.111 local terms energy: -127.966127 where: bonds (distance) C4'-P energy: -24.350 bonds (distance) P-C4' energy: -28.078 flat angles C4'-P-C4' energy: -25.939 flat angles P-C4'-P energy: -16.998 tors. eta vs tors. theta energy: -32.601 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: 10 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -332.549468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.549468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.630533 (E_RNA) where: Base-Base interactions energy: -227.661 where: short stacking energy: -104.100 Base-Backbone interact. energy: -0.596 local terms energy: -104.373740 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -20.286 flat angles C4'-P-C4' energy: -20.081 flat angles P-C4'-P energy: -16.230 tors. eta vs tors. theta energy: -21.799 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: 8 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -495.701267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.701267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.701776 (E_RNA) where: Base-Base interactions energy: -339.229 where: short stacking energy: -155.310 Base-Backbone interact. energy: -0.154 local terms energy: -156.319499 where: bonds (distance) C4'-P energy: -23.478 bonds (distance) P-C4' energy: -28.825 flat angles C4'-P-C4' energy: -32.791 flat angles P-C4'-P energy: -24.555 tors. eta vs tors. theta energy: -46.670 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: 22 Temperature: 0.950000 Total energy: -463.930387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.930387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.058503 (E_RNA) where: Base-Base interactions energy: -311.389 where: short stacking energy: -144.759 Base-Backbone interact. energy: -0.931 local terms energy: -151.738536 where: bonds (distance) C4'-P energy: -27.463 bonds (distance) P-C4' energy: -27.361 flat angles C4'-P-C4' energy: -30.884 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: -46.167 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: 22 Temperature: 1.000000 Total energy: -465.214633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.214633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.228325 (E_RNA) where: Base-Base interactions energy: -317.536 where: short stacking energy: -143.778 Base-Backbone interact. energy: 0.737 local terms energy: -148.429493 where: bonds (distance) C4'-P energy: -25.153 bonds (distance) P-C4' energy: -26.218 flat angles C4'-P-C4' energy: -32.083 flat angles P-C4'-P energy: -20.542 tors. eta vs tors. theta energy: -44.433 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: 22 Temperature: 1.050000 Total energy: -463.377715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.377715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.435227 (E_RNA) where: Base-Base interactions energy: -319.035 where: short stacking energy: -143.475 Base-Backbone interact. energy: -0.800 local terms energy: -143.599944 where: bonds (distance) C4'-P energy: -23.694 bonds (distance) P-C4' energy: -26.911 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -21.910 tors. eta vs tors. theta energy: -40.454 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: 4 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -455.203031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.203031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.219233 (E_RNA) where: Base-Base interactions energy: -315.467 where: short stacking energy: -147.890 Base-Backbone interact. energy: -0.600 local terms energy: -139.152743 where: bonds (distance) C4'-P energy: -25.989 bonds (distance) P-C4' energy: -18.880 flat angles C4'-P-C4' energy: -27.365 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -46.241 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: 7 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -417.825237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.825237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.983096 (E_RNA) where: Base-Base interactions energy: -285.013 where: short stacking energy: -141.280 Base-Backbone interact. energy: 0.845 local terms energy: -133.814588 where: bonds (distance) C4'-P energy: -22.242 bonds (distance) P-C4' energy: -21.284 flat angles C4'-P-C4' energy: -26.773 flat angles P-C4'-P energy: -24.299 tors. eta vs tors. theta energy: -39.217 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: 22 Temperature: 1.200000 Total energy: -334.332326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.332326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.474032 (E_RNA) where: Base-Base interactions energy: -213.154 where: short stacking energy: -97.287 Base-Backbone interact. energy: -0.222 local terms energy: -121.098740 where: bonds (distance) C4'-P energy: -12.308 bonds (distance) P-C4' energy: -30.222 flat angles C4'-P-C4' energy: -29.650 flat angles P-C4'-P energy: -20.956 tors. eta vs tors. theta energy: -27.963 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: 2 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -383.157817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.157817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.284416 (E_RNA) where: Base-Base interactions energy: -259.265 where: short stacking energy: -115.530 Base-Backbone interact. energy: -0.502 local terms energy: -123.517141 where: bonds (distance) C4'-P energy: -29.977 bonds (distance) P-C4' energy: -26.325 flat angles C4'-P-C4' energy: -22.796 flat angles P-C4'-P energy: -14.551 tors. eta vs tors. theta energy: -29.868 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: 10 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -307.666429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.666429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.787443 (E_RNA) where: Base-Base interactions energy: -187.977 where: short stacking energy: -83.481 Base-Backbone interact. energy: -0.362 local terms energy: -119.448569 where: bonds (distance) C4'-P energy: -18.558 bonds (distance) P-C4' energy: -32.085 flat angles C4'-P-C4' energy: -24.853 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -22.582 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: 1 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -303.676820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.676820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.676820 (E_RNA) where: Base-Base interactions energy: -199.394 where: short stacking energy: -92.253 Base-Backbone interact. energy: -0.834 local terms energy: -103.448959 where: bonds (distance) C4'-P energy: -16.834 bonds (distance) P-C4' energy: -28.841 flat angles C4'-P-C4' energy: -23.356 flat angles P-C4'-P energy: -19.448 tors. eta vs tors. theta energy: -14.970 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -494.365741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.365741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.461593 (E_RNA) where: Base-Base interactions energy: -343.995 where: short stacking energy: -158.973 Base-Backbone interact. energy: -0.017 local terms energy: -150.450250 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -26.698 flat angles C4'-P-C4' energy: -32.633 flat angles P-C4'-P energy: -16.972 tors. eta vs tors. theta energy: -45.896 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -476.325760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.325760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.336837 (E_RNA) where: Base-Base interactions energy: -321.734 where: short stacking energy: -136.951 Base-Backbone interact. energy: -0.018 local terms energy: -154.585171 where: bonds (distance) C4'-P energy: -27.389 bonds (distance) P-C4' energy: -29.672 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -23.932 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: 5 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -467.587203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.587203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.941253 (E_RNA) where: Base-Base interactions energy: -321.983 where: short stacking energy: -142.123 Base-Backbone interact. energy: -0.316 local terms energy: -145.642091 where: bonds (distance) C4'-P energy: -30.168 bonds (distance) P-C4' energy: -20.514 flat angles C4'-P-C4' energy: -31.560 flat angles P-C4'-P energy: -21.365 tors. eta vs tors. theta energy: -42.035 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: 4, replica: 4 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -463.157692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.157692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.315620 (E_RNA) where: Base-Base interactions energy: -309.061 where: short stacking energy: -142.585 Base-Backbone interact. energy: 0.444 local terms energy: -154.698940 where: bonds (distance) C4'-P energy: -25.169 bonds (distance) P-C4' energy: -24.338 flat angles C4'-P-C4' energy: -32.068 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -48.672 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: 3 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -444.992298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.992298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.159866 (E_RNA) where: Base-Base interactions energy: -308.152 where: short stacking energy: -130.702 Base-Backbone interact. energy: -0.107 local terms energy: -136.900068 where: bonds (distance) C4'-P energy: -25.177 bonds (distance) P-C4' energy: -21.670 flat angles C4'-P-C4' energy: -26.373 flat angles P-C4'-P energy: -20.309 tors. eta vs tors. theta energy: -43.371 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: 7 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -405.937035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.937035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.148057 (E_RNA) where: Base-Base interactions energy: -273.588 where: short stacking energy: -128.342 Base-Backbone interact. energy: -0.067 local terms energy: -132.493564 where: bonds (distance) C4'-P energy: -22.464 bonds (distance) P-C4' energy: -26.979 flat angles C4'-P-C4' energy: -25.628 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: -35.764 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -332.167155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.167155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.319560 (E_RNA) where: Base-Base interactions energy: -225.095 where: short stacking energy: -109.871 Base-Backbone interact. energy: -0.601 local terms energy: -106.622737 where: bonds (distance) C4'-P energy: -21.270 bonds (distance) P-C4' energy: -19.285 flat angles C4'-P-C4' energy: -24.363 flat angles P-C4'-P energy: -11.900 tors. eta vs tors. theta energy: -29.805 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: 2 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -388.089637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.089637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.551870 (E_RNA) where: Base-Base interactions energy: -270.604 where: short stacking energy: -118.457 Base-Backbone interact. energy: -0.098 local terms energy: -117.849713 where: bonds (distance) C4'-P energy: -17.002 bonds (distance) P-C4' energy: -25.129 flat angles C4'-P-C4' energy: -24.748 flat angles P-C4'-P energy: -24.531 tors. eta vs tors. theta energy: -26.440 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: 10 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -304.427206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.427206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.455458 (E_RNA) where: Base-Base interactions energy: -196.657 where: short stacking energy: -87.019 Base-Backbone interact. energy: -0.041 local terms energy: -107.757244 where: bonds (distance) C4'-P energy: -20.500 bonds (distance) P-C4' energy: -26.660 flat angles C4'-P-C4' energy: -18.465 flat angles P-C4'-P energy: -17.908 tors. eta vs tors. theta energy: -24.224 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: 1 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -304.447302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.447302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.514887 (E_RNA) where: Base-Base interactions energy: -201.548 where: short stacking energy: -94.328 Base-Backbone interact. energy: -0.349 local terms energy: -102.618074 where: bonds (distance) C4'-P energy: -21.087 bonds (distance) P-C4' energy: -27.086 flat angles C4'-P-C4' energy: -25.071 flat angles P-C4'-P energy: -14.303 tors. eta vs tors. theta energy: -15.072 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: 1, replica: 8 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -489.922967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.922967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.922967 (E_RNA) where: Base-Base interactions energy: -327.818 where: short stacking energy: -142.990 Base-Backbone interact. energy: -0.030 local terms energy: -162.074842 where: bonds (distance) C4'-P energy: -29.177 bonds (distance) P-C4' energy: -31.977 flat angles C4'-P-C4' energy: -33.881 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -45.287 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -476.466004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.466004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.567082 (E_RNA) where: Base-Base interactions energy: -325.001 where: short stacking energy: -146.510 Base-Backbone interact. energy: -0.628 local terms energy: -150.938216 where: bonds (distance) C4'-P energy: -28.734 bonds (distance) P-C4' energy: -28.033 flat angles C4'-P-C4' energy: -32.966 flat angles P-C4'-P energy: -18.094 tors. eta vs tors. theta energy: -43.111 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -461.264134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.264134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.527741 (E_RNA) where: Base-Base interactions energy: -316.302 where: short stacking energy: -149.412 Base-Backbone interact. energy: -0.873 local terms energy: -144.353413 where: bonds (distance) C4'-P energy: -27.296 bonds (distance) P-C4' energy: -24.361 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -19.263 tors. eta vs tors. theta energy: -44.797 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -459.920566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.920566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.326123 (E_RNA) where: Base-Base interactions energy: -317.288 where: short stacking energy: -144.279 Base-Backbone interact. energy: -0.050 local terms energy: -142.988392 where: bonds (distance) C4'-P energy: -25.579 bonds (distance) P-C4' energy: -28.947 flat angles C4'-P-C4' energy: -31.529 flat angles P-C4'-P energy: -18.073 tors. eta vs tors. theta energy: -38.861 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -418.158234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.158234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.170210 (E_RNA) where: Base-Base interactions energy: -286.694 where: short stacking energy: -120.810 Base-Backbone interact. energy: -0.103 local terms energy: -131.373278 where: bonds (distance) C4'-P energy: -30.056 bonds (distance) P-C4' energy: -16.589 flat angles C4'-P-C4' energy: -27.740 flat angles P-C4'-P energy: -19.631 tors. eta vs tors. theta energy: -37.357 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -433.708855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.708855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.710150 (E_RNA) where: Base-Base interactions energy: -303.732 where: short stacking energy: -131.209 Base-Backbone interact. energy: 0.062 local terms energy: -130.040245 where: bonds (distance) C4'-P energy: -21.423 bonds (distance) P-C4' energy: -18.322 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -21.952 tors. eta vs tors. theta energy: -38.652 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -357.249010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.249010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.249010 (E_RNA) where: Base-Base interactions energy: -235.565 where: short stacking energy: -108.356 Base-Backbone interact. energy: -0.589 local terms energy: -121.094914 where: bonds (distance) C4'-P energy: -19.450 bonds (distance) P-C4' energy: -26.043 flat angles C4'-P-C4' energy: -28.730 flat angles P-C4'-P energy: -19.318 tors. eta vs tors. theta energy: -27.554 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -284.583005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.583005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.680886 (E_RNA) where: Base-Base interactions energy: -191.802 where: short stacking energy: -76.277 Base-Backbone interact. energy: -0.228 local terms energy: -92.651085 where: bonds (distance) C4'-P energy: -21.150 bonds (distance) P-C4' energy: -20.416 flat angles C4'-P-C4' energy: -22.079 flat angles P-C4'-P energy: -18.255 tors. eta vs tors. theta energy: -10.751 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: 10 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -335.711574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.711574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.025037 (E_RNA) where: Base-Base interactions energy: -210.824 where: short stacking energy: -97.842 Base-Backbone interact. energy: -0.116 local terms energy: -125.084948 where: bonds (distance) C4'-P energy: -26.196 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -23.788 flat angles P-C4'-P energy: -19.629 tors. eta vs tors. theta energy: -29.128 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: 1 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -317.270404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.270404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.330209 (E_RNA) where: Base-Base interactions energy: -210.799 where: short stacking energy: -95.383 Base-Backbone interact. energy: 0.963 local terms energy: -107.494062 where: bonds (distance) C4'-P energy: -22.288 bonds (distance) P-C4' energy: -29.908 flat angles C4'-P-C4' energy: -19.749 flat angles P-C4'-P energy: -15.771 tors. eta vs tors. theta energy: -19.777 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: 8 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -488.332891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.332891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.496399 (E_RNA) where: Base-Base interactions energy: -336.289 where: short stacking energy: -154.650 Base-Backbone interact. energy: -0.117 local terms energy: -152.090823 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -31.775 flat angles C4'-P-C4' energy: -27.319 flat angles P-C4'-P energy: -22.928 tors. eta vs tors. theta energy: -43.908 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -473.829530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.829530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.829530 (E_RNA) where: Base-Base interactions energy: -328.230 where: short stacking energy: -153.139 Base-Backbone interact. energy: -0.013 local terms energy: -145.586957 where: bonds (distance) C4'-P energy: -22.980 bonds (distance) P-C4' energy: -28.788 flat angles C4'-P-C4' energy: -26.021 flat angles P-C4'-P energy: -18.699 tors. eta vs tors. theta energy: -49.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -470.974892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.974892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.052104 (E_RNA) where: Base-Base interactions energy: -324.000 where: short stacking energy: -147.451 Base-Backbone interact. energy: -0.531 local terms energy: -146.521768 where: bonds (distance) C4'-P energy: -24.895 bonds (distance) P-C4' energy: -26.132 flat angles C4'-P-C4' energy: -25.876 flat angles P-C4'-P energy: -25.061 tors. eta vs tors. theta energy: -44.558 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: 4, replica: 3 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -442.874252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.874252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.035261 (E_RNA) where: Base-Base interactions energy: -302.171 where: short stacking energy: -144.962 Base-Backbone interact. energy: -0.301 local terms energy: -140.562728 where: bonds (distance) C4'-P energy: -21.345 bonds (distance) P-C4' energy: -20.512 flat angles C4'-P-C4' energy: -29.077 flat angles P-C4'-P energy: -26.209 tors. eta vs tors. theta energy: -43.420 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -453.977889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.977889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.058285 (E_RNA) where: Base-Base interactions energy: -308.156 where: short stacking energy: -137.577 Base-Backbone interact. energy: -0.041 local terms energy: -145.861152 where: bonds (distance) C4'-P energy: -28.255 bonds (distance) P-C4' energy: -28.441 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -16.653 tors. eta vs tors. theta energy: -42.136 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: 25 Temperature: 1.150000 Total energy: -338.512537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.512537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.515715 (E_RNA) where: Base-Base interactions energy: -223.421 where: short stacking energy: -97.326 Base-Backbone interact. energy: -0.100 local terms energy: -114.994083 where: bonds (distance) C4'-P energy: -23.554 bonds (distance) P-C4' energy: -26.914 flat angles C4'-P-C4' energy: -25.390 flat angles P-C4'-P energy: -14.741 tors. eta vs tors. theta energy: -24.395 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: 25 Temperature: 1.200000 Total energy: -454.779658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.779658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.046948 (E_RNA) where: Base-Base interactions energy: -313.309 where: short stacking energy: -143.176 Base-Backbone interact. energy: -0.801 local terms energy: -140.936788 where: bonds (distance) C4'-P energy: -23.455 bonds (distance) P-C4' energy: -26.739 flat angles C4'-P-C4' energy: -31.427 flat angles P-C4'-P energy: -14.377 tors. eta vs tors. theta energy: -44.939 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -357.920762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.920762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.920762 (E_RNA) where: Base-Base interactions energy: -244.426 where: short stacking energy: -111.867 Base-Backbone interact. energy: -1.239 local terms energy: -112.255153 where: bonds (distance) C4'-P energy: -18.620 bonds (distance) P-C4' energy: -18.609 flat angles C4'-P-C4' energy: -22.705 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -33.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -278.842054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.842054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.003790 (E_RNA) where: Base-Base interactions energy: -184.486 where: short stacking energy: -81.469 Base-Backbone interact. energy: 2.145 local terms energy: -96.662200 where: bonds (distance) C4'-P energy: -20.286 bonds (distance) P-C4' energy: -20.167 flat angles C4'-P-C4' energy: -23.904 flat angles P-C4'-P energy: -15.500 tors. eta vs tors. theta energy: -16.805 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: 25 Temperature: 1.350000 Total energy: -299.953423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.953423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.232895 (E_RNA) where: Base-Base interactions energy: -206.466 where: short stacking energy: -88.752 Base-Backbone interact. energy: -0.749 local terms energy: -93.017253 where: bonds (distance) C4'-P energy: -14.808 bonds (distance) P-C4' energy: -25.506 flat angles C4'-P-C4' energy: -20.837 flat angles P-C4'-P energy: -18.169 tors. eta vs tors. theta energy: -13.697 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -476.902618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.902618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.933126 (E_RNA) where: Base-Base interactions energy: -330.822 where: short stacking energy: -150.733 Base-Backbone interact. energy: -0.541 local terms energy: -145.569950 where: bonds (distance) C4'-P energy: -21.923 bonds (distance) P-C4' energy: -24.997 flat angles C4'-P-C4' energy: -30.656 flat angles P-C4'-P energy: -24.986 tors. eta vs tors. theta energy: -43.008 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -490.313384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.313384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.334405 (E_RNA) where: Base-Base interactions energy: -337.306 where: short stacking energy: -151.562 Base-Backbone interact. energy: -0.578 local terms energy: -152.449830 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -28.186 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -24.103 tors. eta vs tors. theta energy: -46.644 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -485.909547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.909547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.943157 (E_RNA) where: Base-Base interactions energy: -332.284 where: short stacking energy: -145.410 Base-Backbone interact. energy: -0.446 local terms energy: -153.213283 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -31.348 flat angles C4'-P-C4' energy: -32.059 flat angles P-C4'-P energy: -21.546 tors. eta vs tors. theta energy: -42.389 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: 3 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -431.829423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.829423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.842680 (E_RNA) where: Base-Base interactions energy: -296.904 where: short stacking energy: -145.734 Base-Backbone interact. energy: -0.468 local terms energy: -134.471380 where: bonds (distance) C4'-P energy: -22.983 bonds (distance) P-C4' energy: -24.137 flat angles C4'-P-C4' energy: -26.211 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: -38.354 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -449.363021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.363021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.426058 (E_RNA) where: Base-Base interactions energy: -306.252 where: short stacking energy: -134.335 Base-Backbone interact. energy: -0.452 local terms energy: -142.722856 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -30.739 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -18.868 tors. eta vs tors. theta energy: -42.195 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: 2 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -386.355216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.355216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.412556 (E_RNA) where: Base-Base interactions energy: -260.508 where: short stacking energy: -122.315 Base-Backbone interact. energy: -0.434 local terms energy: -125.471205 where: bonds (distance) C4'-P energy: -26.434 bonds (distance) P-C4' energy: -26.060 flat angles C4'-P-C4' energy: -23.606 flat angles P-C4'-P energy: -16.650 tors. eta vs tors. theta energy: -32.722 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: 26 Temperature: 1.200000 Total energy: -379.800542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.800542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.869006 (E_RNA) where: Base-Base interactions energy: -256.576 where: short stacking energy: -112.924 Base-Backbone interact. energy: -0.620 local terms energy: -122.672959 where: bonds (distance) C4'-P energy: -24.116 bonds (distance) P-C4' energy: -21.062 flat angles C4'-P-C4' energy: -26.371 flat angles P-C4'-P energy: -20.890 tors. eta vs tors. theta energy: -30.233 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: 26 Temperature: 1.250000 Total energy: -342.376393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.376393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.437361 (E_RNA) where: Base-Base interactions energy: -233.537 where: short stacking energy: -104.580 Base-Backbone interact. energy: -0.243 local terms energy: -108.657084 where: bonds (distance) C4'-P energy: -20.685 bonds (distance) P-C4' energy: -21.893 flat angles C4'-P-C4' energy: -23.805 flat angles P-C4'-P energy: -15.354 tors. eta vs tors. theta energy: -26.920 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -313.956690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.956690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.097834 (E_RNA) where: Base-Base interactions energy: -203.735 where: short stacking energy: -88.882 Base-Backbone interact. energy: -0.515 local terms energy: -109.847836 where: bonds (distance) C4'-P energy: -22.114 bonds (distance) P-C4' energy: -26.636 flat angles C4'-P-C4' energy: -20.964 flat angles P-C4'-P energy: -19.691 tors. eta vs tors. theta energy: -20.443 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: 9 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -287.468948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.468948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.591459 (E_RNA) where: Base-Base interactions energy: -189.218 where: short stacking energy: -86.681 Base-Backbone interact. energy: -0.417 local terms energy: -97.956314 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -19.182 flat angles C4'-P-C4' energy: -23.509 flat angles P-C4'-P energy: -13.508 tors. eta vs tors. theta energy: -17.714 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -476.162629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.162629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.261294 (E_RNA) where: Base-Base interactions energy: -326.558 where: short stacking energy: -148.948 Base-Backbone interact. energy: -0.206 local terms energy: -149.497961 where: bonds (distance) C4'-P energy: -27.126 bonds (distance) P-C4' energy: -26.549 flat angles C4'-P-C4' energy: -28.682 flat angles P-C4'-P energy: -20.463 tors. eta vs tors. theta energy: -46.678 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: 27 Temperature: 0.950000 Total energy: -470.567335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.567335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.591490 (E_RNA) where: Base-Base interactions energy: -319.836 where: short stacking energy: -141.085 Base-Backbone interact. energy: -1.195 local terms energy: -149.560737 where: bonds (distance) C4'-P energy: -26.925 bonds (distance) P-C4' energy: -24.817 flat angles C4'-P-C4' energy: -31.258 flat angles P-C4'-P energy: -24.826 tors. eta vs tors. theta energy: -41.735 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -481.435705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.435705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.435705 (E_RNA) where: Base-Base interactions energy: -332.583 where: short stacking energy: -151.533 Base-Backbone interact. energy: -0.044 local terms energy: -148.808403 where: bonds (distance) C4'-P energy: -30.209 bonds (distance) P-C4' energy: -25.325 flat angles C4'-P-C4' energy: -31.368 flat angles P-C4'-P energy: -18.077 tors. eta vs tors. theta energy: -43.830 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -455.447664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.447664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.470641 (E_RNA) where: Base-Base interactions energy: -316.821 where: short stacking energy: -140.300 Base-Backbone interact. energy: -0.381 local terms energy: -138.268381 where: bonds (distance) C4'-P energy: -26.842 bonds (distance) P-C4' energy: -25.310 flat angles C4'-P-C4' energy: -25.985 flat angles P-C4'-P energy: -18.425 tors. eta vs tors. theta energy: -41.707 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -438.580352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.580352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.626566 (E_RNA) where: Base-Base interactions energy: -294.566 where: short stacking energy: -133.219 Base-Backbone interact. energy: -0.032 local terms energy: -144.028322 where: bonds (distance) C4'-P energy: -27.363 bonds (distance) P-C4' energy: -24.025 flat angles C4'-P-C4' energy: -33.690 flat angles P-C4'-P energy: -18.778 tors. eta vs tors. theta energy: -40.173 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: 2 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -412.329383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.329383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.346651 (E_RNA) where: Base-Base interactions energy: -279.158 where: short stacking energy: -125.192 Base-Backbone interact. energy: -1.627 local terms energy: -131.562401 where: bonds (distance) C4'-P energy: -24.307 bonds (distance) P-C4' energy: -27.964 flat angles C4'-P-C4' energy: -28.492 flat angles P-C4'-P energy: -14.320 tors. eta vs tors. theta energy: -36.479 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: 7 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -408.626024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.626024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.756823 (E_RNA) where: Base-Base interactions energy: -272.530 where: short stacking energy: -127.221 Base-Backbone interact. energy: -0.160 local terms energy: -136.066758 where: bonds (distance) C4'-P energy: -25.698 bonds (distance) P-C4' energy: -22.872 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -34.866 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: 10 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -347.475908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.475908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.863754 (E_RNA) where: Base-Base interactions energy: -223.372 where: short stacking energy: -106.090 Base-Backbone interact. energy: -0.329 local terms energy: -124.163215 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -29.566 flat angles C4'-P-C4' energy: -26.054 flat angles P-C4'-P energy: -15.764 tors. eta vs tors. theta energy: -29.413 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -312.904905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.904905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.904905 (E_RNA) where: Base-Base interactions energy: -208.199 where: short stacking energy: -103.460 Base-Backbone interact. energy: -0.074 local terms energy: -104.631304 where: bonds (distance) C4'-P energy: -20.520 bonds (distance) P-C4' energy: -20.545 flat angles C4'-P-C4' energy: -21.420 flat angles P-C4'-P energy: -17.383 tors. eta vs tors. theta energy: -24.764 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: 10, replica: 9 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -273.497392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.497392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.516405 (E_RNA) where: Base-Base interactions energy: -172.678 where: short stacking energy: -64.246 Base-Backbone interact. energy: -0.767 local terms energy: -100.071602 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -19.907 flat angles C4'-P-C4' energy: -20.348 flat angles P-C4'-P energy: -17.310 tors. eta vs tors. theta energy: -17.700 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -484.105716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.105716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.137974 (E_RNA) where: Base-Base interactions energy: -335.502 where: short stacking energy: -157.609 Base-Backbone interact. energy: -0.796 local terms energy: -147.839771 where: bonds (distance) C4'-P energy: -25.099 bonds (distance) P-C4' energy: -30.915 flat angles C4'-P-C4' energy: -26.779 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: -43.398 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -466.615137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.615137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.637253 (E_RNA) where: Base-Base interactions energy: -313.839 where: short stacking energy: -145.556 Base-Backbone interact. energy: -0.323 local terms energy: -152.475275 where: bonds (distance) C4'-P energy: -28.433 bonds (distance) P-C4' energy: -25.210 flat angles C4'-P-C4' energy: -35.192 flat angles P-C4'-P energy: -20.944 tors. eta vs tors. theta energy: -42.697 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: 8 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -470.718766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.718766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.725460 (E_RNA) where: Base-Base interactions energy: -320.656 where: short stacking energy: -145.847 Base-Backbone interact. energy: -0.081 local terms energy: -149.987732 where: bonds (distance) C4'-P energy: -28.980 bonds (distance) P-C4' energy: -28.087 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -19.939 tors. eta vs tors. theta energy: -43.902 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -448.309533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.309533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.371302 (E_RNA) where: Base-Base interactions energy: -310.983 where: short stacking energy: -138.064 Base-Backbone interact. energy: -0.192 local terms energy: -137.196086 where: bonds (distance) C4'-P energy: -22.668 bonds (distance) P-C4' energy: -27.354 flat angles C4'-P-C4' energy: -28.714 flat angles P-C4'-P energy: -20.720 tors. eta vs tors. theta energy: -37.741 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: 28 Temperature: 1.100000 Total energy: -442.075027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.075027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.086462 (E_RNA) where: Base-Base interactions energy: -300.490 where: short stacking energy: -131.277 Base-Backbone interact. energy: -0.051 local terms energy: -141.545521 where: bonds (distance) C4'-P energy: -21.926 bonds (distance) P-C4' energy: -29.568 flat angles C4'-P-C4' energy: -29.294 flat angles P-C4'-P energy: -20.102 tors. eta vs tors. theta energy: -40.657 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: 28 Temperature: 1.150000 Total energy: -414.086059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.086059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.192441 (E_RNA) where: Base-Base interactions energy: -275.623 where: short stacking energy: -123.075 Base-Backbone interact. energy: -0.523 local terms energy: -138.046242 where: bonds (distance) C4'-P energy: -28.077 bonds (distance) P-C4' energy: -28.584 flat angles C4'-P-C4' energy: -29.653 flat angles P-C4'-P energy: -16.776 tors. eta vs tors. theta energy: -34.956 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: 10 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -339.921712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.921712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.237690 (E_RNA) where: Base-Base interactions energy: -226.492 where: short stacking energy: -90.416 Base-Backbone interact. energy: -0.548 local terms energy: -113.198062 where: bonds (distance) C4'-P energy: -21.417 bonds (distance) P-C4' energy: -28.820 flat angles C4'-P-C4' energy: -27.870 flat angles P-C4'-P energy: -15.503 tors. eta vs tors. theta energy: -19.588 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: 8, replica: 7 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -380.562535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.562535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.973559 (E_RNA) where: Base-Base interactions energy: -253.226 where: short stacking energy: -115.256 Base-Backbone interact. energy: -0.338 local terms energy: -127.409883 where: bonds (distance) C4'-P energy: -25.397 bonds (distance) P-C4' energy: -27.484 flat angles C4'-P-C4' energy: -27.807 flat angles P-C4'-P energy: -10.293 tors. eta vs tors. theta energy: -36.429 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -281.181183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.181183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.246734 (E_RNA) where: Base-Base interactions energy: -171.600 where: short stacking energy: -81.916 Base-Backbone interact. energy: -0.147 local terms energy: -109.500308 where: bonds (distance) C4'-P energy: -27.538 bonds (distance) P-C4' energy: -28.225 flat angles C4'-P-C4' energy: -24.745 flat angles P-C4'-P energy: -17.449 tors. eta vs tors. theta energy: -11.544 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: 28 Temperature: 1.350000 Total energy: -284.969199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.969199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.179527 (E_RNA) where: Base-Base interactions energy: -183.339 where: short stacking energy: -79.688 Base-Backbone interact. energy: -1.143 local terms energy: -100.697556 where: bonds (distance) C4'-P energy: -20.894 bonds (distance) P-C4' energy: -21.674 flat angles C4'-P-C4' energy: -26.943 flat angles P-C4'-P energy: -15.863 tors. eta vs tors. theta energy: -15.324 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: 6 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -489.641335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.641335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.680257 (E_RNA) where: Base-Base interactions energy: -338.402 where: short stacking energy: -157.002 Base-Backbone interact. energy: -0.021 local terms energy: -151.256840 where: bonds (distance) C4'-P energy: -22.504 bonds (distance) P-C4' energy: -27.214 flat angles C4'-P-C4' energy: -31.803 flat angles P-C4'-P energy: -23.911 tors. eta vs tors. theta energy: -45.825 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -480.018071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.018071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.184547 (E_RNA) where: Base-Base interactions energy: -328.502 where: short stacking energy: -151.077 Base-Backbone interact. energy: -0.456 local terms energy: -151.226875 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -26.120 flat angles C4'-P-C4' energy: -33.182 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -42.140 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: 29 Temperature: 1.000000 Total energy: -460.820808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.820808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.945028 (E_RNA) where: Base-Base interactions energy: -309.311 where: short stacking energy: -135.316 Base-Backbone interact. energy: -0.726 local terms energy: -150.908047 where: bonds (distance) C4'-P energy: -28.953 bonds (distance) P-C4' energy: -29.171 flat angles C4'-P-C4' energy: -30.226 flat angles P-C4'-P energy: -19.494 tors. eta vs tors. theta energy: -43.064 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: 4 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -470.228090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.228090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.313610 (E_RNA) where: Base-Base interactions energy: -324.727 where: short stacking energy: -147.363 Base-Backbone interact. energy: -0.753 local terms energy: -144.833194 where: bonds (distance) C4'-P energy: -25.582 bonds (distance) P-C4' energy: -25.035 flat angles C4'-P-C4' energy: -29.395 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -42.141 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -420.011471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.011471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.255200 (E_RNA) where: Base-Base interactions energy: -285.195 where: short stacking energy: -128.391 Base-Backbone interact. energy: -0.660 local terms energy: -134.400831 where: bonds (distance) C4'-P energy: -27.211 bonds (distance) P-C4' energy: -25.993 flat angles C4'-P-C4' energy: -26.334 flat angles P-C4'-P energy: -16.320 tors. eta vs tors. theta energy: -38.543 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: 2 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -446.825572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.825572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.895648 (E_RNA) where: Base-Base interactions energy: -304.641 where: short stacking energy: -138.283 Base-Backbone interact. energy: -0.438 local terms energy: -141.816100 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -30.529 flat angles C4'-P-C4' energy: -29.130 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -38.180 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: 10 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -330.890282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.890282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.108150 (E_RNA) where: Base-Base interactions energy: -226.319 where: short stacking energy: -109.529 Base-Backbone interact. energy: -0.337 local terms energy: -104.452332 where: bonds (distance) C4'-P energy: -19.368 bonds (distance) P-C4' energy: -28.094 flat angles C4'-P-C4' energy: -21.849 flat angles P-C4'-P energy: -16.136 tors. eta vs tors. theta energy: -19.006 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: 7 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -383.268528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.268528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.276514 (E_RNA) where: Base-Base interactions energy: -255.860 where: short stacking energy: -115.924 Base-Backbone interact. energy: 2.797 local terms energy: -130.213870 where: bonds (distance) C4'-P energy: -26.928 bonds (distance) P-C4' energy: -25.500 flat angles C4'-P-C4' energy: -23.309 flat angles P-C4'-P energy: -17.081 tors. eta vs tors. theta energy: -37.395 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: 29 Temperature: 1.300000 Total energy: -287.037198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.037198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.133647 (E_RNA) where: Base-Base interactions energy: -190.641 where: short stacking energy: -84.256 Base-Backbone interact. energy: -0.221 local terms energy: -96.271250 where: bonds (distance) C4'-P energy: -14.264 bonds (distance) P-C4' energy: -25.309 flat angles C4'-P-C4' energy: -26.165 flat angles P-C4'-P energy: -9.716 tors. eta vs tors. theta energy: -20.816 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: 10, replica: 1 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -264.476522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.476522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.572245 (E_RNA) where: Base-Base interactions energy: -171.243 where: short stacking energy: -73.615 Base-Backbone interact. energy: -0.116 local terms energy: -93.212930 where: bonds (distance) C4'-P energy: -18.718 bonds (distance) P-C4' energy: -19.619 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -10.617 tors. eta vs tors. theta energy: -14.948 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -485.417396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.417396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.551615 (E_RNA) where: Base-Base interactions energy: -327.764 where: short stacking energy: -156.673 Base-Backbone interact. energy: -1.642 local terms energy: -156.145733 where: bonds (distance) C4'-P energy: -29.382 bonds (distance) P-C4' energy: -30.586 flat angles C4'-P-C4' energy: -29.059 flat angles P-C4'-P energy: -21.583 tors. eta vs tors. theta energy: -45.535 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: 6 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -486.604420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.604420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.647651 (E_RNA) where: Base-Base interactions energy: -337.863 where: short stacking energy: -152.309 Base-Backbone interact. energy: 0.498 local terms energy: -149.282797 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -31.585 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -18.806 tors. eta vs tors. theta energy: -43.261 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -450.633730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.633730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.740430 (E_RNA) where: Base-Base interactions energy: -310.923 where: short stacking energy: -138.559 Base-Backbone interact. energy: -0.289 local terms energy: -139.528918 where: bonds (distance) C4'-P energy: -17.582 bonds (distance) P-C4' energy: -28.034 flat angles C4'-P-C4' energy: -30.792 flat angles P-C4'-P energy: -21.860 tors. eta vs tors. theta energy: -41.260 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: 30 Temperature: 1.050000 Total energy: -458.106707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.106707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.177011 (E_RNA) where: Base-Base interactions energy: -312.990 where: short stacking energy: -144.176 Base-Backbone interact. energy: -0.291 local terms energy: -144.896013 where: bonds (distance) C4'-P energy: -27.942 bonds (distance) P-C4' energy: -21.362 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -43.250 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -450.091293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.091293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.103831 (E_RNA) where: Base-Base interactions energy: -318.608 where: short stacking energy: -141.270 Base-Backbone interact. energy: -0.109 local terms energy: -131.386680 where: bonds (distance) C4'-P energy: -16.916 bonds (distance) P-C4' energy: -25.157 flat angles C4'-P-C4' energy: -27.625 flat angles P-C4'-P energy: -21.471 tors. eta vs tors. theta energy: -40.216 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -417.975587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.975587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.996956 (E_RNA) where: Base-Base interactions energy: -273.945 where: short stacking energy: -135.169 Base-Backbone interact. energy: -0.598 local terms energy: -143.453348 where: bonds (distance) C4'-P energy: -28.155 bonds (distance) P-C4' energy: -25.828 flat angles C4'-P-C4' energy: -25.029 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -41.774 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -365.703642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.703642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.818934 (E_RNA) where: Base-Base interactions energy: -242.410 where: short stacking energy: -118.656 Base-Backbone interact. energy: -0.035 local terms energy: -123.374068 where: bonds (distance) C4'-P energy: -22.494 bonds (distance) P-C4' energy: -21.054 flat angles C4'-P-C4' energy: -26.033 flat angles P-C4'-P energy: -20.436 tors. eta vs tors. theta energy: -33.356 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: 10 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -321.265935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.265935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.297717 (E_RNA) where: Base-Base interactions energy: -217.095 where: short stacking energy: -94.626 Base-Backbone interact. energy: -0.410 local terms energy: -103.792879 where: bonds (distance) C4'-P energy: -16.542 bonds (distance) P-C4' energy: -20.433 flat angles C4'-P-C4' energy: -24.042 flat angles P-C4'-P energy: -20.719 tors. eta vs tors. theta energy: -22.057 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: 30 Temperature: 1.300000 Total energy: -293.619958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.619958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.944480 (E_RNA) where: Base-Base interactions energy: -183.432 where: short stacking energy: -80.403 Base-Backbone interact. energy: -0.150 local terms energy: -110.362600 where: bonds (distance) C4'-P energy: -26.677 bonds (distance) P-C4' energy: -28.659 flat angles C4'-P-C4' energy: -19.659 flat angles P-C4'-P energy: -14.367 tors. eta vs tors. theta energy: -21.001 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -264.249965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.249965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.335343 (E_RNA) where: Base-Base interactions energy: -169.715 where: short stacking energy: -74.123 Base-Backbone interact. energy: -0.919 local terms energy: -93.701989 where: bonds (distance) C4'-P energy: -25.173 bonds (distance) P-C4' energy: -23.110 flat angles C4'-P-C4' energy: -26.912 flat angles P-C4'-P energy: -6.677 tors. eta vs tors. theta energy: -11.830 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: 8 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -483.250401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.250401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.383401 (E_RNA) where: Base-Base interactions energy: -336.853 where: short stacking energy: -156.231 Base-Backbone interact. energy: -0.003 local terms energy: -146.527347 where: bonds (distance) C4'-P energy: -26.768 bonds (distance) P-C4' energy: -24.679 flat angles C4'-P-C4' energy: -32.810 flat angles P-C4'-P energy: -19.146 tors. eta vs tors. theta energy: -43.125 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -479.411541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.411541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.435269 (E_RNA) where: Base-Base interactions energy: -333.455 where: short stacking energy: -149.916 Base-Backbone interact. energy: -0.169 local terms energy: -145.811534 where: bonds (distance) C4'-P energy: -25.553 bonds (distance) P-C4' energy: -26.995 flat angles C4'-P-C4' energy: -30.493 flat angles P-C4'-P energy: -18.981 tors. eta vs tors. theta energy: -43.791 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -450.435663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.435663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.470897 (E_RNA) where: Base-Base interactions energy: -319.751 where: short stacking energy: -144.784 Base-Backbone interact. energy: 0.351 local terms energy: -131.070845 where: bonds (distance) C4'-P energy: -24.938 bonds (distance) P-C4' energy: -23.877 flat angles C4'-P-C4' energy: -26.727 flat angles P-C4'-P energy: -17.362 tors. eta vs tors. theta energy: -38.166 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -464.512041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.512041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.685958 (E_RNA) where: Base-Base interactions energy: -322.685 where: short stacking energy: -145.355 Base-Backbone interact. energy: -0.068 local terms energy: -141.932758 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -21.353 flat angles C4'-P-C4' energy: -30.636 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: -45.601 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: 31 Temperature: 1.100000 Total energy: -453.075619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.075619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.144803 (E_RNA) where: Base-Base interactions energy: -312.942 where: short stacking energy: -143.817 Base-Backbone interact. energy: 1.362 local terms energy: -141.565164 where: bonds (distance) C4'-P energy: -24.982 bonds (distance) P-C4' energy: -21.856 flat angles C4'-P-C4' energy: -30.244 flat angles P-C4'-P energy: -21.556 tors. eta vs tors. theta energy: -42.927 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: 31 Temperature: 1.150000 Total energy: -366.369627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.369627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.433485 (E_RNA) where: Base-Base interactions energy: -246.969 where: short stacking energy: -117.598 Base-Backbone interact. energy: -0.559 local terms energy: -118.905938 where: bonds (distance) C4'-P energy: -22.370 bonds (distance) P-C4' energy: -20.490 flat angles C4'-P-C4' energy: -29.203 flat angles P-C4'-P energy: -18.812 tors. eta vs tors. theta energy: -28.031 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: 3 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -427.016472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.016472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.260456 (E_RNA) where: Base-Base interactions energy: -296.297 where: short stacking energy: -133.308 Base-Backbone interact. energy: -1.261 local terms energy: -129.702442 where: bonds (distance) C4'-P energy: -24.700 bonds (distance) P-C4' energy: -21.800 flat angles C4'-P-C4' energy: -29.145 flat angles P-C4'-P energy: -14.837 tors. eta vs tors. theta energy: -39.219 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -301.934871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.934871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.994417 (E_RNA) where: Base-Base interactions energy: -188.258 where: short stacking energy: -89.962 Base-Backbone interact. energy: -0.049 local terms energy: -113.687645 where: bonds (distance) C4'-P energy: -26.457 bonds (distance) P-C4' energy: -25.073 flat angles C4'-P-C4' energy: -28.218 flat angles P-C4'-P energy: -17.434 tors. eta vs tors. theta energy: -16.506 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: 31 Temperature: 1.300000 Total energy: -287.107794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.107794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.132202 (E_RNA) where: Base-Base interactions energy: -188.559 where: short stacking energy: -88.064 Base-Backbone interact. energy: -0.411 local terms energy: -98.161694 where: bonds (distance) C4'-P energy: -23.135 bonds (distance) P-C4' energy: -26.558 flat angles C4'-P-C4' energy: -18.360 flat angles P-C4'-P energy: -14.297 tors. eta vs tors. theta energy: -15.811 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: 31 Temperature: 1.350000 Total energy: -280.585186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.585186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.644250 (E_RNA) where: Base-Base interactions energy: -178.046 where: short stacking energy: -82.392 Base-Backbone interact. energy: -0.217 local terms energy: -102.381331 where: bonds (distance) C4'-P energy: -14.750 bonds (distance) P-C4' energy: -24.760 flat angles C4'-P-C4' energy: -25.386 flat angles P-C4'-P energy: -18.123 tors. eta vs tors. theta energy: -19.363 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -490.114178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.114178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.166748 (E_RNA) where: Base-Base interactions energy: -331.393 where: short stacking energy: -157.207 Base-Backbone interact. energy: -0.048 local terms energy: -158.725643 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -28.386 flat angles C4'-P-C4' energy: -31.523 flat angles P-C4'-P energy: -24.478 tors. eta vs tors. theta energy: -49.272 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -483.950375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.950375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.058136 (E_RNA) where: Base-Base interactions energy: -332.171 where: short stacking energy: -147.137 Base-Backbone interact. energy: -0.110 local terms energy: -151.776890 where: bonds (distance) C4'-P energy: -27.331 bonds (distance) P-C4' energy: -28.996 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -20.339 tors. eta vs tors. theta energy: -45.655 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -470.576719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.576719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.624058 (E_RNA) where: Base-Base interactions energy: -318.539 where: short stacking energy: -146.847 Base-Backbone interact. energy: -0.304 local terms energy: -151.780619 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -27.764 flat angles C4'-P-C4' energy: -29.955 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -44.612 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: 5 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -452.711047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.711047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.886286 (E_RNA) where: Base-Base interactions energy: -302.448 where: short stacking energy: -140.777 Base-Backbone interact. energy: -0.040 local terms energy: -150.399017 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -25.887 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -24.598 tors. eta vs tors. theta energy: -43.259 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: 32 Temperature: 1.100000 Total energy: -413.896130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.896130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.060176 (E_RNA) where: Base-Base interactions energy: -277.499 where: short stacking energy: -132.849 Base-Backbone interact. energy: 1.363 local terms energy: -137.923404 where: bonds (distance) C4'-P energy: -25.604 bonds (distance) P-C4' energy: -25.217 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -18.208 tors. eta vs tors. theta energy: -39.065 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: 7 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -375.836129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.836129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.883680 (E_RNA) where: Base-Base interactions energy: -253.584 where: short stacking energy: -120.852 Base-Backbone interact. energy: -0.003 local terms energy: -122.296912 where: bonds (distance) C4'-P energy: -27.773 bonds (distance) P-C4' energy: -16.266 flat angles C4'-P-C4' energy: -22.842 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -34.128 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -433.069633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.069633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.257076 (E_RNA) where: Base-Base interactions energy: -299.160 where: short stacking energy: -125.372 Base-Backbone interact. energy: -0.271 local terms energy: -133.826460 where: bonds (distance) C4'-P energy: -20.641 bonds (distance) P-C4' energy: -21.820 flat angles C4'-P-C4' energy: -32.694 flat angles P-C4'-P energy: -20.086 tors. eta vs tors. theta energy: -38.585 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -296.845514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.845514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.014242 (E_RNA) where: Base-Base interactions energy: -188.576 where: short stacking energy: -87.959 Base-Backbone interact. energy: -0.221 local terms energy: -108.216868 where: bonds (distance) C4'-P energy: -17.629 bonds (distance) P-C4' energy: -24.901 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -18.448 tors. eta vs tors. theta energy: -16.547 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -308.509950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.509950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.641532 (E_RNA) where: Base-Base interactions energy: -210.371 where: short stacking energy: -92.939 Base-Backbone interact. energy: -0.488 local terms energy: -97.781700 where: bonds (distance) C4'-P energy: -15.348 bonds (distance) P-C4' energy: -16.042 flat angles C4'-P-C4' energy: -23.099 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -19.925 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -283.207527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.207527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.448258 (E_RNA) where: Base-Base interactions energy: -172.798 where: short stacking energy: -76.905 Base-Backbone interact. energy: -0.089 local terms energy: -110.561218 where: bonds (distance) C4'-P energy: -26.726 bonds (distance) P-C4' energy: -23.508 flat angles C4'-P-C4' energy: -26.634 flat angles P-C4'-P energy: -16.849 tors. eta vs tors. theta energy: -16.843 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: 8 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -497.890951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.890951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.942285 (E_RNA) where: Base-Base interactions energy: -337.308 where: short stacking energy: -157.831 Base-Backbone interact. energy: -0.282 local terms energy: -160.352737 where: bonds (distance) C4'-P energy: -26.126 bonds (distance) P-C4' energy: -26.476 flat angles C4'-P-C4' energy: -34.514 flat angles P-C4'-P energy: -23.974 tors. eta vs tors. theta energy: -49.263 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: 2 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -481.262663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.262663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.271662 (E_RNA) where: Base-Base interactions energy: -332.664 where: short stacking energy: -153.631 Base-Backbone interact. energy: -0.414 local terms energy: -148.193862 where: bonds (distance) C4'-P energy: -27.037 bonds (distance) P-C4' energy: -26.006 flat angles C4'-P-C4' energy: -27.086 flat angles P-C4'-P energy: -21.079 tors. eta vs tors. theta energy: -46.986 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -471.391134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.391134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.419374 (E_RNA) where: Base-Base interactions energy: -320.596 where: short stacking energy: -153.341 Base-Backbone interact. energy: -0.122 local terms energy: -150.701347 where: bonds (distance) C4'-P energy: -28.731 bonds (distance) P-C4' energy: -29.373 flat angles C4'-P-C4' energy: -27.984 flat angles P-C4'-P energy: -19.461 tors. eta vs tors. theta energy: -45.153 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -452.443620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.443620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.489899 (E_RNA) where: Base-Base interactions energy: -309.490 where: short stacking energy: -139.934 Base-Backbone interact. energy: -0.068 local terms energy: -142.931333 where: bonds (distance) C4'-P energy: -23.889 bonds (distance) P-C4' energy: -26.438 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -22.643 tors. eta vs tors. theta energy: -37.669 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: 33 Temperature: 1.100000 Total energy: -422.576136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.576136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.872721 (E_RNA) where: Base-Base interactions energy: -285.859 where: short stacking energy: -134.452 Base-Backbone interact. energy: -0.555 local terms energy: -136.458251 where: bonds (distance) C4'-P energy: -23.480 bonds (distance) P-C4' energy: -27.021 flat angles C4'-P-C4' energy: -25.099 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: -38.590 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -442.984031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.984031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.061303 (E_RNA) where: Base-Base interactions energy: -302.649 where: short stacking energy: -142.642 Base-Backbone interact. energy: -0.212 local terms energy: -140.199933 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -21.057 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -19.299 tors. eta vs tors. theta energy: -44.328 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -345.708240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.708240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.779627 (E_RNA) where: Base-Base interactions energy: -224.985 where: short stacking energy: -93.797 Base-Backbone interact. energy: -0.854 local terms energy: -119.940610 where: bonds (distance) C4'-P energy: -28.086 bonds (distance) P-C4' energy: -15.047 flat angles C4'-P-C4' energy: -25.589 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: -31.430 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: 9 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -334.556151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.556151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.055672 (E_RNA) where: Base-Base interactions energy: -213.284 where: short stacking energy: -106.588 Base-Backbone interact. energy: -0.438 local terms energy: -121.333944 where: bonds (distance) C4'-P energy: -27.552 bonds (distance) P-C4' energy: -24.359 flat angles C4'-P-C4' energy: -25.553 flat angles P-C4'-P energy: -18.892 tors. eta vs tors. theta energy: -24.977 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: 9, replica: 1 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -293.060416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.060416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.116283 (E_RNA) where: Base-Base interactions energy: -190.650 where: short stacking energy: -85.253 Base-Backbone interact. energy: -1.412 local terms energy: -101.053658 where: bonds (distance) C4'-P energy: -21.269 bonds (distance) P-C4' energy: -20.157 flat angles C4'-P-C4' energy: -28.309 flat angles P-C4'-P energy: -17.609 tors. eta vs tors. theta energy: -13.710 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: 10 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -279.543632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.543632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.679848 (E_RNA) where: Base-Base interactions energy: -182.882 where: short stacking energy: -75.922 Base-Backbone interact. energy: -0.781 local terms energy: -96.016840 where: bonds (distance) C4'-P energy: -21.423 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -20.653 flat angles P-C4'-P energy: -18.819 tors. eta vs tors. theta energy: -11.593 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -494.823576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.823576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.872569 (E_RNA) where: Base-Base interactions energy: -334.157 where: short stacking energy: -150.568 Base-Backbone interact. energy: -0.006 local terms energy: -160.709567 where: bonds (distance) C4'-P energy: -33.112 bonds (distance) P-C4' energy: -26.829 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -25.574 tors. eta vs tors. theta energy: -43.872 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: 34 Temperature: 0.950000 Total energy: -483.902986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.902986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.920755 (E_RNA) where: Base-Base interactions energy: -333.106 where: short stacking energy: -145.830 Base-Backbone interact. energy: 0.089 local terms energy: -150.903748 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -24.567 flat angles C4'-P-C4' energy: -33.593 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -44.076 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -481.113388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.113388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.174938 (E_RNA) where: Base-Base interactions energy: -332.362 where: short stacking energy: -149.499 Base-Backbone interact. energy: -0.002 local terms energy: -148.811423 where: bonds (distance) C4'-P energy: -27.976 bonds (distance) P-C4' energy: -26.166 flat angles C4'-P-C4' energy: -27.314 flat angles P-C4'-P energy: -20.147 tors. eta vs tors. theta energy: -47.209 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: 34 Temperature: 1.050000 Total energy: -455.383325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.383325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.442890 (E_RNA) where: Base-Base interactions energy: -312.150 where: short stacking energy: -138.408 Base-Backbone interact. energy: -0.019 local terms energy: -143.273810 where: bonds (distance) C4'-P energy: -20.822 bonds (distance) P-C4' energy: -26.111 flat angles C4'-P-C4' energy: -28.122 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -44.822 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: 34 Temperature: 1.100000 Total energy: -463.511525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.511525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.885182 (E_RNA) where: Base-Base interactions energy: -322.506 where: short stacking energy: -150.363 Base-Backbone interact. energy: -0.195 local terms energy: -141.184730 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -21.550 flat angles C4'-P-C4' energy: -31.636 flat angles P-C4'-P energy: -22.980 tors. eta vs tors. theta energy: -42.524 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: 6, replica: 4 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -407.087755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.087755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.109390 (E_RNA) where: Base-Base interactions energy: -268.245 where: short stacking energy: -126.307 Base-Backbone interact. energy: -0.780 local terms energy: -138.084564 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -28.720 flat angles C4'-P-C4' energy: -28.827 flat angles P-C4'-P energy: -15.803 tors. eta vs tors. theta energy: -36.643 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: 9 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -352.301871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.301871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.564675 (E_RNA) where: Base-Base interactions energy: -231.256 where: short stacking energy: -112.057 Base-Backbone interact. energy: -0.052 local terms energy: -121.257184 where: bonds (distance) C4'-P energy: -21.251 bonds (distance) P-C4' energy: -27.539 flat angles C4'-P-C4' energy: -24.796 flat angles P-C4'-P energy: -19.890 tors. eta vs tors. theta energy: -27.781 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: 8, replica: 7 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -366.963878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.963878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.041165 (E_RNA) where: Base-Base interactions energy: -255.396 where: short stacking energy: -110.751 Base-Backbone interact. energy: -0.182 local terms energy: -111.462864 where: bonds (distance) C4'-P energy: -17.804 bonds (distance) P-C4' energy: -25.142 flat angles C4'-P-C4' energy: -27.611 flat angles P-C4'-P energy: -14.514 tors. eta vs tors. theta energy: -26.392 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -297.795008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.795008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.846741 (E_RNA) where: Base-Base interactions energy: -197.386 where: short stacking energy: -92.018 Base-Backbone interact. energy: -1.437 local terms energy: -99.023750 where: bonds (distance) C4'-P energy: -14.900 bonds (distance) P-C4' energy: -23.741 flat angles C4'-P-C4' energy: -25.180 flat angles P-C4'-P energy: -14.030 tors. eta vs tors. theta energy: -21.173 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -289.807884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.807884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.837820 (E_RNA) where: Base-Base interactions energy: -197.307 where: short stacking energy: -92.715 Base-Backbone interact. energy: -0.567 local terms energy: -91.963756 where: bonds (distance) C4'-P energy: -22.653 bonds (distance) P-C4' energy: -20.871 flat angles C4'-P-C4' energy: -18.115 flat angles P-C4'-P energy: -11.772 tors. eta vs tors. theta energy: -18.553 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: 8 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -491.744553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.744553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.790978 (E_RNA) where: Base-Base interactions energy: -333.428 where: short stacking energy: -154.143 Base-Backbone interact. energy: -0.007 local terms energy: -158.356133 where: bonds (distance) C4'-P energy: -26.838 bonds (distance) P-C4' energy: -30.985 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -46.340 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -483.366369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.366369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.390386 (E_RNA) where: Base-Base interactions energy: -325.372 where: short stacking energy: -149.500 Base-Backbone interact. energy: -0.020 local terms energy: -157.998752 where: bonds (distance) C4'-P energy: -30.976 bonds (distance) P-C4' energy: -28.784 flat angles C4'-P-C4' energy: -28.849 flat angles P-C4'-P energy: -26.369 tors. eta vs tors. theta energy: -43.021 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -478.819946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.819946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.877075 (E_RNA) where: Base-Base interactions energy: -333.462 where: short stacking energy: -156.333 Base-Backbone interact. energy: -0.327 local terms energy: -145.087931 where: bonds (distance) C4'-P energy: -21.953 bonds (distance) P-C4' energy: -27.967 flat angles C4'-P-C4' energy: -32.142 flat angles P-C4'-P energy: -18.722 tors. eta vs tors. theta energy: -44.304 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: 5 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -470.371753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.371753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.371753 (E_RNA) where: Base-Base interactions energy: -326.392 where: short stacking energy: -157.943 Base-Backbone interact. energy: 0.160 local terms energy: -144.140175 where: bonds (distance) C4'-P energy: -19.574 bonds (distance) P-C4' energy: -24.765 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: -47.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -463.680331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.680331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.726517 (E_RNA) where: Base-Base interactions energy: -317.849 where: short stacking energy: -143.417 Base-Backbone interact. energy: -0.658 local terms energy: -145.218734 where: bonds (distance) C4'-P energy: -23.936 bonds (distance) P-C4' energy: -25.482 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -23.687 tors. eta vs tors. theta energy: -40.558 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: 35 Temperature: 1.150000 Total energy: -385.820772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.820772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.865403 (E_RNA) where: Base-Base interactions energy: -254.706 where: short stacking energy: -111.085 Base-Backbone interact. energy: -0.504 local terms energy: -130.655694 where: bonds (distance) C4'-P energy: -23.210 bonds (distance) P-C4' energy: -28.658 flat angles C4'-P-C4' energy: -27.992 flat angles P-C4'-P energy: -21.726 tors. eta vs tors. theta energy: -29.069 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -357.789154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.789154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.908331 (E_RNA) where: Base-Base interactions energy: -241.202 where: short stacking energy: -108.760 Base-Backbone interact. energy: -0.231 local terms energy: -116.475229 where: bonds (distance) C4'-P energy: -24.581 bonds (distance) P-C4' energy: -29.595 flat angles C4'-P-C4' energy: -15.888 flat angles P-C4'-P energy: -19.260 tors. eta vs tors. theta energy: -27.152 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -315.251318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.251318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.303692 (E_RNA) where: Base-Base interactions energy: -210.108 where: short stacking energy: -98.854 Base-Backbone interact. energy: -0.106 local terms energy: -105.090075 where: bonds (distance) C4'-P energy: -23.115 bonds (distance) P-C4' energy: -21.223 flat angles C4'-P-C4' energy: -20.017 flat angles P-C4'-P energy: -19.323 tors. eta vs tors. theta energy: -21.412 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -301.075345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.075345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.098048 (E_RNA) where: Base-Base interactions energy: -190.147 where: short stacking energy: -91.603 Base-Backbone interact. energy: -0.420 local terms energy: -110.531312 where: bonds (distance) C4'-P energy: -22.051 bonds (distance) P-C4' energy: -26.183 flat angles C4'-P-C4' energy: -27.621 flat angles P-C4'-P energy: -16.586 tors. eta vs tors. theta energy: -18.090 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: 35 Temperature: 1.350000 Total energy: -278.882448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.882448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.128946 (E_RNA) where: Base-Base interactions energy: -175.607 where: short stacking energy: -78.628 Base-Backbone interact. energy: -0.840 local terms energy: -102.681527 where: bonds (distance) C4'-P energy: -22.170 bonds (distance) P-C4' energy: -28.120 flat angles C4'-P-C4' energy: -20.294 flat angles P-C4'-P energy: -13.953 tors. eta vs tors. theta energy: -18.144 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -478.204337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.204337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.243376 (E_RNA) where: Base-Base interactions energy: -334.146 where: short stacking energy: -150.074 Base-Backbone interact. energy: -0.024 local terms energy: -144.073355 where: bonds (distance) C4'-P energy: -20.640 bonds (distance) P-C4' energy: -27.779 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -41.761 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -487.765980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.765980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.803967 (E_RNA) where: Base-Base interactions energy: -334.177 where: short stacking energy: -146.320 Base-Backbone interact. energy: -0.733 local terms energy: -152.894125 where: bonds (distance) C4'-P energy: -27.405 bonds (distance) P-C4' energy: -30.379 flat angles C4'-P-C4' energy: -31.551 flat angles P-C4'-P energy: -19.797 tors. eta vs tors. theta energy: -43.761 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: 36 Temperature: 1.000000 Total energy: -470.757878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.757878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.773188 (E_RNA) where: Base-Base interactions energy: -323.779 where: short stacking energy: -156.409 Base-Backbone interact. energy: -0.045 local terms energy: -146.948642 where: bonds (distance) C4'-P energy: -28.678 bonds (distance) P-C4' energy: -24.704 flat angles C4'-P-C4' energy: -30.162 flat angles P-C4'-P energy: -20.251 tors. eta vs tors. theta energy: -43.153 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -469.371625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.371625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.638641 (E_RNA) where: Base-Base interactions energy: -326.804 where: short stacking energy: -142.932 Base-Backbone interact. energy: -1.722 local terms energy: -141.112992 where: bonds (distance) C4'-P energy: -21.485 bonds (distance) P-C4' energy: -28.409 flat angles C4'-P-C4' energy: -28.835 flat angles P-C4'-P energy: -18.256 tors. eta vs tors. theta energy: -44.127 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -462.076089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.076089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.160800 (E_RNA) where: Base-Base interactions energy: -324.867 where: short stacking energy: -150.069 Base-Backbone interact. energy: 0.641 local terms energy: -137.934094 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -20.962 flat angles C4'-P-C4' energy: -27.053 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -45.141 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: 36 Temperature: 1.150000 Total energy: -368.857237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.857237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.943398 (E_RNA) where: Base-Base interactions energy: -257.145 where: short stacking energy: -113.944 Base-Backbone interact. energy: -0.348 local terms energy: -111.449729 where: bonds (distance) C4'-P energy: -26.312 bonds (distance) P-C4' energy: -10.452 flat angles C4'-P-C4' energy: -32.078 flat angles P-C4'-P energy: -15.657 tors. eta vs tors. theta energy: -26.951 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -346.202140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.202140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.208239 (E_RNA) where: Base-Base interactions energy: -226.899 where: short stacking energy: -97.605 Base-Backbone interact. energy: -0.415 local terms energy: -118.894702 where: bonds (distance) C4'-P energy: -26.547 bonds (distance) P-C4' energy: -21.403 flat angles C4'-P-C4' energy: -27.244 flat angles P-C4'-P energy: -17.391 tors. eta vs tors. theta energy: -26.310 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: 36 Temperature: 1.250000 Total energy: -382.871001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.871001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.900911 (E_RNA) where: Base-Base interactions energy: -256.487 where: short stacking energy: -108.685 Base-Backbone interact. energy: -0.250 local terms energy: -126.163885 where: bonds (distance) C4'-P energy: -21.676 bonds (distance) P-C4' energy: -23.119 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -29.818 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -273.289375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.289375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.351947 (E_RNA) where: Base-Base interactions energy: -178.832 where: short stacking energy: -82.605 Base-Backbone interact. energy: -0.191 local terms energy: -94.328641 where: bonds (distance) C4'-P energy: -19.950 bonds (distance) P-C4' energy: -27.311 flat angles C4'-P-C4' energy: -20.903 flat angles P-C4'-P energy: -14.559 tors. eta vs tors. theta energy: -11.606 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: 10 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -277.036585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.036585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.296708 (E_RNA) where: Base-Base interactions energy: -162.383 where: short stacking energy: -72.527 Base-Backbone interact. energy: -0.490 local terms energy: -114.423942 where: bonds (distance) C4'-P energy: -26.915 bonds (distance) P-C4' energy: -24.296 flat angles C4'-P-C4' energy: -27.225 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -11.769 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: 1, replica: 6 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -490.761371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.761371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.771349 (E_RNA) where: Base-Base interactions energy: -339.576 where: short stacking energy: -151.633 Base-Backbone interact. energy: -0.275 local terms energy: -150.920060 where: bonds (distance) C4'-P energy: -24.506 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -43.887 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -491.817545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.817545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.841829 (E_RNA) where: Base-Base interactions energy: -330.352 where: short stacking energy: -151.764 Base-Backbone interact. energy: -0.003 local terms energy: -161.486217 where: bonds (distance) C4'-P energy: -29.819 bonds (distance) P-C4' energy: -29.677 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -45.743 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -469.500220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.500220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.592311 (E_RNA) where: Base-Base interactions energy: -317.307 where: short stacking energy: -148.336 Base-Backbone interact. energy: 0.160 local terms energy: -152.445727 where: bonds (distance) C4'-P energy: -25.558 bonds (distance) P-C4' energy: -31.514 flat angles C4'-P-C4' energy: -31.299 flat angles P-C4'-P energy: -20.155 tors. eta vs tors. theta energy: -43.919 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: 2 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -462.347478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.347478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.387917 (E_RNA) where: Base-Base interactions energy: -323.201 where: short stacking energy: -147.913 Base-Backbone interact. energy: 0.001 local terms energy: -139.187930 where: bonds (distance) C4'-P energy: -25.592 bonds (distance) P-C4' energy: -22.318 flat angles C4'-P-C4' energy: -27.687 flat angles P-C4'-P energy: -19.907 tors. eta vs tors. theta energy: -43.685 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: 37 Temperature: 1.100000 Total energy: -461.325778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.325778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.416491 (E_RNA) where: Base-Base interactions energy: -312.557 where: short stacking energy: -146.199 Base-Backbone interact. energy: -0.550 local terms energy: -148.309211 where: bonds (distance) C4'-P energy: -24.203 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -30.056 flat angles P-C4'-P energy: -24.047 tors. eta vs tors. theta energy: -44.764 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: 4 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -352.771472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.771472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.771472 (E_RNA) where: Base-Base interactions energy: -235.656 where: short stacking energy: -104.637 Base-Backbone interact. energy: -0.389 local terms energy: -116.727049 where: bonds (distance) C4'-P energy: -22.805 bonds (distance) P-C4' energy: -24.605 flat angles C4'-P-C4' energy: -29.498 flat angles P-C4'-P energy: -14.587 tors. eta vs tors. theta energy: -25.232 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: 7, replica: 7 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -379.281362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.281362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.318951 (E_RNA) where: Base-Base interactions energy: -256.308 where: short stacking energy: -113.883 Base-Backbone interact. energy: -0.260 local terms energy: -122.750860 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -24.636 flat angles C4'-P-C4' energy: -31.608 flat angles P-C4'-P energy: -10.813 tors. eta vs tors. theta energy: -30.792 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: 9 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -383.349544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.349544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.377436 (E_RNA) where: Base-Base interactions energy: -266.230 where: short stacking energy: -116.654 Base-Backbone interact. energy: -0.120 local terms energy: -117.027283 where: bonds (distance) C4'-P energy: -15.570 bonds (distance) P-C4' energy: -24.863 flat angles C4'-P-C4' energy: -25.460 flat angles P-C4'-P energy: -12.560 tors. eta vs tors. theta energy: -38.573 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: 1 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -296.202681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.202681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.366343 (E_RNA) where: Base-Base interactions energy: -178.392 where: short stacking energy: -87.019 Base-Backbone interact. energy: -0.253 local terms energy: -117.721310 where: bonds (distance) C4'-P energy: -24.096 bonds (distance) P-C4' energy: -23.548 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -18.822 tors. eta vs tors. theta energy: -20.096 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -279.920735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.920735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.019389 (E_RNA) where: Base-Base interactions energy: -180.513 where: short stacking energy: -83.133 Base-Backbone interact. energy: 0.383 local terms energy: -99.889076 where: bonds (distance) C4'-P energy: -24.515 bonds (distance) P-C4' energy: -24.871 flat angles C4'-P-C4' energy: -20.122 flat angles P-C4'-P energy: -14.225 tors. eta vs tors. theta energy: -16.156 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: 6 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -484.249890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.249890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.275756 (E_RNA) where: Base-Base interactions energy: -333.564 where: short stacking energy: -151.157 Base-Backbone interact. energy: -0.059 local terms energy: -150.652960 where: bonds (distance) C4'-P energy: -28.717 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -32.088 flat angles P-C4'-P energy: -17.690 tors. eta vs tors. theta energy: -43.907 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: 38 Temperature: 0.950000 Total energy: -486.647746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.647746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.886865 (E_RNA) where: Base-Base interactions energy: -333.902 where: short stacking energy: -152.843 Base-Backbone interact. energy: -0.253 local terms energy: -152.732207 where: bonds (distance) C4'-P energy: -32.409 bonds (distance) P-C4' energy: -27.261 flat angles C4'-P-C4' energy: -30.090 flat angles P-C4'-P energy: -17.673 tors. eta vs tors. theta energy: -45.298 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -482.887839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.887839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.924666 (E_RNA) where: Base-Base interactions energy: -329.889 where: short stacking energy: -157.051 Base-Backbone interact. energy: -0.656 local terms energy: -152.379646 where: bonds (distance) C4'-P energy: -28.286 bonds (distance) P-C4' energy: -24.586 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -24.105 tors. eta vs tors. theta energy: -44.286 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -478.897119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.897119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.947823 (E_RNA) where: Base-Base interactions energy: -324.687 where: short stacking energy: -149.702 Base-Backbone interact. energy: -0.163 local terms energy: -154.097955 where: bonds (distance) C4'-P energy: -30.062 bonds (distance) P-C4' energy: -26.491 flat angles C4'-P-C4' energy: -30.319 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -45.791 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: 5, replica: 3 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -430.526402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.526402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.543804 (E_RNA) where: Base-Base interactions energy: -285.716 where: short stacking energy: -136.002 Base-Backbone interact. energy: -0.720 local terms energy: -144.108094 where: bonds (distance) C4'-P energy: -21.969 bonds (distance) P-C4' energy: -26.279 flat angles C4'-P-C4' energy: -30.238 flat angles P-C4'-P energy: -23.687 tors. eta vs tors. theta energy: -41.936 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: 4 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -352.400777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.400777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.428103 (E_RNA) where: Base-Base interactions energy: -232.850 where: short stacking energy: -106.237 Base-Backbone interact. energy: -0.606 local terms energy: -118.972501 where: bonds (distance) C4'-P energy: -20.668 bonds (distance) P-C4' energy: -21.470 flat angles C4'-P-C4' energy: -29.133 flat angles P-C4'-P energy: -18.571 tors. eta vs tors. theta energy: -29.131 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -387.999454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.999454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.134263 (E_RNA) where: Base-Base interactions energy: -255.092 where: short stacking energy: -110.448 Base-Backbone interact. energy: -0.021 local terms energy: -133.021683 where: bonds (distance) C4'-P energy: -23.509 bonds (distance) P-C4' energy: -24.535 flat angles C4'-P-C4' energy: -29.356 flat angles P-C4'-P energy: -21.513 tors. eta vs tors. theta energy: -34.108 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: 7 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -365.061815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.061815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.358878 (E_RNA) where: Base-Base interactions energy: -237.350 where: short stacking energy: -105.809 Base-Backbone interact. energy: -0.113 local terms energy: -127.896131 where: bonds (distance) C4'-P energy: -26.035 bonds (distance) P-C4' energy: -23.607 flat angles C4'-P-C4' energy: -28.215 flat angles P-C4'-P energy: -24.071 tors. eta vs tors. theta energy: -25.968 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -283.847951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.847951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.940573 (E_RNA) where: Base-Base interactions energy: -190.889 where: short stacking energy: -95.209 Base-Backbone interact. energy: -0.253 local terms energy: -92.799136 where: bonds (distance) C4'-P energy: -20.165 bonds (distance) P-C4' energy: -19.593 flat angles C4'-P-C4' energy: -25.901 flat angles P-C4'-P energy: -15.581 tors. eta vs tors. theta energy: -11.559 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -294.698386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.698386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.778275 (E_RNA) where: Base-Base interactions energy: -194.612 where: short stacking energy: -82.139 Base-Backbone interact. energy: 0.076 local terms energy: -100.241638 where: bonds (distance) C4'-P energy: -22.734 bonds (distance) P-C4' energy: -25.726 flat angles C4'-P-C4' energy: -14.266 flat angles P-C4'-P energy: -16.880 tors. eta vs tors. theta energy: -20.635 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -487.469189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.469189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.664527 (E_RNA) where: Base-Base interactions energy: -338.868 where: short stacking energy: -151.185 Base-Backbone interact. energy: -0.106 local terms energy: -148.690537 where: bonds (distance) C4'-P energy: -27.912 bonds (distance) P-C4' energy: -24.934 flat angles C4'-P-C4' energy: -32.322 flat angles P-C4'-P energy: -18.680 tors. eta vs tors. theta energy: -44.843 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: 8 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -486.840894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.840894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.007283 (E_RNA) where: Base-Base interactions energy: -326.750 where: short stacking energy: -157.957 Base-Backbone interact. energy: -0.400 local terms energy: -159.857371 where: bonds (distance) C4'-P energy: -29.025 bonds (distance) P-C4' energy: -26.488 flat angles C4'-P-C4' energy: -34.448 flat angles P-C4'-P energy: -23.199 tors. eta vs tors. theta energy: -46.698 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: 2 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -465.784849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.784849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.859095 (E_RNA) where: Base-Base interactions energy: -325.654 where: short stacking energy: -151.353 Base-Backbone interact. energy: -0.091 local terms energy: -140.114119 where: bonds (distance) C4'-P energy: -20.196 bonds (distance) P-C4' energy: -25.862 flat angles C4'-P-C4' energy: -30.533 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -41.793 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: 3 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -450.010473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.010473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.042341 (E_RNA) where: Base-Base interactions energy: -305.541 where: short stacking energy: -136.323 Base-Backbone interact. energy: -0.162 local terms energy: -144.339235 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -29.352 flat angles C4'-P-C4' energy: -28.007 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: -37.009 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: 39 Temperature: 1.100000 Total energy: -463.397283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.397283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.467146 (E_RNA) where: Base-Base interactions energy: -318.843 where: short stacking energy: -144.095 Base-Backbone interact. energy: -0.133 local terms energy: -144.491559 where: bonds (distance) C4'-P energy: -27.876 bonds (distance) P-C4' energy: -29.138 flat angles C4'-P-C4' energy: -29.621 flat angles P-C4'-P energy: -18.208 tors. eta vs tors. theta energy: -39.648 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: 9 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -407.340302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.340302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.749548 (E_RNA) where: Base-Base interactions energy: -285.128 where: short stacking energy: -139.499 Base-Backbone interact. energy: -0.020 local terms energy: -122.601587 where: bonds (distance) C4'-P energy: -18.775 bonds (distance) P-C4' energy: -18.601 flat angles C4'-P-C4' energy: -27.015 flat angles P-C4'-P energy: -19.430 tors. eta vs tors. theta energy: -38.781 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -368.630568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.630568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.663020 (E_RNA) where: Base-Base interactions energy: -246.725 where: short stacking energy: -116.386 Base-Backbone interact. energy: 0.032 local terms energy: -121.969406 where: bonds (distance) C4'-P energy: -19.709 bonds (distance) P-C4' energy: -29.678 flat angles C4'-P-C4' energy: -27.100 flat angles P-C4'-P energy: -15.797 tors. eta vs tors. theta energy: -29.686 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: 7 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -360.138983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.138983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.159303 (E_RNA) where: Base-Base interactions energy: -240.221 where: short stacking energy: -106.513 Base-Backbone interact. energy: -0.047 local terms energy: -119.891700 where: bonds (distance) C4'-P energy: -17.169 bonds (distance) P-C4' energy: -28.834 flat angles C4'-P-C4' energy: -31.921 flat angles P-C4'-P energy: -13.516 tors. eta vs tors. theta energy: -28.452 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -303.805242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.805242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.998395 (E_RNA) where: Base-Base interactions energy: -196.916 where: short stacking energy: -82.679 Base-Backbone interact. energy: -0.164 local terms energy: -106.917740 where: bonds (distance) C4'-P energy: -28.539 bonds (distance) P-C4' energy: -17.147 flat angles C4'-P-C4' energy: -29.374 flat angles P-C4'-P energy: -13.368 tors. eta vs tors. theta energy: -18.491 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -297.953895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.953895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.010032 (E_RNA) where: Base-Base interactions energy: -196.827 where: short stacking energy: -83.118 Base-Backbone interact. energy: -0.711 local terms energy: -100.472164 where: bonds (distance) C4'-P energy: -30.482 bonds (distance) P-C4' energy: -25.053 flat angles C4'-P-C4' energy: -21.021 flat angles P-C4'-P energy: -13.336 tors. eta vs tors. theta energy: -10.581 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -493.752147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.752147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.846768 (E_RNA) where: Base-Base interactions energy: -333.896 where: short stacking energy: -161.257 Base-Backbone interact. energy: -1.080 local terms energy: -158.870466 where: bonds (distance) C4'-P energy: -23.791 bonds (distance) P-C4' energy: -32.359 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: -48.244 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -498.286706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.286706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.336254 (E_RNA) where: Base-Base interactions energy: -348.946 where: short stacking energy: -161.280 Base-Backbone interact. energy: -0.172 local terms energy: -149.218810 where: bonds (distance) C4'-P energy: -23.004 bonds (distance) P-C4' energy: -26.042 flat angles C4'-P-C4' energy: -30.762 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -45.759 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: 3 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -466.366202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.366202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.557947 (E_RNA) where: Base-Base interactions energy: -320.179 where: short stacking energy: -149.860 Base-Backbone interact. energy: -0.103 local terms energy: -146.275424 where: bonds (distance) C4'-P energy: -27.359 bonds (distance) P-C4' energy: -25.873 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -17.128 tors. eta vs tors. theta energy: -45.372 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -459.318571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.318571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.336494 (E_RNA) where: Base-Base interactions energy: -309.418 where: short stacking energy: -136.774 Base-Backbone interact. energy: -0.053 local terms energy: -149.865688 where: bonds (distance) C4'-P energy: -29.072 bonds (distance) P-C4' energy: -28.306 flat angles C4'-P-C4' energy: -27.936 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -42.697 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: 5 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -449.710936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.710936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.779240 (E_RNA) where: Base-Base interactions energy: -311.068 where: short stacking energy: -143.679 Base-Backbone interact. energy: -0.750 local terms energy: -137.960644 where: bonds (distance) C4'-P energy: -25.848 bonds (distance) P-C4' energy: -20.851 flat angles C4'-P-C4' energy: -30.114 flat angles P-C4'-P energy: -19.976 tors. eta vs tors. theta energy: -41.172 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -407.024836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.024836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.098268 (E_RNA) where: Base-Base interactions energy: -283.202 where: short stacking energy: -133.195 Base-Backbone interact. energy: -0.916 local terms energy: -122.980464 where: bonds (distance) C4'-P energy: -24.564 bonds (distance) P-C4' energy: -19.620 flat angles C4'-P-C4' energy: -29.117 flat angles P-C4'-P energy: -13.274 tors. eta vs tors. theta energy: -36.406 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -406.698595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.698595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.715165 (E_RNA) where: Base-Base interactions energy: -275.324 where: short stacking energy: -117.452 Base-Backbone interact. energy: -0.078 local terms energy: -131.313213 where: bonds (distance) C4'-P energy: -25.959 bonds (distance) P-C4' energy: -23.134 flat angles C4'-P-C4' energy: -27.848 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -31.727 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: 40 Temperature: 1.250000 Total energy: -350.044558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.044558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.075053 (E_RNA) where: Base-Base interactions energy: -240.495 where: short stacking energy: -100.726 Base-Backbone interact. energy: -0.342 local terms energy: -109.237866 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -17.883 flat angles C4'-P-C4' energy: -25.710 flat angles P-C4'-P energy: -17.159 tors. eta vs tors. theta energy: -26.557 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: 10 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -285.958841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.958841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.068624 (E_RNA) where: Base-Base interactions energy: -188.439 where: short stacking energy: -81.734 Base-Backbone interact. energy: 1.425 local terms energy: -99.053747 where: bonds (distance) C4'-P energy: -21.235 bonds (distance) P-C4' energy: -21.603 flat angles C4'-P-C4' energy: -24.782 flat angles P-C4'-P energy: -17.150 tors. eta vs tors. theta energy: -14.283 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: 1 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -312.099550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.099550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.127638 (E_RNA) where: Base-Base interactions energy: -212.318 where: short stacking energy: -102.589 Base-Backbone interact. energy: -0.041 local terms energy: -99.768497 where: bonds (distance) C4'-P energy: -19.307 bonds (distance) P-C4' energy: -18.762 flat angles C4'-P-C4' energy: -23.768 flat angles P-C4'-P energy: -12.894 tors. eta vs tors. theta energy: -25.037 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: 8 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -486.969428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.969428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.084009 (E_RNA) where: Base-Base interactions energy: -327.922 where: short stacking energy: -156.624 Base-Backbone interact. energy: -0.084 local terms energy: -159.077510 where: bonds (distance) C4'-P energy: -26.068 bonds (distance) P-C4' energy: -30.549 flat angles C4'-P-C4' energy: -32.715 flat angles P-C4'-P energy: -25.037 tors. eta vs tors. theta energy: -44.709 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -480.401769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.401769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.431892 (E_RNA) where: Base-Base interactions energy: -320.028 where: short stacking energy: -151.052 Base-Backbone interact. energy: -0.445 local terms energy: -159.959465 where: bonds (distance) C4'-P energy: -28.556 bonds (distance) P-C4' energy: -28.594 flat angles C4'-P-C4' energy: -34.956 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -48.059 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: 6 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -472.003859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.003859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.057128 (E_RNA) where: Base-Base interactions energy: -330.688 where: short stacking energy: -144.828 Base-Backbone interact. energy: -0.108 local terms energy: -141.260983 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -29.099 flat angles P-C4'-P energy: -20.899 tors. eta vs tors. theta energy: -40.584 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: 5 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -449.405398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.405398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.593317 (E_RNA) where: Base-Base interactions energy: -303.116 where: short stacking energy: -139.642 Base-Backbone interact. energy: -0.580 local terms energy: -145.896383 where: bonds (distance) C4'-P energy: -25.454 bonds (distance) P-C4' energy: -29.123 flat angles C4'-P-C4' energy: -31.409 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -39.048 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: 2 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -458.483193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.483193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.749332 (E_RNA) where: Base-Base interactions energy: -310.147 where: short stacking energy: -146.101 Base-Backbone interact. energy: -0.129 local terms energy: -148.473267 where: bonds (distance) C4'-P energy: -28.261 bonds (distance) P-C4' energy: -25.125 flat angles C4'-P-C4' energy: -31.895 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -44.456 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: 6, replica: 7 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -463.482718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.482718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.576110 (E_RNA) where: Base-Base interactions energy: -314.486 where: short stacking energy: -147.457 Base-Backbone interact. energy: -0.096 local terms energy: -148.993981 where: bonds (distance) C4'-P energy: -23.389 bonds (distance) P-C4' energy: -26.297 flat angles C4'-P-C4' energy: -29.514 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -45.605 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: 41 Temperature: 1.200000 Total energy: -356.524368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.524368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.867772 (E_RNA) where: Base-Base interactions energy: -229.571 where: short stacking energy: -113.636 Base-Backbone interact. energy: -0.099 local terms energy: -127.198023 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -24.374 flat angles C4'-P-C4' energy: -31.190 flat angles P-C4'-P energy: -20.796 tors. eta vs tors. theta energy: -27.531 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: 8, replica: 4 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -348.143235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.143235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.384409 (E_RNA) where: Base-Base interactions energy: -235.050 where: short stacking energy: -99.464 Base-Backbone interact. energy: -0.420 local terms energy: -112.914641 where: bonds (distance) C4'-P energy: -26.623 bonds (distance) P-C4' energy: -19.749 flat angles C4'-P-C4' energy: -25.538 flat angles P-C4'-P energy: -15.638 tors. eta vs tors. theta energy: -25.366 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: 10 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -286.246858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.246858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.525140 (E_RNA) where: Base-Base interactions energy: -175.611 where: short stacking energy: -75.375 Base-Backbone interact. energy: -0.217 local terms energy: -110.697738 where: bonds (distance) C4'-P energy: -24.548 bonds (distance) P-C4' energy: -28.017 flat angles C4'-P-C4' energy: -29.020 flat angles P-C4'-P energy: -15.033 tors. eta vs tors. theta energy: -14.080 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -267.317620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.317620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.408691 (E_RNA) where: Base-Base interactions energy: -173.599 where: short stacking energy: -69.213 Base-Backbone interact. energy: -0.296 local terms energy: -93.513917 where: bonds (distance) C4'-P energy: -20.903 bonds (distance) P-C4' energy: -26.234 flat angles C4'-P-C4' energy: -20.999 flat angles P-C4'-P energy: -16.928 tors. eta vs tors. theta energy: -8.450 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -493.896674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.896674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.036129 (E_RNA) where: Base-Base interactions energy: -344.420 where: short stacking energy: -158.204 Base-Backbone interact. energy: -0.002 local terms energy: -149.614288 where: bonds (distance) C4'-P energy: -31.072 bonds (distance) P-C4' energy: -27.433 flat angles C4'-P-C4' energy: -28.257 flat angles P-C4'-P energy: -19.552 tors. eta vs tors. theta energy: -43.300 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: 8 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -483.459556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.459556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.459556 (E_RNA) where: Base-Base interactions energy: -325.987 where: short stacking energy: -152.696 Base-Backbone interact. energy: -0.005 local terms energy: -157.467867 where: bonds (distance) C4'-P energy: -28.734 bonds (distance) P-C4' energy: -32.152 flat angles C4'-P-C4' energy: -32.350 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -42.237 Dist. restrs. and SS energy: -0.000 (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: 42 Temperature: 1.000000 Total energy: -483.168175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.168175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.168175 (E_RNA) where: Base-Base interactions energy: -326.230 where: short stacking energy: -152.636 Base-Backbone interact. energy: -1.321 local terms energy: -155.617376 where: bonds (distance) C4'-P energy: -30.332 bonds (distance) P-C4' energy: -27.662 flat angles C4'-P-C4' energy: -34.173 flat angles P-C4'-P energy: -19.985 tors. eta vs tors. theta energy: -43.465 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -471.172963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.172963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.224403 (E_RNA) where: Base-Base interactions energy: -326.881 where: short stacking energy: -149.305 Base-Backbone interact. energy: -0.002 local terms energy: -144.342265 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -26.326 flat angles C4'-P-C4' energy: -31.742 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: -44.692 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: 42 Temperature: 1.100000 Total energy: -424.645506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.645506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.918716 (E_RNA) where: Base-Base interactions energy: -295.485 where: short stacking energy: -140.786 Base-Backbone interact. energy: -0.582 local terms energy: -128.852381 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -21.136 flat angles C4'-P-C4' energy: -28.358 flat angles P-C4'-P energy: -17.800 tors. eta vs tors. theta energy: -39.534 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -448.140322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.140322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.234852 (E_RNA) where: Base-Base interactions energy: -305.142 where: short stacking energy: -140.877 Base-Backbone interact. energy: -0.062 local terms energy: -143.030722 where: bonds (distance) C4'-P energy: -25.290 bonds (distance) P-C4' energy: -26.965 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -18.737 tors. eta vs tors. theta energy: -40.968 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: 4 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -406.025819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.025819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.047681 (E_RNA) where: Base-Base interactions energy: -273.605 where: short stacking energy: -121.347 Base-Backbone interact. energy: -0.031 local terms energy: -132.412170 where: bonds (distance) C4'-P energy: -20.853 bonds (distance) P-C4' energy: -29.519 flat angles C4'-P-C4' energy: -26.431 flat angles P-C4'-P energy: -18.016 tors. eta vs tors. theta energy: -37.593 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: 42 Temperature: 1.250000 Total energy: -332.274526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.274526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.393948 (E_RNA) where: Base-Base interactions energy: -224.914 where: short stacking energy: -96.974 Base-Backbone interact. energy: -0.403 local terms energy: -107.076412 where: bonds (distance) C4'-P energy: -18.384 bonds (distance) P-C4' energy: -22.342 flat angles C4'-P-C4' energy: -25.057 flat angles P-C4'-P energy: -15.225 tors. eta vs tors. theta energy: -26.068 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -293.617043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.617043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.794482 (E_RNA) where: Base-Base interactions energy: -181.757 where: short stacking energy: -86.929 Base-Backbone interact. energy: -0.052 local terms energy: -111.985658 where: bonds (distance) C4'-P energy: -24.170 bonds (distance) P-C4' energy: -29.027 flat angles C4'-P-C4' energy: -26.976 flat angles P-C4'-P energy: -10.907 tors. eta vs tors. theta energy: -20.905 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -294.871286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.871286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.909798 (E_RNA) where: Base-Base interactions energy: -188.747 where: short stacking energy: -77.960 Base-Backbone interact. energy: -0.048 local terms energy: -106.114004 where: bonds (distance) C4'-P energy: -24.374 bonds (distance) P-C4' energy: -26.937 flat angles C4'-P-C4' energy: -25.763 flat angles P-C4'-P energy: -11.859 tors. eta vs tors. theta energy: -17.180 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: 43 Temperature: 0.900000 Total energy: -485.927163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.927163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.927163 (E_RNA) where: Base-Base interactions energy: -328.176 where: short stacking energy: -155.269 Base-Backbone interact. energy: -0.008 local terms energy: -157.742494 where: bonds (distance) C4'-P energy: -29.958 bonds (distance) P-C4' energy: -28.552 flat angles C4'-P-C4' energy: -30.722 flat angles P-C4'-P energy: -20.314 tors. eta vs tors. theta energy: -48.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -485.753867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.753867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.791127 (E_RNA) where: Base-Base interactions energy: -325.198 where: short stacking energy: -151.411 Base-Backbone interact. energy: -0.025 local terms energy: -160.567865 where: bonds (distance) C4'-P energy: -29.619 bonds (distance) P-C4' energy: -30.749 flat angles C4'-P-C4' energy: -31.144 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -46.417 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: 43 Temperature: 1.000000 Total energy: -487.412804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.412804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.413253 (E_RNA) where: Base-Base interactions energy: -331.665 where: short stacking energy: -153.058 Base-Backbone interact. energy: -0.129 local terms energy: -155.619443 where: bonds (distance) C4'-P energy: -31.698 bonds (distance) P-C4' energy: -22.943 flat angles C4'-P-C4' energy: -31.564 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -46.425 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: 4, replica: 5 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -472.623203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.623203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.774951 (E_RNA) where: Base-Base interactions energy: -327.402 where: short stacking energy: -161.376 Base-Backbone interact. energy: -0.160 local terms energy: -145.212944 where: bonds (distance) C4'-P energy: -23.823 bonds (distance) P-C4' energy: -27.846 flat angles C4'-P-C4' energy: -27.498 flat angles P-C4'-P energy: -19.473 tors. eta vs tors. theta energy: -46.573 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -407.335324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.335324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.335324 (E_RNA) where: Base-Base interactions energy: -283.643 where: short stacking energy: -135.814 Base-Backbone interact. energy: -0.043 local terms energy: -123.648389 where: bonds (distance) C4'-P energy: -21.640 bonds (distance) P-C4' energy: -22.909 flat angles C4'-P-C4' energy: -22.835 flat angles P-C4'-P energy: -20.595 tors. eta vs tors. theta energy: -35.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -439.482248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.482248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.560506 (E_RNA) where: Base-Base interactions energy: -305.266 where: short stacking energy: -133.801 Base-Backbone interact. energy: -0.895 local terms energy: -133.400067 where: bonds (distance) C4'-P energy: -22.909 bonds (distance) P-C4' energy: -23.506 flat angles C4'-P-C4' energy: -29.967 flat angles P-C4'-P energy: -17.112 tors. eta vs tors. theta energy: -39.907 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: 4 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -389.633816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.633816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.738001 (E_RNA) where: Base-Base interactions energy: -265.357 where: short stacking energy: -123.757 Base-Backbone interact. energy: -0.736 local terms energy: -123.644509 where: bonds (distance) C4'-P energy: -19.096 bonds (distance) P-C4' energy: -28.449 flat angles C4'-P-C4' energy: -22.929 flat angles P-C4'-P energy: -17.789 tors. eta vs tors. theta energy: -35.381 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -329.481595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.481595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.624451 (E_RNA) where: Base-Base interactions energy: -212.079 where: short stacking energy: -91.386 Base-Backbone interact. energy: -0.164 local terms energy: -117.381026 where: bonds (distance) C4'-P energy: -25.677 bonds (distance) P-C4' energy: -30.480 flat angles C4'-P-C4' energy: -22.279 flat angles P-C4'-P energy: -17.190 tors. eta vs tors. theta energy: -21.755 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: 43 Temperature: 1.300000 Total energy: -303.974123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.974123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.210980 (E_RNA) where: Base-Base interactions energy: -192.983 where: short stacking energy: -86.828 Base-Backbone interact. energy: -0.293 local terms energy: -110.934610 where: bonds (distance) C4'-P energy: -25.019 bonds (distance) P-C4' energy: -18.613 flat angles C4'-P-C4' energy: -26.712 flat angles P-C4'-P energy: -19.134 tors. eta vs tors. theta energy: -21.457 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: 10, replica: 10 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -333.939486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.939486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.125204 (E_RNA) where: Base-Base interactions energy: -220.136 where: short stacking energy: -99.944 Base-Backbone interact. energy: 1.940 local terms energy: -115.928727 where: bonds (distance) C4'-P energy: -30.580 bonds (distance) P-C4' energy: -22.220 flat angles C4'-P-C4' energy: -17.519 flat angles P-C4'-P energy: -17.399 tors. eta vs tors. theta energy: -28.210 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: 6 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -495.133115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.133115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.204752 (E_RNA) where: Base-Base interactions energy: -336.621 where: short stacking energy: -159.086 Base-Backbone interact. energy: -0.196 local terms energy: -158.387826 where: bonds (distance) C4'-P energy: -32.364 bonds (distance) P-C4' energy: -27.018 flat angles C4'-P-C4' energy: -29.616 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -46.405 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: 3 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -476.999844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.999844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.021082 (E_RNA) where: Base-Base interactions energy: -329.435 where: short stacking energy: -149.425 Base-Backbone interact. energy: -0.168 local terms energy: -147.417658 where: bonds (distance) C4'-P energy: -26.499 bonds (distance) P-C4' energy: -25.016 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -23.427 tors. eta vs tors. theta energy: -41.670 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -480.730267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.730267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.798519 (E_RNA) where: Base-Base interactions energy: -334.925 where: short stacking energy: -153.794 Base-Backbone interact. energy: -0.142 local terms energy: -145.731280 where: bonds (distance) C4'-P energy: -27.528 bonds (distance) P-C4' energy: -20.499 flat angles C4'-P-C4' energy: -30.667 flat angles P-C4'-P energy: -19.508 tors. eta vs tors. theta energy: -47.528 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -473.397234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.397234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.430271 (E_RNA) where: Base-Base interactions energy: -320.052 where: short stacking energy: -146.707 Base-Backbone interact. energy: -0.041 local terms energy: -153.336908 where: bonds (distance) C4'-P energy: -28.869 bonds (distance) P-C4' energy: -23.653 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -24.117 tors. eta vs tors. theta energy: -46.386 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -430.371838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.371838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.405667 (E_RNA) where: Base-Base interactions energy: -292.540 where: short stacking energy: -144.108 Base-Backbone interact. energy: -0.067 local terms energy: -137.797941 where: bonds (distance) C4'-P energy: -27.433 bonds (distance) P-C4' energy: -26.601 flat angles C4'-P-C4' energy: -22.261 flat angles P-C4'-P energy: -18.380 tors. eta vs tors. theta energy: -43.123 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -417.502998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.502998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.573638 (E_RNA) where: Base-Base interactions energy: -291.872 where: short stacking energy: -127.158 Base-Backbone interact. energy: -0.608 local terms energy: -125.093392 where: bonds (distance) C4'-P energy: -20.579 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -24.954 flat angles P-C4'-P energy: -18.561 tors. eta vs tors. theta energy: -37.162 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: 4 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -383.014421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.014421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.050358 (E_RNA) where: Base-Base interactions energy: -257.396 where: short stacking energy: -106.012 Base-Backbone interact. energy: -0.412 local terms energy: -125.242254 where: bonds (distance) C4'-P energy: -27.660 bonds (distance) P-C4' energy: -22.367 flat angles C4'-P-C4' energy: -31.217 flat angles P-C4'-P energy: -20.700 tors. eta vs tors. theta energy: -23.298 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: 9 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -324.828277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.828277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.927762 (E_RNA) where: Base-Base interactions energy: -208.133 where: short stacking energy: -94.610 Base-Backbone interact. energy: 1.149 local terms energy: -117.943542 where: bonds (distance) C4'-P energy: -23.512 bonds (distance) P-C4' energy: -25.980 flat angles C4'-P-C4' energy: -30.237 flat angles P-C4'-P energy: -15.121 tors. eta vs tors. theta energy: -23.093 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: 9, replica: 10 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -323.343046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.343046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.613705 (E_RNA) where: Base-Base interactions energy: -211.043 where: short stacking energy: -99.705 Base-Backbone interact. energy: 0.747 local terms energy: -113.317016 where: bonds (distance) C4'-P energy: -19.498 bonds (distance) P-C4' energy: -25.163 flat angles C4'-P-C4' energy: -26.188 flat angles P-C4'-P energy: -16.429 tors. eta vs tors. theta energy: -26.039 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: 1 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -301.309432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.309432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.350105 (E_RNA) where: Base-Base interactions energy: -194.943 where: short stacking energy: -88.333 Base-Backbone interact. energy: -0.291 local terms energy: -106.116024 where: bonds (distance) C4'-P energy: -26.133 bonds (distance) P-C4' energy: -21.029 flat angles C4'-P-C4' energy: -28.487 flat angles P-C4'-P energy: -9.611 tors. eta vs tors. theta energy: -20.856 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: 45 Temperature: 0.900000 Total energy: -481.316594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.316594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.660396 (E_RNA) where: Base-Base interactions energy: -326.892 where: short stacking energy: -149.506 Base-Backbone interact. energy: -0.006 local terms energy: -154.762786 where: bonds (distance) C4'-P energy: -23.799 bonds (distance) P-C4' energy: -28.892 flat angles C4'-P-C4' energy: -33.699 flat angles P-C4'-P energy: -24.017 tors. eta vs tors. theta energy: -44.356 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -481.016863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.016863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.163602 (E_RNA) where: Base-Base interactions energy: -325.559 where: short stacking energy: -150.801 Base-Backbone interact. energy: -0.004 local terms energy: -155.600110 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -30.439 flat angles C4'-P-C4' energy: -31.925 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -44.587 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: 3 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -470.932495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.932495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.088966 (E_RNA) where: Base-Base interactions energy: -325.779 where: short stacking energy: -155.734 Base-Backbone interact. energy: 0.736 local terms energy: -146.045270 where: bonds (distance) C4'-P energy: -23.611 bonds (distance) P-C4' energy: -23.502 flat angles C4'-P-C4' energy: -32.702 flat angles P-C4'-P energy: -18.121 tors. eta vs tors. theta energy: -48.109 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -457.632524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.632524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.648394 (E_RNA) where: Base-Base interactions energy: -319.769 where: short stacking energy: -148.644 Base-Backbone interact. energy: -0.020 local terms energy: -137.859470 where: bonds (distance) C4'-P energy: -17.177 bonds (distance) P-C4' energy: -28.143 flat angles C4'-P-C4' energy: -24.537 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -45.574 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -465.863473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.863473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.051728 (E_RNA) where: Base-Base interactions energy: -317.214 where: short stacking energy: -145.277 Base-Backbone interact. energy: -2.763 local terms energy: -146.075386 where: bonds (distance) C4'-P energy: -26.622 bonds (distance) P-C4' energy: -21.972 flat angles C4'-P-C4' energy: -30.108 flat angles P-C4'-P energy: -20.444 tors. eta vs tors. theta energy: -46.929 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -422.364919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.364919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.379484 (E_RNA) where: Base-Base interactions energy: -280.267 where: short stacking energy: -134.816 Base-Backbone interact. energy: -0.118 local terms energy: -141.994465 where: bonds (distance) C4'-P energy: -24.863 bonds (distance) P-C4' energy: -24.250 flat angles C4'-P-C4' energy: -29.398 flat angles P-C4'-P energy: -20.786 tors. eta vs tors. theta energy: -42.698 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: 7 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -439.561699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.561699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.658492 (E_RNA) where: Base-Base interactions energy: -310.504 where: short stacking energy: -145.791 Base-Backbone interact. energy: -0.244 local terms energy: -128.910484 where: bonds (distance) C4'-P energy: -11.115 bonds (distance) P-C4' energy: -28.443 flat angles C4'-P-C4' energy: -28.715 flat angles P-C4'-P energy: -20.937 tors. eta vs tors. theta energy: -39.701 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: 45 Temperature: 1.250000 Total energy: -327.215023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.215023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.257053 (E_RNA) where: Base-Base interactions energy: -222.869 where: short stacking energy: -105.074 Base-Backbone interact. energy: -0.180 local terms energy: -104.207973 where: bonds (distance) C4'-P energy: -28.462 bonds (distance) P-C4' energy: -21.399 flat angles C4'-P-C4' energy: -18.733 flat angles P-C4'-P energy: -15.769 tors. eta vs tors. theta energy: -19.846 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -293.839943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.839943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.216249 (E_RNA) where: Base-Base interactions energy: -180.002 where: short stacking energy: -86.851 Base-Backbone interact. energy: -1.629 local terms energy: -112.584903 where: bonds (distance) C4'-P energy: -22.097 bonds (distance) P-C4' energy: -26.434 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -15.119 tors. eta vs tors. theta energy: -18.160 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -283.092206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.092206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.480499 (E_RNA) where: Base-Base interactions energy: -175.297 where: short stacking energy: -73.202 Base-Backbone interact. energy: -0.507 local terms energy: -107.676851 where: bonds (distance) C4'-P energy: -23.914 bonds (distance) P-C4' energy: -24.879 flat angles C4'-P-C4' energy: -27.563 flat angles P-C4'-P energy: -15.573 tors. eta vs tors. theta energy: -15.748 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -489.019316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.019316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.140616 (E_RNA) where: Base-Base interactions energy: -336.567 where: short stacking energy: -157.261 Base-Backbone interact. energy: -0.076 local terms energy: -152.498039 where: bonds (distance) C4'-P energy: -28.923 bonds (distance) P-C4' energy: -23.866 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -24.439 tors. eta vs tors. theta energy: -46.881 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -483.547093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.547093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.629116 (E_RNA) where: Base-Base interactions energy: -330.789 where: short stacking energy: -158.265 Base-Backbone interact. energy: -0.021 local terms energy: -152.819317 where: bonds (distance) C4'-P energy: -27.798 bonds (distance) P-C4' energy: -22.357 flat angles C4'-P-C4' energy: -32.407 flat angles P-C4'-P energy: -23.107 tors. eta vs tors. theta energy: -47.152 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -471.838185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.838185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.873600 (E_RNA) where: Base-Base interactions energy: -325.166 where: short stacking energy: -151.248 Base-Backbone interact. energy: -0.031 local terms energy: -146.675995 where: bonds (distance) C4'-P energy: -28.944 bonds (distance) P-C4' energy: -20.555 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -20.779 tors. eta vs tors. theta energy: -46.696 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -468.649639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.649639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.693408 (E_RNA) where: Base-Base interactions energy: -318.579 where: short stacking energy: -148.481 Base-Backbone interact. energy: -0.009 local terms energy: -150.105657 where: bonds (distance) C4'-P energy: -21.304 bonds (distance) P-C4' energy: -29.248 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -21.053 tors. eta vs tors. theta energy: -46.249 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: 46 Temperature: 1.100000 Total energy: -465.884058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.884058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.928345 (E_RNA) where: Base-Base interactions energy: -325.150 where: short stacking energy: -145.064 Base-Backbone interact. energy: -0.166 local terms energy: -140.612447 where: bonds (distance) C4'-P energy: -20.744 bonds (distance) P-C4' energy: -25.759 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -44.779 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -440.760915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.760915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.760915 (E_RNA) where: Base-Base interactions energy: -305.741 where: short stacking energy: -137.118 Base-Backbone interact. energy: 1.566 local terms energy: -136.586871 where: bonds (distance) C4'-P energy: -27.160 bonds (distance) P-C4' energy: -27.291 flat angles C4'-P-C4' energy: -20.165 flat angles P-C4'-P energy: -20.411 tors. eta vs tors. theta energy: -41.560 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: 7, replica: 7 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -405.226954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.226954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.296599 (E_RNA) where: Base-Base interactions energy: -282.130 where: short stacking energy: -127.774 Base-Backbone interact. energy: -0.003 local terms energy: -123.162770 where: bonds (distance) C4'-P energy: -22.971 bonds (distance) P-C4' energy: -19.002 flat angles C4'-P-C4' energy: -28.526 flat angles P-C4'-P energy: -19.358 tors. eta vs tors. theta energy: -33.306 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: 9 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -320.094542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.094542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.290424 (E_RNA) where: Base-Base interactions energy: -215.377 where: short stacking energy: -94.494 Base-Backbone interact. energy: -0.560 local terms energy: -104.352556 where: bonds (distance) C4'-P energy: -27.528 bonds (distance) P-C4' energy: -17.762 flat angles C4'-P-C4' energy: -24.056 flat angles P-C4'-P energy: -15.193 tors. eta vs tors. theta energy: -19.814 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -323.050039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.050039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.083403 (E_RNA) where: Base-Base interactions energy: -223.493 where: short stacking energy: -90.941 Base-Backbone interact. energy: -0.395 local terms energy: -99.195629 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -19.518 flat angles C4'-P-C4' energy: -24.273 flat angles P-C4'-P energy: -13.603 tors. eta vs tors. theta energy: -19.801 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -274.789286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.789286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.837496 (E_RNA) where: Base-Base interactions energy: -178.507 where: short stacking energy: -77.032 Base-Backbone interact. energy: -0.216 local terms energy: -96.114855 where: bonds (distance) C4'-P energy: -26.400 bonds (distance) P-C4' energy: -24.572 flat angles C4'-P-C4' energy: -20.814 flat angles P-C4'-P energy: -11.142 tors. eta vs tors. theta energy: -13.188 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -488.419949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.419949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.419949 (E_RNA) where: Base-Base interactions energy: -335.332 where: short stacking energy: -155.369 Base-Backbone interact. energy: -0.114 local terms energy: -152.973362 where: bonds (distance) C4'-P energy: -29.549 bonds (distance) P-C4' energy: -21.352 flat angles C4'-P-C4' energy: -31.804 flat angles P-C4'-P energy: -25.430 tors. eta vs tors. theta energy: -44.838 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: 2, replica: 5 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -479.192661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.192661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.217718 (E_RNA) where: Base-Base interactions energy: -331.834 where: short stacking energy: -147.724 Base-Backbone interact. energy: -0.139 local terms energy: -147.244962 where: bonds (distance) C4'-P energy: -23.161 bonds (distance) P-C4' energy: -30.647 flat angles C4'-P-C4' energy: -30.380 flat angles P-C4'-P energy: -23.146 tors. eta vs tors. theta energy: -39.911 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: 47 Temperature: 1.000000 Total energy: -492.202404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.202404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.219022 (E_RNA) where: Base-Base interactions energy: -352.024 where: short stacking energy: -155.911 Base-Backbone interact. energy: 0.247 local terms energy: -140.442624 where: bonds (distance) C4'-P energy: -22.621 bonds (distance) P-C4' energy: -20.230 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -21.651 tors. eta vs tors. theta energy: -44.664 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -472.999090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.999090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.307964 (E_RNA) where: Base-Base interactions energy: -322.607 where: short stacking energy: -152.470 Base-Backbone interact. energy: -0.002 local terms energy: -150.698759 where: bonds (distance) C4'-P energy: -26.216 bonds (distance) P-C4' energy: -22.279 flat angles C4'-P-C4' energy: -29.424 flat angles P-C4'-P energy: -25.174 tors. eta vs tors. theta energy: -47.605 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -466.363989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.363989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.495147 (E_RNA) where: Base-Base interactions energy: -315.402 where: short stacking energy: -143.943 Base-Backbone interact. energy: -0.005 local terms energy: -151.088132 where: bonds (distance) C4'-P energy: -28.506 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -32.035 flat angles P-C4'-P energy: -20.582 tors. eta vs tors. theta energy: -43.673 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -395.697189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.697189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.721101 (E_RNA) where: Base-Base interactions energy: -271.122 where: short stacking energy: -127.628 Base-Backbone interact. energy: -0.068 local terms energy: -124.531735 where: bonds (distance) C4'-P energy: -24.568 bonds (distance) P-C4' energy: -28.002 flat angles C4'-P-C4' energy: -23.986 flat angles P-C4'-P energy: -15.054 tors. eta vs tors. theta energy: -32.922 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -405.242125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.242125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.242125 (E_RNA) where: Base-Base interactions energy: -276.492 where: short stacking energy: -125.691 Base-Backbone interact. energy: -0.777 local terms energy: -127.973214 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -21.670 flat angles C4'-P-C4' energy: -26.977 flat angles P-C4'-P energy: -14.523 tors. eta vs tors. theta energy: -39.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -342.310102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.310102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.465125 (E_RNA) where: Base-Base interactions energy: -225.343 where: short stacking energy: -100.727 Base-Backbone interact. energy: -0.791 local terms energy: -116.331199 where: bonds (distance) C4'-P energy: -26.071 bonds (distance) P-C4' energy: -15.654 flat angles C4'-P-C4' energy: -29.057 flat angles P-C4'-P energy: -20.524 tors. eta vs tors. theta energy: -25.025 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: 9 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -305.102706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.102706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.132890 (E_RNA) where: Base-Base interactions energy: -199.382 where: short stacking energy: -80.249 Base-Backbone interact. energy: -0.165 local terms energy: -105.585637 where: bonds (distance) C4'-P energy: -20.583 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -26.057 flat angles P-C4'-P energy: -15.023 tors. eta vs tors. theta energy: -18.235 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -275.811858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.811858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.082179 (E_RNA) where: Base-Base interactions energy: -183.513 where: short stacking energy: -88.602 Base-Backbone interact. energy: 0.080 local terms energy: -92.649213 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -20.408 flat angles C4'-P-C4' energy: -25.589 flat angles P-C4'-P energy: -9.579 tors. eta vs tors. theta energy: -14.544 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -493.728954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.728954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.760052 (E_RNA) where: Base-Base interactions energy: -339.988 where: short stacking energy: -155.691 Base-Backbone interact. energy: -0.013 local terms energy: -153.759315 where: bonds (distance) C4'-P energy: -28.725 bonds (distance) P-C4' energy: -29.430 flat angles C4'-P-C4' energy: -29.582 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -42.338 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: 48 Temperature: 0.950000 Total energy: -482.869545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.869545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.030988 (E_RNA) where: Base-Base interactions energy: -332.617 where: short stacking energy: -155.902 Base-Backbone interact. energy: -0.202 local terms energy: -150.212107 where: bonds (distance) C4'-P energy: -31.093 bonds (distance) P-C4' energy: -22.850 flat angles C4'-P-C4' energy: -33.107 flat angles P-C4'-P energy: -16.649 tors. eta vs tors. theta energy: -46.514 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -472.889074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.889074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.897767 (E_RNA) where: Base-Base interactions energy: -331.136 where: short stacking energy: -151.750 Base-Backbone interact. energy: 1.375 local terms energy: -143.136406 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -27.434 flat angles C4'-P-C4' energy: -29.716 flat angles P-C4'-P energy: -19.844 tors. eta vs tors. theta energy: -43.393 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -464.969833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.969833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.039789 (E_RNA) where: Base-Base interactions energy: -321.866 where: short stacking energy: -137.810 Base-Backbone interact. energy: -0.165 local terms energy: -143.008594 where: bonds (distance) C4'-P energy: -23.542 bonds (distance) P-C4' energy: -24.766 flat angles C4'-P-C4' energy: -29.656 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -41.761 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: 48 Temperature: 1.100000 Total energy: -462.518124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.518124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.610764 (E_RNA) where: Base-Base interactions energy: -317.021 where: short stacking energy: -144.876 Base-Backbone interact. energy: -1.252 local terms energy: -144.337415 where: bonds (distance) C4'-P energy: -21.081 bonds (distance) P-C4' energy: -25.425 flat angles C4'-P-C4' energy: -30.827 flat angles P-C4'-P energy: -24.243 tors. eta vs tors. theta energy: -42.761 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: 7 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -430.277526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.277526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.288903 (E_RNA) where: Base-Base interactions energy: -297.507 where: short stacking energy: -128.261 Base-Backbone interact. energy: -0.037 local terms energy: -132.744776 where: bonds (distance) C4'-P energy: -27.291 bonds (distance) P-C4' energy: -19.518 flat angles C4'-P-C4' energy: -27.390 flat angles P-C4'-P energy: -17.650 tors. eta vs tors. theta energy: -40.896 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: 4 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -390.563669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.563669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.739737 (E_RNA) where: Base-Base interactions energy: -261.630 where: short stacking energy: -120.655 Base-Backbone interact. energy: 1.219 local terms energy: -130.329088 where: bonds (distance) C4'-P energy: -25.041 bonds (distance) P-C4' energy: -25.249 flat angles C4'-P-C4' energy: -31.536 flat angles P-C4'-P energy: -15.885 tors. eta vs tors. theta energy: -32.619 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: 8, replica: 1 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -316.380795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.380795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.384841 (E_RNA) where: Base-Base interactions energy: -210.142 where: short stacking energy: -98.199 Base-Backbone interact. energy: 1.032 local terms energy: -107.275563 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -22.619 flat angles C4'-P-C4' energy: -28.610 flat angles P-C4'-P energy: -15.284 tors. eta vs tors. theta energy: -19.137 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -295.462188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.462188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.526580 (E_RNA) where: Base-Base interactions energy: -195.015 where: short stacking energy: -85.292 Base-Backbone interact. energy: 0.361 local terms energy: -100.872960 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -30.738 flat angles C4'-P-C4' energy: -21.357 flat angles P-C4'-P energy: -13.908 tors. eta vs tors. theta energy: -11.535 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: 10, replica: 9 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -277.188281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.188281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.197830 (E_RNA) where: Base-Base interactions energy: -182.169 where: short stacking energy: -81.770 Base-Backbone interact. energy: -0.172 local terms energy: -94.856961 where: bonds (distance) C4'-P energy: -22.238 bonds (distance) P-C4' energy: -13.685 flat angles C4'-P-C4' energy: -16.801 flat angles P-C4'-P energy: -19.001 tors. eta vs tors. theta energy: -23.132 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -491.142173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.142173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.163286 (E_RNA) where: Base-Base interactions energy: -331.131 where: short stacking energy: -160.568 Base-Backbone interact. energy: -0.068 local terms energy: -159.964860 where: bonds (distance) C4'-P energy: -25.189 bonds (distance) P-C4' energy: -27.426 flat angles C4'-P-C4' energy: -35.176 flat angles P-C4'-P energy: -25.554 tors. eta vs tors. theta energy: -46.620 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -483.622162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.622162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.656864 (E_RNA) where: Base-Base interactions energy: -332.677 where: short stacking energy: -155.796 Base-Backbone interact. energy: -0.002 local terms energy: -150.978316 where: bonds (distance) C4'-P energy: -26.797 bonds (distance) P-C4' energy: -25.784 flat angles C4'-P-C4' energy: -30.283 flat angles P-C4'-P energy: -20.685 tors. eta vs tors. theta energy: -47.430 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: 49 Temperature: 1.000000 Total energy: -483.498067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.498067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.668244 (E_RNA) where: Base-Base interactions energy: -328.791 where: short stacking energy: -155.179 Base-Backbone interact. energy: 0.614 local terms energy: -155.490877 where: bonds (distance) C4'-P energy: -27.976 bonds (distance) P-C4' energy: -23.638 flat angles C4'-P-C4' energy: -32.532 flat angles P-C4'-P energy: -25.438 tors. eta vs tors. theta energy: -45.907 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -482.302332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.302332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.337751 (E_RNA) where: Base-Base interactions energy: -332.213 where: short stacking energy: -152.452 Base-Backbone interact. energy: -0.036 local terms energy: -150.088397 where: bonds (distance) C4'-P energy: -27.257 bonds (distance) P-C4' energy: -29.527 flat angles C4'-P-C4' energy: -26.251 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: -44.874 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -470.305368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.305368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.332504 (E_RNA) where: Base-Base interactions energy: -323.399 where: short stacking energy: -142.819 Base-Backbone interact. energy: -0.070 local terms energy: -146.863322 where: bonds (distance) C4'-P energy: -21.700 bonds (distance) P-C4' energy: -30.177 flat angles C4'-P-C4' energy: -31.437 flat angles P-C4'-P energy: -24.022 tors. eta vs tors. theta energy: -39.528 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: 49 Temperature: 1.150000 Total energy: -401.814026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.814026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.836412 (E_RNA) where: Base-Base interactions energy: -278.980 where: short stacking energy: -125.243 Base-Backbone interact. energy: -0.056 local terms energy: -122.800539 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -22.253 flat angles C4'-P-C4' energy: -25.736 flat angles P-C4'-P energy: -14.725 tors. eta vs tors. theta energy: -34.878 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: 7 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -402.523848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.523848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.553071 (E_RNA) where: Base-Base interactions energy: -271.613 where: short stacking energy: -120.745 Base-Backbone interact. energy: -0.620 local terms energy: -130.319227 where: bonds (distance) C4'-P energy: -24.249 bonds (distance) P-C4' energy: -22.055 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -18.482 tors. eta vs tors. theta energy: -34.433 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -327.922832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.922832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.020041 (E_RNA) where: Base-Base interactions energy: -216.971 where: short stacking energy: -103.165 Base-Backbone interact. energy: -0.090 local terms energy: -110.958849 where: bonds (distance) C4'-P energy: -19.826 bonds (distance) P-C4' energy: -25.884 flat angles C4'-P-C4' energy: -24.634 flat angles P-C4'-P energy: -14.230 tors. eta vs tors. theta energy: -26.385 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: 1 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -326.184134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.184134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.423220 (E_RNA) where: Base-Base interactions energy: -210.580 where: short stacking energy: -98.780 Base-Backbone interact. energy: -1.399 local terms energy: -114.444932 where: bonds (distance) C4'-P energy: -25.592 bonds (distance) P-C4' energy: -25.725 flat angles C4'-P-C4' energy: -27.354 flat angles P-C4'-P energy: -15.432 tors. eta vs tors. theta energy: -20.342 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: 10, replica: 9 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -285.173161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.173161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.334777 (E_RNA) where: Base-Base interactions energy: -194.288 where: short stacking energy: -85.945 Base-Backbone interact. energy: -1.402 local terms energy: -89.644872 where: bonds (distance) C4'-P energy: -18.075 bonds (distance) P-C4' energy: -17.747 flat angles C4'-P-C4' energy: -18.607 flat angles P-C4'-P energy: -16.430 tors. eta vs tors. theta energy: -18.786 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -491.454118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.454118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.589012 (E_RNA) where: Base-Base interactions energy: -335.915 where: short stacking energy: -154.462 Base-Backbone interact. energy: -0.049 local terms energy: -155.625051 where: bonds (distance) C4'-P energy: -27.077 bonds (distance) P-C4' energy: -30.066 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -23.550 tors. eta vs tors. theta energy: -45.042 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: 50 Temperature: 0.950000 Total energy: -486.026966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.026966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.057152 (E_RNA) where: Base-Base interactions energy: -332.310 where: short stacking energy: -151.509 Base-Backbone interact. energy: -0.017 local terms energy: -153.729773 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -28.234 flat angles C4'-P-C4' energy: -31.773 flat angles P-C4'-P energy: -20.147 tors. eta vs tors. theta energy: -47.581 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: 5 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -472.609827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.609827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.633356 (E_RNA) where: Base-Base interactions energy: -325.709 where: short stacking energy: -147.666 Base-Backbone interact. energy: -0.156 local terms energy: -146.768271 where: bonds (distance) C4'-P energy: -26.203 bonds (distance) P-C4' energy: -26.364 flat angles C4'-P-C4' energy: -30.665 flat angles P-C4'-P energy: -23.885 tors. eta vs tors. theta energy: -39.652 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -437.401301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.401301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.433407 (E_RNA) where: Base-Base interactions energy: -293.429 where: short stacking energy: -131.464 Base-Backbone interact. energy: -0.004 local terms energy: -144.000873 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -27.829 flat angles C4'-P-C4' energy: -29.043 flat angles P-C4'-P energy: -22.294 tors. eta vs tors. theta energy: -40.266 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -465.416451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.416451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.453211 (E_RNA) where: Base-Base interactions energy: -323.691 where: short stacking energy: -151.118 Base-Backbone interact. energy: -0.052 local terms energy: -141.709828 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -21.515 flat angles C4'-P-C4' energy: -26.990 flat angles P-C4'-P energy: -22.976 tors. eta vs tors. theta energy: -45.852 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: 50 Temperature: 1.150000 Total energy: -410.575824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.575824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.659684 (E_RNA) where: Base-Base interactions energy: -274.357 where: short stacking energy: -123.585 Base-Backbone interact. energy: -0.104 local terms energy: -136.199047 where: bonds (distance) C4'-P energy: -25.881 bonds (distance) P-C4' energy: -29.026 flat angles C4'-P-C4' energy: -24.913 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -35.199 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: 50 Temperature: 1.200000 Total energy: -342.540441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.540441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.602637 (E_RNA) where: Base-Base interactions energy: -229.979 where: short stacking energy: -101.960 Base-Backbone interact. energy: -0.156 local terms energy: -112.467545 where: bonds (distance) C4'-P energy: -13.415 bonds (distance) P-C4' energy: -25.635 flat angles C4'-P-C4' energy: -27.213 flat angles P-C4'-P energy: -21.394 tors. eta vs tors. theta energy: -24.810 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: 7 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -354.691482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.691482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.741904 (E_RNA) where: Base-Base interactions energy: -237.694 where: short stacking energy: -107.599 Base-Backbone interact. energy: -0.161 local terms energy: -116.886270 where: bonds (distance) C4'-P energy: -16.859 bonds (distance) P-C4' energy: -26.822 flat angles C4'-P-C4' energy: -26.312 flat angles P-C4'-P energy: -20.335 tors. eta vs tors. theta energy: -26.557 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -303.373372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.373372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.661079 (E_RNA) where: Base-Base interactions energy: -199.135 where: short stacking energy: -91.614 Base-Backbone interact. energy: -0.703 local terms energy: -103.822202 where: bonds (distance) C4'-P energy: -25.012 bonds (distance) P-C4' energy: -23.743 flat angles C4'-P-C4' energy: -20.397 flat angles P-C4'-P energy: -14.979 tors. eta vs tors. theta energy: -19.690 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -283.135074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.135074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.312897 (E_RNA) where: Base-Base interactions energy: -185.064 where: short stacking energy: -78.993 Base-Backbone interact. energy: 0.768 local terms energy: -99.017321 where: bonds (distance) C4'-P energy: -15.788 bonds (distance) P-C4' energy: -19.152 flat angles C4'-P-C4' energy: -23.970 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: -17.274 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -488.651867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.651867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.684438 (E_RNA) where: Base-Base interactions energy: -346.357 where: short stacking energy: -157.535 Base-Backbone interact. energy: -0.062 local terms energy: -142.265030 where: bonds (distance) C4'-P energy: -22.187 bonds (distance) P-C4' energy: -27.650 flat angles C4'-P-C4' energy: -29.227 flat angles P-C4'-P energy: -17.113 tors. eta vs tors. theta energy: -46.088 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -481.931965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.931965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.939244 (E_RNA) where: Base-Base interactions energy: -327.905 where: short stacking energy: -148.323 Base-Backbone interact. energy: -0.259 local terms energy: -153.774963 where: bonds (distance) C4'-P energy: -24.051 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -32.255 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: -46.447 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: 51 Temperature: 1.000000 Total energy: -469.814558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.814558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.852773 (E_RNA) where: Base-Base interactions energy: -322.857 where: short stacking energy: -138.063 Base-Backbone interact. energy: -0.349 local terms energy: -146.647474 where: bonds (distance) C4'-P energy: -27.860 bonds (distance) P-C4' energy: -26.769 flat angles C4'-P-C4' energy: -28.899 flat angles P-C4'-P energy: -20.907 tors. eta vs tors. theta energy: -42.212 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: 2 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -461.790004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.790004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.828766 (E_RNA) where: Base-Base interactions energy: -316.837 where: short stacking energy: -142.141 Base-Backbone interact. energy: -0.050 local terms energy: -144.942412 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -26.049 flat angles C4'-P-C4' energy: -29.684 flat angles P-C4'-P energy: -18.727 tors. eta vs tors. theta energy: -44.988 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: 8 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -440.623623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.623623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.736567 (E_RNA) where: Base-Base interactions energy: -317.165 where: short stacking energy: -140.970 Base-Backbone interact. energy: 0.891 local terms energy: -124.462664 where: bonds (distance) C4'-P energy: -14.501 bonds (distance) P-C4' energy: -25.489 flat angles C4'-P-C4' energy: -25.975 flat angles P-C4'-P energy: -15.382 tors. eta vs tors. theta energy: -43.116 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -396.818285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.818285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.985827 (E_RNA) where: Base-Base interactions energy: -260.961 where: short stacking energy: -115.919 Base-Backbone interact. energy: -0.549 local terms energy: -135.475671 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -29.447 flat angles C4'-P-C4' energy: -30.600 flat angles P-C4'-P energy: -15.809 tors. eta vs tors. theta energy: -34.359 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -335.181986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.181986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.190834 (E_RNA) where: Base-Base interactions energy: -227.288 where: short stacking energy: -111.115 Base-Backbone interact. energy: 1.801 local terms energy: -109.704335 where: bonds (distance) C4'-P energy: -20.362 bonds (distance) P-C4' energy: -25.791 flat angles C4'-P-C4' energy: -25.136 flat angles P-C4'-P energy: -15.458 tors. eta vs tors. theta energy: -22.956 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -359.474469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.474469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.599653 (E_RNA) where: Base-Base interactions energy: -237.606 where: short stacking energy: -106.071 Base-Backbone interact. energy: -0.269 local terms energy: -121.724411 where: bonds (distance) C4'-P energy: -20.344 bonds (distance) P-C4' energy: -27.891 flat angles C4'-P-C4' energy: -25.092 flat angles P-C4'-P energy: -18.826 tors. eta vs tors. theta energy: -29.572 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -314.157716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.157716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.594312 (E_RNA) where: Base-Base interactions energy: -206.513 where: short stacking energy: -101.694 Base-Backbone interact. energy: -0.475 local terms energy: -107.606701 where: bonds (distance) C4'-P energy: -24.730 bonds (distance) P-C4' energy: -21.756 flat angles C4'-P-C4' energy: -19.926 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -20.689 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -274.914046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.914046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.261144 (E_RNA) where: Base-Base interactions energy: -169.665 where: short stacking energy: -80.606 Base-Backbone interact. energy: -1.049 local terms energy: -104.546668 where: bonds (distance) C4'-P energy: -24.526 bonds (distance) P-C4' energy: -25.644 flat angles C4'-P-C4' energy: -25.421 flat angles P-C4'-P energy: -11.487 tors. eta vs tors. theta energy: -17.469 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: 5 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -490.844807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.844807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.988560 (E_RNA) where: Base-Base interactions energy: -337.665 where: short stacking energy: -156.081 Base-Backbone interact. energy: -0.012 local terms energy: -153.312226 where: bonds (distance) C4'-P energy: -31.024 bonds (distance) P-C4' energy: -26.926 flat angles C4'-P-C4' energy: -29.653 flat angles P-C4'-P energy: -19.353 tors. eta vs tors. theta energy: -46.356 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: 6 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -488.470642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.470642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.477942 (E_RNA) where: Base-Base interactions energy: -339.964 where: short stacking energy: -154.863 Base-Backbone interact. energy: -0.284 local terms energy: -148.230325 where: bonds (distance) C4'-P energy: -21.301 bonds (distance) P-C4' energy: -29.936 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -17.330 tors. eta vs tors. theta energy: -48.530 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: 52 Temperature: 1.000000 Total energy: -477.809929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.809929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.831198 (E_RNA) where: Base-Base interactions energy: -325.026 where: short stacking energy: -149.112 Base-Backbone interact. energy: -2.069 local terms energy: -150.736198 where: bonds (distance) C4'-P energy: -29.646 bonds (distance) P-C4' energy: -27.795 flat angles C4'-P-C4' energy: -29.522 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -43.442 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -470.689736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.689736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.895978 (E_RNA) where: Base-Base interactions energy: -320.428 where: short stacking energy: -150.188 Base-Backbone interact. energy: -0.049 local terms energy: -150.419181 where: bonds (distance) C4'-P energy: -28.828 bonds (distance) P-C4' energy: -29.648 flat angles C4'-P-C4' energy: -25.726 flat angles P-C4'-P energy: -19.965 tors. eta vs tors. theta energy: -46.252 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -458.054974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.054974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.196235 (E_RNA) where: Base-Base interactions energy: -314.684 where: short stacking energy: -144.794 Base-Backbone interact. energy: -0.125 local terms energy: -143.387097 where: bonds (distance) C4'-P energy: -18.603 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -29.917 flat angles P-C4'-P energy: -21.624 tors. eta vs tors. theta energy: -45.808 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -399.022453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.022453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.421003 (E_RNA) where: Base-Base interactions energy: -277.185 where: short stacking energy: -129.785 Base-Backbone interact. energy: -0.456 local terms energy: -121.779733 where: bonds (distance) C4'-P energy: -18.619 bonds (distance) P-C4' energy: -28.057 flat angles C4'-P-C4' energy: -23.288 flat angles P-C4'-P energy: -18.909 tors. eta vs tors. theta energy: -32.908 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -371.975303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.975303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.113394 (E_RNA) where: Base-Base interactions energy: -244.674 where: short stacking energy: -113.225 Base-Backbone interact. energy: -1.037 local terms energy: -126.402894 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -24.568 flat angles P-C4'-P energy: -21.654 tors. eta vs tors. theta energy: -28.024 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: 10 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -325.377592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.377592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.541665 (E_RNA) where: Base-Base interactions energy: -207.973 where: short stacking energy: -98.475 Base-Backbone interact. energy: -0.175 local terms energy: -117.393750 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -28.608 flat angles C4'-P-C4' energy: -18.006 flat angles P-C4'-P energy: -19.425 tors. eta vs tors. theta energy: -26.324 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -306.480013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.480013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.488324 (E_RNA) where: Base-Base interactions energy: -207.005 where: short stacking energy: -90.969 Base-Backbone interact. energy: -0.366 local terms energy: -99.117296 where: bonds (distance) C4'-P energy: -22.750 bonds (distance) P-C4' energy: -18.713 flat angles C4'-P-C4' energy: -24.958 flat angles P-C4'-P energy: -16.378 tors. eta vs tors. theta energy: -16.319 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -282.175196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.175196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.176889 (E_RNA) where: Base-Base interactions energy: -184.539 where: short stacking energy: -69.570 Base-Backbone interact. energy: -0.557 local terms energy: -97.081067 where: bonds (distance) C4'-P energy: -21.294 bonds (distance) P-C4' energy: -23.552 flat angles C4'-P-C4' energy: -16.875 flat angles P-C4'-P energy: -18.732 tors. eta vs tors. theta energy: -16.629 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -486.994805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.994805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.005680 (E_RNA) where: Base-Base interactions energy: -329.875 where: short stacking energy: -152.536 Base-Backbone interact. energy: -0.147 local terms energy: -156.983119 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -28.760 flat angles C4'-P-C4' energy: -31.463 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -46.848 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -472.824162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.824162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.850844 (E_RNA) where: Base-Base interactions energy: -323.521 where: short stacking energy: -145.731 Base-Backbone interact. energy: -0.436 local terms energy: -148.893832 where: bonds (distance) C4'-P energy: -29.145 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -26.859 flat angles P-C4'-P energy: -24.809 tors. eta vs tors. theta energy: -39.404 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: 6 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -471.655383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.655383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.673758 (E_RNA) where: Base-Base interactions energy: -329.096 where: short stacking energy: -139.251 Base-Backbone interact. energy: -0.333 local terms energy: -142.245226 where: bonds (distance) C4'-P energy: -25.016 bonds (distance) P-C4' energy: -23.713 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -41.069 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: 53 Temperature: 1.050000 Total energy: -470.346252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.346252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.365663 (E_RNA) where: Base-Base interactions energy: -326.457 where: short stacking energy: -148.153 Base-Backbone interact. energy: -0.087 local terms energy: -143.822203 where: bonds (distance) C4'-P energy: -22.623 bonds (distance) P-C4' energy: -29.986 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -15.554 tors. eta vs tors. theta energy: -46.676 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -447.526131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.526131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.698687 (E_RNA) where: Base-Base interactions energy: -309.509 where: short stacking energy: -148.425 Base-Backbone interact. energy: -0.013 local terms energy: -138.177105 where: bonds (distance) C4'-P energy: -25.748 bonds (distance) P-C4' energy: -27.972 flat angles C4'-P-C4' energy: -25.700 flat angles P-C4'-P energy: -17.060 tors. eta vs tors. theta energy: -41.697 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -405.785391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.785391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.953425 (E_RNA) where: Base-Base interactions energy: -273.535 where: short stacking energy: -130.565 Base-Backbone interact. energy: -1.033 local terms energy: -131.385460 where: bonds (distance) C4'-P energy: -25.999 bonds (distance) P-C4' energy: -30.560 flat angles C4'-P-C4' energy: -22.147 flat angles P-C4'-P energy: -15.176 tors. eta vs tors. theta energy: -37.503 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -406.959033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.959033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.959033 (E_RNA) where: Base-Base interactions energy: -283.197 where: short stacking energy: -117.482 Base-Backbone interact. energy: -0.464 local terms energy: -123.298412 where: bonds (distance) C4'-P energy: -22.239 bonds (distance) P-C4' energy: -23.889 flat angles C4'-P-C4' energy: -28.727 flat angles P-C4'-P energy: -16.816 tors. eta vs tors. theta energy: -31.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -329.289384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.289384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.321410 (E_RNA) where: Base-Base interactions energy: -223.278 where: short stacking energy: -94.464 Base-Backbone interact. energy: -0.153 local terms energy: -105.889992 where: bonds (distance) C4'-P energy: -21.439 bonds (distance) P-C4' energy: -24.341 flat angles C4'-P-C4' energy: -19.525 flat angles P-C4'-P energy: -15.583 tors. eta vs tors. theta energy: -25.003 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: 9 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -305.217072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.217072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.258274 (E_RNA) where: Base-Base interactions energy: -204.635 where: short stacking energy: -88.923 Base-Backbone interact. energy: -0.410 local terms energy: -100.213456 where: bonds (distance) C4'-P energy: -20.992 bonds (distance) P-C4' energy: -27.884 flat angles C4'-P-C4' energy: -19.475 flat angles P-C4'-P energy: -18.941 tors. eta vs tors. theta energy: -12.922 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: 1 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -276.903332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.903332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.991974 (E_RNA) where: Base-Base interactions energy: -182.284 where: short stacking energy: -74.619 Base-Backbone interact. energy: -0.537 local terms energy: -94.170859 where: bonds (distance) C4'-P energy: -14.712 bonds (distance) P-C4' energy: -18.578 flat angles C4'-P-C4' energy: -23.399 flat angles P-C4'-P energy: -17.376 tors. eta vs tors. theta energy: -20.106 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: 3 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -489.245733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.245733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.356260 (E_RNA) where: Base-Base interactions energy: -335.424 where: short stacking energy: -150.237 Base-Backbone interact. energy: -0.098 local terms energy: -153.834214 where: bonds (distance) C4'-P energy: -31.126 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -32.319 flat angles P-C4'-P energy: -19.232 tors. eta vs tors. theta energy: -43.571 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: 5 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -482.699961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.699961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.699961 (E_RNA) where: Base-Base interactions energy: -333.488 where: short stacking energy: -161.491 Base-Backbone interact. energy: -0.004 local terms energy: -149.208348 where: bonds (distance) C4'-P energy: -26.567 bonds (distance) P-C4' energy: -25.384 flat angles C4'-P-C4' energy: -30.516 flat angles P-C4'-P energy: -21.590 tors. eta vs tors. theta energy: -45.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -467.934619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.934619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.979421 (E_RNA) where: Base-Base interactions energy: -321.457 where: short stacking energy: -145.128 Base-Backbone interact. energy: 0.130 local terms energy: -146.652272 where: bonds (distance) C4'-P energy: -23.757 bonds (distance) P-C4' energy: -27.296 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -43.370 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: 6 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -460.430074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.430074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.432207 (E_RNA) where: Base-Base interactions energy: -315.828 where: short stacking energy: -144.166 Base-Backbone interact. energy: -0.925 local terms energy: -143.679012 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -28.954 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -42.259 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: 54 Temperature: 1.100000 Total energy: -455.507651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.507651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.507651 (E_RNA) where: Base-Base interactions energy: -316.387 where: short stacking energy: -149.849 Base-Backbone interact. energy: -0.005 local terms energy: -139.115839 where: bonds (distance) C4'-P energy: -21.733 bonds (distance) P-C4' energy: -20.534 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -42.961 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -397.833281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.833281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.016186 (E_RNA) where: Base-Base interactions energy: -269.830 where: short stacking energy: -122.194 Base-Backbone interact. energy: -0.916 local terms energy: -127.270181 where: bonds (distance) C4'-P energy: -21.252 bonds (distance) P-C4' energy: -29.517 flat angles C4'-P-C4' energy: -27.057 flat angles P-C4'-P energy: -17.437 tors. eta vs tors. theta energy: -32.008 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -397.623369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.623369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.818727 (E_RNA) where: Base-Base interactions energy: -265.337 where: short stacking energy: -128.521 Base-Backbone interact. energy: -0.399 local terms energy: -132.082802 where: bonds (distance) C4'-P energy: -18.793 bonds (distance) P-C4' energy: -22.879 flat angles C4'-P-C4' energy: -31.575 flat angles P-C4'-P energy: -20.449 tors. eta vs tors. theta energy: -38.387 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: 10 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -346.061807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.061807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.201821 (E_RNA) where: Base-Base interactions energy: -229.736 where: short stacking energy: -104.292 Base-Backbone interact. energy: -0.453 local terms energy: -116.012201 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -25.791 flat angles C4'-P-C4' energy: -21.707 flat angles P-C4'-P energy: -17.973 tors. eta vs tors. theta energy: -25.198 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -277.035804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.035804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.355441 (E_RNA) where: Base-Base interactions energy: -171.972 where: short stacking energy: -73.772 Base-Backbone interact. energy: -0.895 local terms energy: -104.488282 where: bonds (distance) C4'-P energy: -21.021 bonds (distance) P-C4' energy: -29.331 flat angles C4'-P-C4' energy: -22.228 flat angles P-C4'-P energy: -17.143 tors. eta vs tors. theta energy: -14.765 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: 9 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -294.193262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.193262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.520522 (E_RNA) where: Base-Base interactions energy: -182.219 where: short stacking energy: -79.922 Base-Backbone interact. energy: -0.272 local terms energy: -112.029476 where: bonds (distance) C4'-P energy: -28.272 bonds (distance) P-C4' energy: -29.281 flat angles C4'-P-C4' energy: -23.971 flat angles P-C4'-P energy: -14.289 tors. eta vs tors. theta energy: -16.216 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: 1, replica: 3 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -488.862801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.862801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.905014 (E_RNA) where: Base-Base interactions energy: -334.018 where: short stacking energy: -155.601 Base-Backbone interact. energy: -0.084 local terms energy: -154.803056 where: bonds (distance) C4'-P energy: -29.065 bonds (distance) P-C4' energy: -29.622 flat angles C4'-P-C4' energy: -28.745 flat angles P-C4'-P energy: -19.912 tors. eta vs tors. theta energy: -47.459 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: 8 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -468.517819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.517819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.668651 (E_RNA) where: Base-Base interactions energy: -328.780 where: short stacking energy: -148.268 Base-Backbone interact. energy: -0.043 local terms energy: -139.844979 where: bonds (distance) C4'-P energy: -20.565 bonds (distance) P-C4' energy: -21.039 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -25.759 tors. eta vs tors. theta energy: -41.232 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -471.958970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.958970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.000629 (E_RNA) where: Base-Base interactions energy: -325.605 where: short stacking energy: -155.630 Base-Backbone interact. energy: -0.102 local terms energy: -146.293522 where: bonds (distance) C4'-P energy: -23.584 bonds (distance) P-C4' energy: -21.869 flat angles C4'-P-C4' energy: -31.866 flat angles P-C4'-P energy: -22.566 tors. eta vs tors. theta energy: -46.409 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: 2 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -463.200784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.200784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.233432 (E_RNA) where: Base-Base interactions energy: -316.138 where: short stacking energy: -145.549 Base-Backbone interact. energy: -0.291 local terms energy: -146.803786 where: bonds (distance) C4'-P energy: -26.581 bonds (distance) P-C4' energy: -21.020 flat angles C4'-P-C4' energy: -30.547 flat angles P-C4'-P energy: -22.490 tors. eta vs tors. theta energy: -46.165 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -455.473035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.473035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.560846 (E_RNA) where: Base-Base interactions energy: -322.781 where: short stacking energy: -148.554 Base-Backbone interact. energy: -0.035 local terms energy: -132.744393 where: bonds (distance) C4'-P energy: -22.988 bonds (distance) P-C4' energy: -22.296 flat angles C4'-P-C4' energy: -29.408 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -36.347 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: 55 Temperature: 1.150000 Total energy: -407.479088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.479088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.628795 (E_RNA) where: Base-Base interactions energy: -277.562 where: short stacking energy: -128.848 Base-Backbone interact. energy: -0.227 local terms energy: -129.840155 where: bonds (distance) C4'-P energy: -20.545 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -24.129 flat angles P-C4'-P energy: -18.936 tors. eta vs tors. theta energy: -39.166 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -408.974944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.974944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.062552 (E_RNA) where: Base-Base interactions energy: -269.331 where: short stacking energy: -120.221 Base-Backbone interact. energy: -0.019 local terms energy: -139.712400 where: bonds (distance) C4'-P energy: -25.540 bonds (distance) P-C4' energy: -26.657 flat angles C4'-P-C4' energy: -26.499 flat angles P-C4'-P energy: -21.544 tors. eta vs tors. theta energy: -39.473 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -373.528491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.528491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.540756 (E_RNA) where: Base-Base interactions energy: -257.877 where: short stacking energy: -109.904 Base-Backbone interact. energy: -0.887 local terms energy: -114.776902 where: bonds (distance) C4'-P energy: -16.444 bonds (distance) P-C4' energy: -32.688 flat angles C4'-P-C4' energy: -30.194 flat angles P-C4'-P energy: -9.475 tors. eta vs tors. theta energy: -25.976 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -302.711776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.711776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.812536 (E_RNA) where: Base-Base interactions energy: -196.541 where: short stacking energy: -89.093 Base-Backbone interact. energy: -0.434 local terms energy: -105.836771 where: bonds (distance) C4'-P energy: -21.277 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -21.781 flat angles P-C4'-P energy: -14.332 tors. eta vs tors. theta energy: -22.759 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: 9 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -282.567290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.567290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.803369 (E_RNA) where: Base-Base interactions energy: -179.726 where: short stacking energy: -88.838 Base-Backbone interact. energy: -0.556 local terms energy: -102.521424 where: bonds (distance) C4'-P energy: -24.697 bonds (distance) P-C4' energy: -21.267 flat angles C4'-P-C4' energy: -26.482 flat angles P-C4'-P energy: -12.493 tors. eta vs tors. theta energy: -17.583 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -477.569263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.569263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.691526 (E_RNA) where: Base-Base interactions energy: -320.851 where: short stacking energy: -148.199 Base-Backbone interact. energy: -0.098 local terms energy: -156.742725 where: bonds (distance) C4'-P energy: -29.702 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -29.453 flat angles P-C4'-P energy: -24.579 tors. eta vs tors. theta energy: -44.429 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: 3 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -483.824984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.824984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.838207 (E_RNA) where: Base-Base interactions energy: -328.021 where: short stacking energy: -145.752 Base-Backbone interact. energy: 0.615 local terms energy: -156.432290 where: bonds (distance) C4'-P energy: -29.658 bonds (distance) P-C4' energy: -31.311 flat angles C4'-P-C4' energy: -29.833 flat angles P-C4'-P energy: -23.947 tors. eta vs tors. theta energy: -41.684 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -472.766577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.766577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.888900 (E_RNA) where: Base-Base interactions energy: -323.854 where: short stacking energy: -152.707 Base-Backbone interact. energy: -0.007 local terms energy: -149.027464 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -23.479 flat angles C4'-P-C4' energy: -31.700 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: -46.303 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -468.990254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.990254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.990254 (E_RNA) where: Base-Base interactions energy: -316.445 where: short stacking energy: -146.594 Base-Backbone interact. energy: -0.027 local terms energy: -152.518944 where: bonds (distance) C4'-P energy: -26.813 bonds (distance) P-C4' energy: -29.933 flat angles C4'-P-C4' energy: -30.118 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: -44.313 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: 5, replica: 6 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -456.204024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.204024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.232063 (E_RNA) where: Base-Base interactions energy: -304.451 where: short stacking energy: -139.324 Base-Backbone interact. energy: -0.326 local terms energy: -151.455489 where: bonds (distance) C4'-P energy: -29.268 bonds (distance) P-C4' energy: -28.781 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: -41.659 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: 6, replica: 4 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -386.440084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.440084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.483517 (E_RNA) where: Base-Base interactions energy: -251.883 where: short stacking energy: -114.486 Base-Backbone interact. energy: -1.975 local terms energy: -132.625604 where: bonds (distance) C4'-P energy: -30.484 bonds (distance) P-C4' energy: -26.896 flat angles C4'-P-C4' energy: -29.970 flat angles P-C4'-P energy: -16.537 tors. eta vs tors. theta energy: -28.738 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: 7, replica: 7 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -393.519179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.519179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.662757 (E_RNA) where: Base-Base interactions energy: -269.575 where: short stacking energy: -119.926 Base-Backbone interact. energy: 0.217 local terms energy: -124.304591 where: bonds (distance) C4'-P energy: -22.227 bonds (distance) P-C4' energy: -23.804 flat angles C4'-P-C4' energy: -27.987 flat angles P-C4'-P energy: -19.711 tors. eta vs tors. theta energy: -30.576 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -386.542801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.542801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.817779 (E_RNA) where: Base-Base interactions energy: -258.960 where: short stacking energy: -118.674 Base-Backbone interact. energy: -0.053 local terms energy: -127.805243 where: bonds (distance) C4'-P energy: -26.573 bonds (distance) P-C4' energy: -24.436 flat angles C4'-P-C4' energy: -26.287 flat angles P-C4'-P energy: -17.596 tors. eta vs tors. theta energy: -32.913 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: 1 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -314.612408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.612408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.643028 (E_RNA) where: Base-Base interactions energy: -211.000 where: short stacking energy: -93.696 Base-Backbone interact. energy: -0.837 local terms energy: -102.805908 where: bonds (distance) C4'-P energy: -20.529 bonds (distance) P-C4' energy: -24.643 flat angles C4'-P-C4' energy: -24.087 flat angles P-C4'-P energy: -7.054 tors. eta vs tors. theta energy: -26.493 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: 56 Temperature: 1.350000 Total energy: -265.017234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.017234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.194120 (E_RNA) where: Base-Base interactions energy: -184.527 where: short stacking energy: -73.016 Base-Backbone interact. energy: -1.029 local terms energy: -79.638009 where: bonds (distance) C4'-P energy: -16.929 bonds (distance) P-C4' energy: -18.343 flat angles C4'-P-C4' energy: -18.707 flat angles P-C4'-P energy: -14.203 tors. eta vs tors. theta energy: -11.456 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: 8 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -484.862300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.862300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.865876 (E_RNA) where: Base-Base interactions energy: -325.923 where: short stacking energy: -154.082 Base-Backbone interact. energy: -0.640 local terms energy: -158.303212 where: bonds (distance) C4'-P energy: -30.285 bonds (distance) P-C4' energy: -30.254 flat angles C4'-P-C4' energy: -33.484 flat angles P-C4'-P energy: -22.090 tors. eta vs tors. theta energy: -42.190 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: 57 Temperature: 0.950000 Total energy: -476.139988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.139988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.505123 (E_RNA) where: Base-Base interactions energy: -328.733 where: short stacking energy: -161.381 Base-Backbone interact. energy: -0.296 local terms energy: -147.476102 where: bonds (distance) C4'-P energy: -24.212 bonds (distance) P-C4' energy: -24.582 flat angles C4'-P-C4' energy: -29.148 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -48.155 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -469.054368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.054368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.103714 (E_RNA) where: Base-Base interactions energy: -320.100 where: short stacking energy: -153.658 Base-Backbone interact. energy: -0.715 local terms energy: -148.288548 where: bonds (distance) C4'-P energy: -27.039 bonds (distance) P-C4' energy: -24.482 flat angles C4'-P-C4' energy: -30.724 flat angles P-C4'-P energy: -21.722 tors. eta vs tors. theta energy: -44.322 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -475.100946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.100946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.167414 (E_RNA) where: Base-Base interactions energy: -329.851 where: short stacking energy: -155.311 Base-Backbone interact. energy: -0.038 local terms energy: -145.277793 where: bonds (distance) C4'-P energy: -30.831 bonds (distance) P-C4' energy: -20.974 flat angles C4'-P-C4' energy: -27.306 flat angles P-C4'-P energy: -23.550 tors. eta vs tors. theta energy: -42.617 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: 6 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -454.399014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.399014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.459590 (E_RNA) where: Base-Base interactions energy: -313.370 where: short stacking energy: -145.696 Base-Backbone interact. energy: -0.003 local terms energy: -141.086985 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -20.267 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -45.817 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -416.431454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.431454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.596906 (E_RNA) where: Base-Base interactions energy: -285.343 where: short stacking energy: -130.493 Base-Backbone interact. energy: -0.270 local terms energy: -130.983731 where: bonds (distance) C4'-P energy: -26.410 bonds (distance) P-C4' energy: -23.789 flat angles C4'-P-C4' energy: -27.836 flat angles P-C4'-P energy: -15.841 tors. eta vs tors. theta energy: -37.109 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: 4 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -400.755962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.755962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.849974 (E_RNA) where: Base-Base interactions energy: -280.232 where: short stacking energy: -122.711 Base-Backbone interact. energy: -0.160 local terms energy: -120.458045 where: bonds (distance) C4'-P energy: -15.747 bonds (distance) P-C4' energy: -25.723 flat angles C4'-P-C4' energy: -28.016 flat angles P-C4'-P energy: -17.027 tors. eta vs tors. theta energy: -33.945 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -333.795312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.795312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.936163 (E_RNA) where: Base-Base interactions energy: -216.214 where: short stacking energy: -99.778 Base-Backbone interact. energy: -0.627 local terms energy: -117.094978 where: bonds (distance) C4'-P energy: -24.478 bonds (distance) P-C4' energy: -23.085 flat angles C4'-P-C4' energy: -24.234 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -23.101 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: 10 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -339.414306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.414306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.461058 (E_RNA) where: Base-Base interactions energy: -225.784 where: short stacking energy: -102.275 Base-Backbone interact. energy: -0.493 local terms energy: -113.183628 where: bonds (distance) C4'-P energy: -21.888 bonds (distance) P-C4' energy: -26.774 flat angles C4'-P-C4' energy: -19.858 flat angles P-C4'-P energy: -15.946 tors. eta vs tors. theta energy: -28.716 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -274.442909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.442909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.512205 (E_RNA) where: Base-Base interactions energy: -183.869 where: short stacking energy: -83.251 Base-Backbone interact. energy: 0.272 local terms energy: -90.915848 where: bonds (distance) C4'-P energy: -24.249 bonds (distance) P-C4' energy: -19.855 flat angles C4'-P-C4' energy: -25.030 flat angles P-C4'-P energy: -9.265 tors. eta vs tors. theta energy: -12.517 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -482.850243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.850243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.960286 (E_RNA) where: Base-Base interactions energy: -333.244 where: short stacking energy: -145.609 Base-Backbone interact. energy: -0.109 local terms energy: -149.607442 where: bonds (distance) C4'-P energy: -28.230 bonds (distance) P-C4' energy: -25.353 flat angles C4'-P-C4' energy: -33.160 flat angles P-C4'-P energy: -17.465 tors. eta vs tors. theta energy: -45.399 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: 2 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -483.394539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.394539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.420786 (E_RNA) where: Base-Base interactions energy: -336.533 where: short stacking energy: -160.535 Base-Backbone interact. energy: -0.649 local terms energy: -146.238467 where: bonds (distance) C4'-P energy: -22.956 bonds (distance) P-C4' energy: -27.919 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -18.985 tors. eta vs tors. theta energy: -45.605 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -475.910033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.910033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.944832 (E_RNA) where: Base-Base interactions energy: -327.996 where: short stacking energy: -158.393 Base-Backbone interact. energy: -0.101 local terms energy: -147.848156 where: bonds (distance) C4'-P energy: -28.197 bonds (distance) P-C4' energy: -20.804 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -21.050 tors. eta vs tors. theta energy: -46.143 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: 58 Temperature: 1.050000 Total energy: -465.797946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.797946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.805133 (E_RNA) where: Base-Base interactions energy: -320.532 where: short stacking energy: -143.420 Base-Backbone interact. energy: -0.022 local terms energy: -145.250229 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -25.999 flat angles C4'-P-C4' energy: -30.756 flat angles P-C4'-P energy: -20.800 tors. eta vs tors. theta energy: -44.913 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -455.374817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.374817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.393325 (E_RNA) where: Base-Base interactions energy: -309.863 where: short stacking energy: -141.140 Base-Backbone interact. energy: -0.095 local terms energy: -145.435304 where: bonds (distance) C4'-P energy: -25.723 bonds (distance) P-C4' energy: -28.005 flat angles C4'-P-C4' energy: -31.233 flat angles P-C4'-P energy: -13.646 tors. eta vs tors. theta energy: -46.828 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: 7 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -394.305325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.305325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.351005 (E_RNA) where: Base-Base interactions energy: -279.865 where: short stacking energy: -124.659 Base-Backbone interact. energy: -0.053 local terms energy: -114.432812 where: bonds (distance) C4'-P energy: -19.116 bonds (distance) P-C4' energy: -21.425 flat angles C4'-P-C4' energy: -23.359 flat angles P-C4'-P energy: -13.515 tors. eta vs tors. theta energy: -37.018 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: 4 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -399.445817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.445817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.855857 (E_RNA) where: Base-Base interactions energy: -266.386 where: short stacking energy: -126.185 Base-Backbone interact. energy: -0.125 local terms energy: -133.344586 where: bonds (distance) C4'-P energy: -24.552 bonds (distance) P-C4' energy: -30.093 flat angles C4'-P-C4' energy: -25.609 flat angles P-C4'-P energy: -15.194 tors. eta vs tors. theta energy: -37.896 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: 8, replica: 1 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -327.137963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.137963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.401308 (E_RNA) where: Base-Base interactions energy: -211.788 where: short stacking energy: -95.998 Base-Backbone interact. energy: -0.260 local terms energy: -115.353329 where: bonds (distance) C4'-P energy: -26.071 bonds (distance) P-C4' energy: -26.757 flat angles C4'-P-C4' energy: -24.095 flat angles P-C4'-P energy: -15.034 tors. eta vs tors. theta energy: -23.396 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -285.640799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.640799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.812364 (E_RNA) where: Base-Base interactions energy: -183.230 where: short stacking energy: -88.110 Base-Backbone interact. energy: 2.035 local terms energy: -104.617305 where: bonds (distance) C4'-P energy: -22.988 bonds (distance) P-C4' energy: -19.932 flat angles C4'-P-C4' energy: -24.474 flat angles P-C4'-P energy: -13.112 tors. eta vs tors. theta energy: -24.112 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -313.914582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.914582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.963824 (E_RNA) where: Base-Base interactions energy: -200.561 where: short stacking energy: -91.097 Base-Backbone interact. energy: -0.235 local terms energy: -113.168689 where: bonds (distance) C4'-P energy: -21.257 bonds (distance) P-C4' energy: -25.686 flat angles C4'-P-C4' energy: -25.792 flat angles P-C4'-P energy: -16.047 tors. eta vs tors. theta energy: -24.386 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: 8 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -486.466659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.466659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.511124 (E_RNA) where: Base-Base interactions energy: -328.657 where: short stacking energy: -148.990 Base-Backbone interact. energy: -0.029 local terms energy: -157.825284 where: bonds (distance) C4'-P energy: -29.541 bonds (distance) P-C4' energy: -28.237 flat angles C4'-P-C4' energy: -32.691 flat angles P-C4'-P energy: -22.300 tors. eta vs tors. theta energy: -45.056 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: 59 Temperature: 0.950000 Total energy: -472.933398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.933398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.975399 (E_RNA) where: Base-Base interactions energy: -331.257 where: short stacking energy: -149.582 Base-Backbone interact. energy: 0.383 local terms energy: -142.101274 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -29.271 flat angles P-C4'-P energy: -15.753 tors. eta vs tors. theta energy: -45.853 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: 59 Temperature: 1.000000 Total energy: -465.950679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.950679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.962008 (E_RNA) where: Base-Base interactions energy: -319.427 where: short stacking energy: -146.769 Base-Backbone interact. energy: -0.013 local terms energy: -146.521982 where: bonds (distance) C4'-P energy: -25.165 bonds (distance) P-C4' energy: -25.872 flat angles C4'-P-C4' energy: -31.923 flat angles P-C4'-P energy: -19.447 tors. eta vs tors. theta energy: -44.115 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -470.127853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.127853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.158969 (E_RNA) where: Base-Base interactions energy: -321.379 where: short stacking energy: -150.661 Base-Backbone interact. energy: -0.068 local terms energy: -148.712207 where: bonds (distance) C4'-P energy: -25.901 bonds (distance) P-C4' energy: -30.044 flat angles C4'-P-C4' energy: -29.648 flat angles P-C4'-P energy: -16.543 tors. eta vs tors. theta energy: -46.576 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: 59 Temperature: 1.100000 Total energy: -451.425181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.425181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.437527 (E_RNA) where: Base-Base interactions energy: -313.635 where: short stacking energy: -139.413 Base-Backbone interact. energy: -1.047 local terms energy: -136.754981 where: bonds (distance) C4'-P energy: -23.795 bonds (distance) P-C4' energy: -28.169 flat angles C4'-P-C4' energy: -24.529 flat angles P-C4'-P energy: -17.045 tors. eta vs tors. theta energy: -43.217 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: 4 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -403.153625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.153625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.202569 (E_RNA) where: Base-Base interactions energy: -278.700 where: short stacking energy: -127.401 Base-Backbone interact. energy: -0.399 local terms energy: -124.103533 where: bonds (distance) C4'-P energy: -20.201 bonds (distance) P-C4' energy: -22.447 flat angles C4'-P-C4' energy: -27.364 flat angles P-C4'-P energy: -18.461 tors. eta vs tors. theta energy: -35.630 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: 59 Temperature: 1.200000 Total energy: -394.895506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.895506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.112240 (E_RNA) where: Base-Base interactions energy: -271.720 where: short stacking energy: -122.956 Base-Backbone interact. energy: -0.261 local terms energy: -123.130946 where: bonds (distance) C4'-P energy: -28.133 bonds (distance) P-C4' energy: -16.594 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -12.418 tors. eta vs tors. theta energy: -35.492 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: 8, replica: 1 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -318.209975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.209975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.256053 (E_RNA) where: Base-Base interactions energy: -216.233 where: short stacking energy: -100.013 Base-Backbone interact. energy: -0.365 local terms energy: -101.657708 where: bonds (distance) C4'-P energy: -15.104 bonds (distance) P-C4' energy: -18.833 flat angles C4'-P-C4' energy: -28.291 flat angles P-C4'-P energy: -17.851 tors. eta vs tors. theta energy: -21.580 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -275.791884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.791884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.816755 (E_RNA) where: Base-Base interactions energy: -175.386 where: short stacking energy: -81.740 Base-Backbone interact. energy: -0.386 local terms energy: -100.044826 where: bonds (distance) C4'-P energy: -24.704 bonds (distance) P-C4' energy: -26.411 flat angles C4'-P-C4' energy: -17.396 flat angles P-C4'-P energy: -14.541 tors. eta vs tors. theta energy: -16.993 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -283.849740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.849740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.879038 (E_RNA) where: Base-Base interactions energy: -187.456 where: short stacking energy: -77.794 Base-Backbone interact. energy: -0.952 local terms energy: -95.471193 where: bonds (distance) C4'-P energy: -15.753 bonds (distance) P-C4' energy: -21.334 flat angles C4'-P-C4' energy: -23.464 flat angles P-C4'-P energy: -17.439 tors. eta vs tors. theta energy: -17.482 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -483.364594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.364594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.379020 (E_RNA) where: Base-Base interactions energy: -340.112 where: short stacking energy: -162.016 Base-Backbone interact. energy: -0.072 local terms energy: -143.194420 where: bonds (distance) C4'-P energy: -27.337 bonds (distance) P-C4' energy: -22.951 flat angles C4'-P-C4' energy: -31.946 flat angles P-C4'-P energy: -18.455 tors. eta vs tors. theta energy: -42.506 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: 8 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -487.757986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.757986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.766315 (E_RNA) where: Base-Base interactions energy: -323.512 where: short stacking energy: -143.595 Base-Backbone interact. energy: -0.006 local terms energy: -164.247875 where: bonds (distance) C4'-P energy: -32.270 bonds (distance) P-C4' energy: -29.333 flat angles C4'-P-C4' energy: -30.866 flat angles P-C4'-P energy: -26.004 tors. eta vs tors. theta energy: -45.774 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: 6 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -483.433359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.433359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.433359 (E_RNA) where: Base-Base interactions energy: -333.640 where: short stacking energy: -150.348 Base-Backbone interact. energy: -0.004 local terms energy: -149.789328 where: bonds (distance) C4'-P energy: -24.581 bonds (distance) P-C4' energy: -29.816 flat angles C4'-P-C4' energy: -32.620 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -40.766 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: 4, replica: 3 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -469.068317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.068317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.188237 (E_RNA) where: Base-Base interactions energy: -325.955 where: short stacking energy: -148.776 Base-Backbone interact. energy: -0.341 local terms energy: -142.892226 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -28.070 flat angles C4'-P-C4' energy: -30.287 flat angles P-C4'-P energy: -19.050 tors. eta vs tors. theta energy: -44.960 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: 5 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -450.100642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.100642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.100642 (E_RNA) where: Base-Base interactions energy: -300.775 where: short stacking energy: -142.782 Base-Backbone interact. energy: -0.236 local terms energy: -149.090032 where: bonds (distance) C4'-P energy: -26.009 bonds (distance) P-C4' energy: -22.024 flat angles C4'-P-C4' energy: -33.807 flat angles P-C4'-P energy: -24.104 tors. eta vs tors. theta energy: -43.146 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: 6, replica: 4 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -424.866486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.866486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.000354 (E_RNA) where: Base-Base interactions energy: -294.386 where: short stacking energy: -130.640 Base-Backbone interact. energy: 0.404 local terms energy: -131.018755 where: bonds (distance) C4'-P energy: -24.046 bonds (distance) P-C4' energy: -24.314 flat angles C4'-P-C4' energy: -26.221 flat angles P-C4'-P energy: -20.984 tors. eta vs tors. theta energy: -35.454 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -388.331799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.331799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.614893 (E_RNA) where: Base-Base interactions energy: -264.389 where: short stacking energy: -121.036 Base-Backbone interact. energy: -0.157 local terms energy: -124.069055 where: bonds (distance) C4'-P energy: -28.329 bonds (distance) P-C4' energy: -18.950 flat angles C4'-P-C4' energy: -26.803 flat angles P-C4'-P energy: -19.357 tors. eta vs tors. theta energy: -30.629 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: 1 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -284.513506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.513506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.823196 (E_RNA) where: Base-Base interactions energy: -183.506 where: short stacking energy: -74.930 Base-Backbone interact. energy: -0.258 local terms energy: -101.058940 where: bonds (distance) C4'-P energy: -20.893 bonds (distance) P-C4' energy: -24.559 flat angles C4'-P-C4' energy: -23.295 flat angles P-C4'-P energy: -19.778 tors. eta vs tors. theta energy: -12.534 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: 9, replica: 10 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -281.575381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.575381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.606825 (E_RNA) where: Base-Base interactions energy: -184.645 where: short stacking energy: -72.314 Base-Backbone interact. energy: 2.056 local terms energy: -99.018153 where: bonds (distance) C4'-P energy: -19.410 bonds (distance) P-C4' energy: -22.534 flat angles C4'-P-C4' energy: -25.447 flat angles P-C4'-P energy: -21.747 tors. eta vs tors. theta energy: -9.881 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: 60 Temperature: 1.350000 Total energy: -303.247645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.247645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.376236 (E_RNA) where: Base-Base interactions energy: -205.177 where: short stacking energy: -97.813 Base-Backbone interact. energy: -0.193 local terms energy: -98.006322 where: bonds (distance) C4'-P energy: -16.911 bonds (distance) P-C4' energy: -26.222 flat angles C4'-P-C4' energy: -18.915 flat angles P-C4'-P energy: -15.071 tors. eta vs tors. theta energy: -20.887 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -491.881960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.881960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.881960 (E_RNA) where: Base-Base interactions energy: -329.963 where: short stacking energy: -154.263 Base-Backbone interact. energy: -1.226 local terms energy: -160.692709 where: bonds (distance) C4'-P energy: -28.361 bonds (distance) P-C4' energy: -30.000 flat angles C4'-P-C4' energy: -34.350 flat angles P-C4'-P energy: -24.489 tors. eta vs tors. theta energy: -43.492 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -482.228893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.228893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.228893 (E_RNA) where: Base-Base interactions energy: -333.752 where: short stacking energy: -156.277 Base-Backbone interact. energy: -0.031 local terms energy: -148.445853 where: bonds (distance) C4'-P energy: -26.924 bonds (distance) P-C4' energy: -24.393 flat angles C4'-P-C4' energy: -34.368 flat angles P-C4'-P energy: -19.740 tors. eta vs tors. theta energy: -43.020 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -468.562931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.562931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.562931 (E_RNA) where: Base-Base interactions energy: -320.572 where: short stacking energy: -151.224 Base-Backbone interact. energy: -0.140 local terms energy: -147.850858 where: bonds (distance) C4'-P energy: -25.467 bonds (distance) P-C4' energy: -28.315 flat angles C4'-P-C4' energy: -26.459 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -45.148 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -472.075345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.075345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.163364 (E_RNA) where: Base-Base interactions energy: -328.528 where: short stacking energy: -147.191 Base-Backbone interact. energy: -0.618 local terms energy: -143.016399 where: bonds (distance) C4'-P energy: -20.549 bonds (distance) P-C4' energy: -30.926 flat angles C4'-P-C4' energy: -27.448 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: -41.953 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: 61 Temperature: 1.100000 Total energy: -433.679282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.679282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.736039 (E_RNA) where: Base-Base interactions energy: -297.133 where: short stacking energy: -132.827 Base-Backbone interact. energy: -0.100 local terms energy: -136.502932 where: bonds (distance) C4'-P energy: -24.528 bonds (distance) P-C4' energy: -27.644 flat angles C4'-P-C4' energy: -27.858 flat angles P-C4'-P energy: -18.372 tors. eta vs tors. theta energy: -38.100 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: 4 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -423.545440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.545440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.545440 (E_RNA) where: Base-Base interactions energy: -284.352 where: short stacking energy: -128.425 Base-Backbone interact. energy: -0.402 local terms energy: -138.792029 where: bonds (distance) C4'-P energy: -19.586 bonds (distance) P-C4' energy: -27.973 flat angles C4'-P-C4' energy: -29.639 flat angles P-C4'-P energy: -19.028 tors. eta vs tors. theta energy: -42.566 Dist. restrs. and SS energy: 0.000 (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: 61 Temperature: 1.200000 Total energy: -411.205038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.205038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.446828 (E_RNA) where: Base-Base interactions energy: -293.509 where: short stacking energy: -130.627 Base-Backbone interact. energy: -0.056 local terms energy: -117.882000 where: bonds (distance) C4'-P energy: -24.013 bonds (distance) P-C4' energy: -15.166 flat angles C4'-P-C4' energy: -25.567 flat angles P-C4'-P energy: -14.452 tors. eta vs tors. theta energy: -38.685 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: 10 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -295.984994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.984994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.319473 (E_RNA) where: Base-Base interactions energy: -192.923 where: short stacking energy: -84.887 Base-Backbone interact. energy: -0.193 local terms energy: -103.204070 where: bonds (distance) C4'-P energy: -15.464 bonds (distance) P-C4' energy: -26.398 flat angles C4'-P-C4' energy: -24.587 flat angles P-C4'-P energy: -18.860 tors. eta vs tors. theta energy: -17.895 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: 1 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -294.924585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.924585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.170109 (E_RNA) where: Base-Base interactions energy: -182.360 where: short stacking energy: -86.575 Base-Backbone interact. energy: -0.507 local terms energy: -112.302642 where: bonds (distance) C4'-P energy: -26.884 bonds (distance) P-C4' energy: -26.756 flat angles C4'-P-C4' energy: -28.522 flat angles P-C4'-P energy: -14.017 tors. eta vs tors. theta energy: -16.124 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: 9 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -289.897226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.897226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.925318 (E_RNA) where: Base-Base interactions energy: -188.236 where: short stacking energy: -90.856 Base-Backbone interact. energy: 1.849 local terms energy: -103.538078 where: bonds (distance) C4'-P energy: -18.944 bonds (distance) P-C4' energy: -25.402 flat angles C4'-P-C4' energy: -23.298 flat angles P-C4'-P energy: -15.194 tors. eta vs tors. theta energy: -20.700 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -490.652768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.652768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.750526 (E_RNA) where: Base-Base interactions energy: -335.939 where: short stacking energy: -156.630 Base-Backbone interact. energy: 0.569 local terms energy: -155.380391 where: bonds (distance) C4'-P energy: -26.819 bonds (distance) P-C4' energy: -27.859 flat angles C4'-P-C4' energy: -31.567 flat angles P-C4'-P energy: -25.793 tors. eta vs tors. theta energy: -43.344 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: 6 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -473.608582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.608582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.865146 (E_RNA) where: Base-Base interactions energy: -326.907 where: short stacking energy: -153.872 Base-Backbone interact. energy: 0.851 local terms energy: -147.809180 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -25.767 flat angles C4'-P-C4' energy: -29.794 flat angles P-C4'-P energy: -19.280 tors. eta vs tors. theta energy: -46.450 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -466.615327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.615327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.664040 (E_RNA) where: Base-Base interactions energy: -325.586 where: short stacking energy: -143.496 Base-Backbone interact. energy: -0.003 local terms energy: -141.074671 where: bonds (distance) C4'-P energy: -25.449 bonds (distance) P-C4' energy: -27.153 flat angles C4'-P-C4' energy: -31.502 flat angles P-C4'-P energy: -16.345 tors. eta vs tors. theta energy: -40.626 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: 8 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -464.343570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.343570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.375779 (E_RNA) where: Base-Base interactions energy: -317.601 where: short stacking energy: -143.138 Base-Backbone interact. energy: -0.028 local terms energy: -146.747327 where: bonds (distance) C4'-P energy: -26.394 bonds (distance) P-C4' energy: -24.311 flat angles C4'-P-C4' energy: -28.907 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -46.131 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: 4 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -432.068412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.068412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.124876 (E_RNA) where: Base-Base interactions energy: -297.560 where: short stacking energy: -139.334 Base-Backbone interact. energy: -0.281 local terms energy: -134.283930 where: bonds (distance) C4'-P energy: -19.628 bonds (distance) P-C4' energy: -28.840 flat angles C4'-P-C4' energy: -29.417 flat angles P-C4'-P energy: -20.631 tors. eta vs tors. theta energy: -35.768 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -402.378824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.378824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.534329 (E_RNA) where: Base-Base interactions energy: -268.420 where: short stacking energy: -128.559 Base-Backbone interact. energy: -0.586 local terms energy: -133.527995 where: bonds (distance) C4'-P energy: -24.845 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -32.677 flat angles P-C4'-P energy: -16.803 tors. eta vs tors. theta energy: -34.357 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -365.746371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.746371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.847233 (E_RNA) where: Base-Base interactions energy: -245.836 where: short stacking energy: -112.002 Base-Backbone interact. energy: -0.305 local terms energy: -119.705662 where: bonds (distance) C4'-P energy: -26.229 bonds (distance) P-C4' energy: -22.929 flat angles C4'-P-C4' energy: -19.375 flat angles P-C4'-P energy: -16.912 tors. eta vs tors. theta energy: -34.261 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: 62 Temperature: 1.250000 Total energy: -296.966319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.966319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.967816 (E_RNA) where: Base-Base interactions energy: -199.692 where: short stacking energy: -92.296 Base-Backbone interact. energy: 1.247 local terms energy: -98.523498 where: bonds (distance) C4'-P energy: -18.778 bonds (distance) P-C4' energy: -24.658 flat angles C4'-P-C4' energy: -24.220 flat angles P-C4'-P energy: -14.386 tors. eta vs tors. theta energy: -16.482 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -321.193375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.193375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.370057 (E_RNA) where: Base-Base interactions energy: -215.392 where: short stacking energy: -97.628 Base-Backbone interact. energy: -0.422 local terms energy: -105.556380 where: bonds (distance) C4'-P energy: -23.671 bonds (distance) P-C4' energy: -29.553 flat angles C4'-P-C4' energy: -14.657 flat angles P-C4'-P energy: -15.226 tors. eta vs tors. theta energy: -22.449 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: 62 Temperature: 1.350000 Total energy: -311.915620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.915620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.060071 (E_RNA) where: Base-Base interactions energy: -208.422 where: short stacking energy: -101.956 Base-Backbone interact. energy: -0.091 local terms energy: -103.546594 where: bonds (distance) C4'-P energy: -20.665 bonds (distance) P-C4' energy: -20.355 flat angles C4'-P-C4' energy: -21.063 flat angles P-C4'-P energy: -15.736 tors. eta vs tors. theta energy: -25.728 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -479.764861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.764861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.836313 (E_RNA) where: Base-Base interactions energy: -321.984 where: short stacking energy: -145.001 Base-Backbone interact. energy: -0.576 local terms energy: -157.276221 where: bonds (distance) C4'-P energy: -28.181 bonds (distance) P-C4' energy: -28.134 flat angles C4'-P-C4' energy: -32.391 flat angles P-C4'-P energy: -24.892 tors. eta vs tors. theta energy: -43.677 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: 3 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -479.803123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.803123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.905221 (E_RNA) where: Base-Base interactions energy: -329.518 where: short stacking energy: -150.451 Base-Backbone interact. energy: -0.079 local terms energy: -150.308148 where: bonds (distance) C4'-P energy: -25.396 bonds (distance) P-C4' energy: -27.930 flat angles C4'-P-C4' energy: -28.894 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -44.781 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: 63 Temperature: 1.000000 Total energy: -474.582423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.582423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.661850 (E_RNA) where: Base-Base interactions energy: -319.548 where: short stacking energy: -143.228 Base-Backbone interact. energy: -0.795 local terms energy: -154.318804 where: bonds (distance) C4'-P energy: -25.963 bonds (distance) P-C4' energy: -29.006 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: -44.297 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: 8 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -473.057161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.057161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.067120 (E_RNA) where: Base-Base interactions energy: -334.153 where: short stacking energy: -149.016 Base-Backbone interact. energy: -0.011 local terms energy: -138.903206 where: bonds (distance) C4'-P energy: -17.296 bonds (distance) P-C4' energy: -27.299 flat angles C4'-P-C4' energy: -30.953 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -41.358 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: 63 Temperature: 1.100000 Total energy: -469.853893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.853893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.978144 (E_RNA) where: Base-Base interactions energy: -327.884 where: short stacking energy: -153.382 Base-Backbone interact. energy: -0.001 local terms energy: -142.093349 where: bonds (distance) C4'-P energy: -19.450 bonds (distance) P-C4' energy: -27.493 flat angles C4'-P-C4' energy: -33.205 flat angles P-C4'-P energy: -16.063 tors. eta vs tors. theta energy: -45.882 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: 5 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -417.391899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.391899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.531043 (E_RNA) where: Base-Base interactions energy: -280.344 where: short stacking energy: -135.342 Base-Backbone interact. energy: -0.102 local terms energy: -137.084381 where: bonds (distance) C4'-P energy: -19.653 bonds (distance) P-C4' energy: -32.236 flat angles C4'-P-C4' energy: -30.258 flat angles P-C4'-P energy: -20.036 tors. eta vs tors. theta energy: -34.901 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -391.351242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.351242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.436240 (E_RNA) where: Base-Base interactions energy: -258.820 where: short stacking energy: -120.345 Base-Backbone interact. energy: -0.961 local terms energy: -131.654946 where: bonds (distance) C4'-P energy: -24.742 bonds (distance) P-C4' energy: -21.253 flat angles C4'-P-C4' energy: -25.712 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -40.234 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: 10 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -316.781650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.781650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.999596 (E_RNA) where: Base-Base interactions energy: -212.656 where: short stacking energy: -99.212 Base-Backbone interact. energy: -0.645 local terms energy: -103.698834 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -20.791 flat angles C4'-P-C4' energy: -22.579 flat angles P-C4'-P energy: -17.105 tors. eta vs tors. theta energy: -20.765 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: 1 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -322.346012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.346012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.419115 (E_RNA) where: Base-Base interactions energy: -228.675 where: short stacking energy: -102.266 Base-Backbone interact. energy: -0.229 local terms energy: -93.514900 where: bonds (distance) C4'-P energy: -14.649 bonds (distance) P-C4' energy: -25.669 flat angles C4'-P-C4' energy: -22.182 flat angles P-C4'-P energy: -13.629 tors. eta vs tors. theta energy: -17.386 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: 63 Temperature: 1.350000 Total energy: -301.016496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.016496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.231434 (E_RNA) where: Base-Base interactions energy: -200.350 where: short stacking energy: -87.513 Base-Backbone interact. energy: -0.323 local terms energy: -100.557944 where: bonds (distance) C4'-P energy: -24.594 bonds (distance) P-C4' energy: -22.140 flat angles C4'-P-C4' energy: -25.064 flat angles P-C4'-P energy: -8.545 tors. eta vs tors. theta energy: -20.215 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: 1, replica: 3 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -479.374646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.374646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.455847 (E_RNA) where: Base-Base interactions energy: -328.182 where: short stacking energy: -144.280 Base-Backbone interact. energy: -0.577 local terms energy: -150.696731 where: bonds (distance) C4'-P energy: -28.378 bonds (distance) P-C4' energy: -25.782 flat angles C4'-P-C4' energy: -31.148 flat angles P-C4'-P energy: -22.835 tors. eta vs tors. theta energy: -42.554 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -468.105645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.105645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.130116 (E_RNA) where: Base-Base interactions energy: -330.917 where: short stacking energy: -147.727 Base-Backbone interact. energy: -0.018 local terms energy: -137.194960 where: bonds (distance) C4'-P energy: -29.065 bonds (distance) P-C4' energy: -21.207 flat angles C4'-P-C4' energy: -28.997 flat angles P-C4'-P energy: -20.822 tors. eta vs tors. theta energy: -37.104 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -477.214020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.214020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.283345 (E_RNA) where: Base-Base interactions energy: -322.893 where: short stacking energy: -145.650 Base-Backbone interact. energy: -1.262 local terms energy: -153.129121 where: bonds (distance) C4'-P energy: -27.835 bonds (distance) P-C4' energy: -30.053 flat angles C4'-P-C4' energy: -32.190 flat angles P-C4'-P energy: -20.393 tors. eta vs tors. theta energy: -42.658 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: 64 Temperature: 1.050000 Total energy: -420.928672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.928672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.007170 (E_RNA) where: Base-Base interactions energy: -290.082 where: short stacking energy: -134.937 Base-Backbone interact. energy: -0.155 local terms energy: -130.770139 where: bonds (distance) C4'-P energy: -19.792 bonds (distance) P-C4' energy: -29.769 flat angles C4'-P-C4' energy: -30.807 flat angles P-C4'-P energy: -14.690 tors. eta vs tors. theta energy: -35.712 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: 4 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -449.601871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.601871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.745820 (E_RNA) where: Base-Base interactions energy: -306.584 where: short stacking energy: -139.927 Base-Backbone interact. energy: -0.655 local terms energy: -142.506679 where: bonds (distance) C4'-P energy: -25.318 bonds (distance) P-C4' energy: -27.015 flat angles C4'-P-C4' energy: -29.582 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -39.172 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: 5 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -408.214506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.214506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.220531 (E_RNA) where: Base-Base interactions energy: -279.380 where: short stacking energy: -127.329 Base-Backbone interact. energy: -0.444 local terms energy: -128.396082 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -27.147 flat angles C4'-P-C4' energy: -26.401 flat angles P-C4'-P energy: -16.264 tors. eta vs tors. theta energy: -32.832 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: 7, replica: 10 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -321.150863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.150863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.972620 (E_RNA) where: Base-Base interactions energy: -207.851 where: short stacking energy: -97.193 Base-Backbone interact. energy: 0.450 local terms energy: -114.571690 where: bonds (distance) C4'-P energy: -23.577 bonds (distance) P-C4' energy: -28.262 flat angles C4'-P-C4' energy: -28.577 flat angles P-C4'-P energy: -12.129 tors. eta vs tors. theta energy: -22.027 Dist. restrs. and SS energy: 0.822 (S_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: 64 Temperature: 1.250000 Total energy: -357.667877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.667877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.874624 (E_RNA) where: Base-Base interactions energy: -237.670 where: short stacking energy: -125.060 Base-Backbone interact. energy: -1.804 local terms energy: -118.400978 where: bonds (distance) C4'-P energy: -23.733 bonds (distance) P-C4' energy: -21.501 flat angles C4'-P-C4' energy: -27.088 flat angles P-C4'-P energy: -14.026 tors. eta vs tors. theta energy: -32.053 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: 9, replica: 1 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -338.230239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.230239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.282585 (E_RNA) where: Base-Base interactions energy: -221.252 where: short stacking energy: -104.191 Base-Backbone interact. energy: -0.317 local terms energy: -116.713391 where: bonds (distance) C4'-P energy: -17.766 bonds (distance) P-C4' energy: -19.363 flat angles C4'-P-C4' energy: -29.291 flat angles P-C4'-P energy: -22.291 tors. eta vs tors. theta energy: -28.002 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: 64 Temperature: 1.350000 Total energy: -295.475254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.475254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.692611 (E_RNA) where: Base-Base interactions energy: -188.638 where: short stacking energy: -83.339 Base-Backbone interact. energy: 0.768 local terms energy: -107.822727 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -21.680 flat angles C4'-P-C4' energy: -29.999 flat angles P-C4'-P energy: -12.062 tors. eta vs tors. theta energy: -20.576 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: 3 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -485.756346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.756346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.771839 (E_RNA) where: Base-Base interactions energy: -342.328 where: short stacking energy: -149.533 Base-Backbone interact. energy: -0.013 local terms energy: -143.430192 where: bonds (distance) C4'-P energy: -27.590 bonds (distance) P-C4' energy: -23.949 flat angles C4'-P-C4' energy: -29.706 flat angles P-C4'-P energy: -19.759 tors. eta vs tors. theta energy: -42.426 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -486.187200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.187200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.198535 (E_RNA) where: Base-Base interactions energy: -335.745 where: short stacking energy: -162.041 Base-Backbone interact. energy: -0.482 local terms energy: -149.971740 where: bonds (distance) C4'-P energy: -26.420 bonds (distance) P-C4' energy: -27.871 flat angles C4'-P-C4' energy: -28.144 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -44.340 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: 2 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -470.741215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.741215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.741215 (E_RNA) where: Base-Base interactions energy: -322.814 where: short stacking energy: -150.284 Base-Backbone interact. energy: -2.085 local terms energy: -145.842384 where: bonds (distance) C4'-P energy: -23.025 bonds (distance) P-C4' energy: -27.535 flat angles C4'-P-C4' energy: -25.123 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -45.801 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: 4 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -469.929130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.929130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.079330 (E_RNA) where: Base-Base interactions energy: -326.996 where: short stacking energy: -147.853 Base-Backbone interact. energy: -0.175 local terms energy: -142.907839 where: bonds (distance) C4'-P energy: -20.752 bonds (distance) P-C4' energy: -31.518 flat angles C4'-P-C4' energy: -30.329 flat angles P-C4'-P energy: -17.182 tors. eta vs tors. theta energy: -43.128 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -420.508461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.508461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.721741 (E_RNA) where: Base-Base interactions energy: -279.591 where: short stacking energy: -122.945 Base-Backbone interact. energy: -0.010 local terms energy: -141.120735 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -26.674 flat angles C4'-P-C4' energy: -30.838 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -38.327 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -406.549317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.549317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.622996 (E_RNA) where: Base-Base interactions energy: -280.968 where: short stacking energy: -121.714 Base-Backbone interact. energy: 2.240 local terms energy: -127.894562 where: bonds (distance) C4'-P energy: -23.940 bonds (distance) P-C4' energy: -23.251 flat angles C4'-P-C4' energy: -28.701 flat angles P-C4'-P energy: -18.284 tors. eta vs tors. theta energy: -33.718 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -298.256841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.256841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.275876 (E_RNA) where: Base-Base interactions energy: -196.345 where: short stacking energy: -91.305 Base-Backbone interact. energy: 3.633 local terms energy: -105.564233 where: bonds (distance) C4'-P energy: -22.267 bonds (distance) P-C4' energy: -28.001 flat angles C4'-P-C4' energy: -23.488 flat angles P-C4'-P energy: -16.086 tors. eta vs tors. theta energy: -15.722 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -311.403359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.403359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.432711 (E_RNA) where: Base-Base interactions energy: -206.561 where: short stacking energy: -94.585 Base-Backbone interact. energy: -0.483 local terms energy: -104.387802 where: bonds (distance) C4'-P energy: -24.963 bonds (distance) P-C4' energy: -21.799 flat angles C4'-P-C4' energy: -25.373 flat angles P-C4'-P energy: -13.083 tors. eta vs tors. theta energy: -19.169 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: 7 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -326.782510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.782510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.839638 (E_RNA) where: Base-Base interactions energy: -226.847 where: short stacking energy: -97.812 Base-Backbone interact. energy: -0.184 local terms energy: -99.808978 where: bonds (distance) C4'-P energy: -27.193 bonds (distance) P-C4' energy: -15.952 flat angles C4'-P-C4' energy: -22.423 flat angles P-C4'-P energy: -16.353 tors. eta vs tors. theta energy: -17.889 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: 65 Temperature: 1.350000 Total energy: -300.701582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.701582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.710021 (E_RNA) where: Base-Base interactions energy: -201.707 where: short stacking energy: -94.481 Base-Backbone interact. energy: -0.195 local terms energy: -98.807713 where: bonds (distance) C4'-P energy: -25.008 bonds (distance) P-C4' energy: -17.649 flat angles C4'-P-C4' energy: -21.110 flat angles P-C4'-P energy: -17.366 tors. eta vs tors. theta energy: -17.676 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: 3 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -488.087762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.087762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.191775 (E_RNA) where: Base-Base interactions energy: -344.857 where: short stacking energy: -157.742 Base-Backbone interact. energy: -0.683 local terms energy: -142.651416 where: bonds (distance) C4'-P energy: -29.454 bonds (distance) P-C4' energy: -18.590 flat angles C4'-P-C4' energy: -29.104 flat angles P-C4'-P energy: -20.161 tors. eta vs tors. theta energy: -45.342 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -482.071075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.071075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.179460 (E_RNA) where: Base-Base interactions energy: -329.173 where: short stacking energy: -145.386 Base-Backbone interact. energy: -0.732 local terms energy: -152.274325 where: bonds (distance) C4'-P energy: -29.905 bonds (distance) P-C4' energy: -27.457 flat angles C4'-P-C4' energy: -29.406 flat angles P-C4'-P energy: -20.031 tors. eta vs tors. theta energy: -45.475 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -469.825178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.825178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.853009 (E_RNA) where: Base-Base interactions energy: -315.386 where: short stacking energy: -138.787 Base-Backbone interact. energy: -0.132 local terms energy: -154.335118 where: bonds (distance) C4'-P energy: -28.949 bonds (distance) P-C4' energy: -29.485 flat angles C4'-P-C4' energy: -32.593 flat angles P-C4'-P energy: -19.150 tors. eta vs tors. theta energy: -44.159 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: 2 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -467.228584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.228584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.336298 (E_RNA) where: Base-Base interactions energy: -320.859 where: short stacking energy: -148.886 Base-Backbone interact. energy: -1.497 local terms energy: -144.979937 where: bonds (distance) C4'-P energy: -18.873 bonds (distance) P-C4' energy: -22.167 flat angles C4'-P-C4' energy: -30.344 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -49.488 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: 8 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -442.615930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.615930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.659155 (E_RNA) where: Base-Base interactions energy: -301.560 where: short stacking energy: -141.568 Base-Backbone interact. energy: -0.247 local terms energy: -140.851756 where: bonds (distance) C4'-P energy: -25.823 bonds (distance) P-C4' energy: -22.694 flat angles C4'-P-C4' energy: -27.451 flat angles P-C4'-P energy: -20.515 tors. eta vs tors. theta energy: -44.368 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -403.483374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.483374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.602596 (E_RNA) where: Base-Base interactions energy: -268.330 where: short stacking energy: -124.837 Base-Backbone interact. energy: -0.118 local terms energy: -135.154295 where: bonds (distance) C4'-P energy: -27.032 bonds (distance) P-C4' energy: -23.102 flat angles C4'-P-C4' energy: -32.190 flat angles P-C4'-P energy: -19.825 tors. eta vs tors. theta energy: -33.005 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -322.463380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.463380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.804147 (E_RNA) where: Base-Base interactions energy: -204.323 where: short stacking energy: -102.894 Base-Backbone interact. energy: -0.492 local terms energy: -117.989920 where: bonds (distance) C4'-P energy: -31.019 bonds (distance) P-C4' energy: -22.269 flat angles C4'-P-C4' energy: -20.625 flat angles P-C4'-P energy: -12.655 tors. eta vs tors. theta energy: -31.422 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -344.009532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.009532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.017095 (E_RNA) where: Base-Base interactions energy: -237.322 where: short stacking energy: -113.197 Base-Backbone interact. energy: -0.082 local terms energy: -106.613952 where: bonds (distance) C4'-P energy: -18.261 bonds (distance) P-C4' energy: -17.135 flat angles C4'-P-C4' energy: -24.706 flat angles P-C4'-P energy: -19.874 tors. eta vs tors. theta energy: -26.639 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: 66 Temperature: 1.300000 Total energy: -322.674993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.674993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.685701 (E_RNA) where: Base-Base interactions energy: -216.429 where: short stacking energy: -93.758 Base-Backbone interact. energy: -0.676 local terms energy: -105.581156 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -19.253 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -13.361 tors. eta vs tors. theta energy: -17.760 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -304.974459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.974459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.067195 (E_RNA) where: Base-Base interactions energy: -193.389 where: short stacking energy: -78.859 Base-Backbone interact. energy: -0.443 local terms energy: -111.235254 where: bonds (distance) C4'-P energy: -25.081 bonds (distance) P-C4' energy: -24.788 flat angles C4'-P-C4' energy: -24.352 flat angles P-C4'-P energy: -17.252 tors. eta vs tors. theta energy: -19.763 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -486.335189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.335189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.340775 (E_RNA) where: Base-Base interactions energy: -335.238 where: short stacking energy: -151.251 Base-Backbone interact. energy: -0.096 local terms energy: -151.006987 where: bonds (distance) C4'-P energy: -23.926 bonds (distance) P-C4' energy: -28.381 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -24.990 tors. eta vs tors. theta energy: -43.781 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: 67 Temperature: 0.950000 Total energy: -482.418303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.418303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.427014 (E_RNA) where: Base-Base interactions energy: -338.801 where: short stacking energy: -154.391 Base-Backbone interact. energy: -0.052 local terms energy: -143.573795 where: bonds (distance) C4'-P energy: -26.336 bonds (distance) P-C4' energy: -24.307 flat angles C4'-P-C4' energy: -27.278 flat angles P-C4'-P energy: -20.822 tors. eta vs tors. theta energy: -44.831 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: 4 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -472.807366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.807366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.889320 (E_RNA) where: Base-Base interactions energy: -326.159 where: short stacking energy: -149.677 Base-Backbone interact. energy: -0.319 local terms energy: -146.411818 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -24.763 flat angles C4'-P-C4' energy: -30.396 flat angles P-C4'-P energy: -20.392 tors. eta vs tors. theta energy: -46.733 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: 2 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -457.757738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.757738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.774625 (E_RNA) where: Base-Base interactions energy: -326.965 where: short stacking energy: -145.162 Base-Backbone interact. energy: -0.102 local terms energy: -130.707840 where: bonds (distance) C4'-P energy: -23.124 bonds (distance) P-C4' energy: -18.798 flat angles C4'-P-C4' energy: -26.633 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -39.404 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: 8 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -464.698064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.698064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.703120 (E_RNA) where: Base-Base interactions energy: -319.879 where: short stacking energy: -143.398 Base-Backbone interact. energy: -0.006 local terms energy: -144.818048 where: bonds (distance) C4'-P energy: -26.629 bonds (distance) P-C4' energy: -23.949 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -19.114 tors. eta vs tors. theta energy: -44.861 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -404.147517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.147517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.370474 (E_RNA) where: Base-Base interactions energy: -268.287 where: short stacking energy: -125.361 Base-Backbone interact. energy: -0.378 local terms energy: -135.705651 where: bonds (distance) C4'-P energy: -29.482 bonds (distance) P-C4' energy: -23.370 flat angles C4'-P-C4' energy: -29.921 flat angles P-C4'-P energy: -19.842 tors. eta vs tors. theta energy: -33.091 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: 1 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -329.502887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.502887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.602495 (E_RNA) where: Base-Base interactions energy: -218.504 where: short stacking energy: -106.719 Base-Backbone interact. energy: -0.178 local terms energy: -110.919744 where: bonds (distance) C4'-P energy: -26.713 bonds (distance) P-C4' energy: -15.420 flat angles C4'-P-C4' energy: -24.440 flat angles P-C4'-P energy: -20.206 tors. eta vs tors. theta energy: -24.139 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -383.526502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.526502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.590018 (E_RNA) where: Base-Base interactions energy: -274.754 where: short stacking energy: -123.639 Base-Backbone interact. energy: -0.207 local terms energy: -108.629271 where: bonds (distance) C4'-P energy: -16.661 bonds (distance) P-C4' energy: -25.965 flat angles C4'-P-C4' energy: -19.718 flat angles P-C4'-P energy: -12.760 tors. eta vs tors. theta energy: -33.525 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -313.230059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.230059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.230059 (E_RNA) where: Base-Base interactions energy: -219.836 where: short stacking energy: -99.586 Base-Backbone interact. energy: -0.444 local terms energy: -92.950707 where: bonds (distance) C4'-P energy: -18.358 bonds (distance) P-C4' energy: -23.550 flat angles C4'-P-C4' energy: -22.945 flat angles P-C4'-P energy: -10.621 tors. eta vs tors. theta energy: -17.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -305.275055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.275055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.319624 (E_RNA) where: Base-Base interactions energy: -195.232 where: short stacking energy: -78.193 Base-Backbone interact. energy: 0.785 local terms energy: -110.872715 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -24.945 flat angles C4'-P-C4' energy: -22.691 flat angles P-C4'-P energy: -15.046 tors. eta vs tors. theta energy: -22.523 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -492.215661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.215661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.224853 (E_RNA) where: Base-Base interactions energy: -330.489 where: short stacking energy: -155.164 Base-Backbone interact. energy: 0.253 local terms energy: -161.988454 where: bonds (distance) C4'-P energy: -29.545 bonds (distance) P-C4' energy: -30.525 flat angles C4'-P-C4' energy: -29.600 flat angles P-C4'-P energy: -25.860 tors. eta vs tors. theta energy: -46.459 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -483.496279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.496279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.511759 (E_RNA) where: Base-Base interactions energy: -336.923 where: short stacking energy: -160.044 Base-Backbone interact. energy: -1.248 local terms energy: -145.340727 where: bonds (distance) C4'-P energy: -27.091 bonds (distance) P-C4' energy: -20.621 flat angles C4'-P-C4' energy: -28.039 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: -48.306 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: 68 Temperature: 1.000000 Total energy: -469.755207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.755207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.835419 (E_RNA) where: Base-Base interactions energy: -331.368 where: short stacking energy: -151.458 Base-Backbone interact. energy: -0.319 local terms energy: -138.148547 where: bonds (distance) C4'-P energy: -26.559 bonds (distance) P-C4' energy: -18.517 flat angles C4'-P-C4' energy: -33.193 flat angles P-C4'-P energy: -16.285 tors. eta vs tors. theta energy: -43.593 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: 2 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -468.108478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.108478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.157859 (E_RNA) where: Base-Base interactions energy: -319.578 where: short stacking energy: -148.482 Base-Backbone interact. energy: -0.698 local terms energy: -147.881957 where: bonds (distance) C4'-P energy: -21.837 bonds (distance) P-C4' energy: -27.524 flat angles C4'-P-C4' energy: -31.990 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: -42.564 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -405.869954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.869954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.971187 (E_RNA) where: Base-Base interactions energy: -276.557 where: short stacking energy: -115.700 Base-Backbone interact. energy: -0.024 local terms energy: -129.389580 where: bonds (distance) C4'-P energy: -28.493 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -25.737 flat angles P-C4'-P energy: -19.111 tors. eta vs tors. theta energy: -27.407 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: 68 Temperature: 1.150000 Total energy: -441.364405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.364405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.369809 (E_RNA) where: Base-Base interactions energy: -305.518 where: short stacking energy: -137.187 Base-Backbone interact. energy: -0.012 local terms energy: -135.839947 where: bonds (distance) C4'-P energy: -26.606 bonds (distance) P-C4' energy: -24.107 flat angles C4'-P-C4' energy: -29.038 flat angles P-C4'-P energy: -15.379 tors. eta vs tors. theta energy: -40.711 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: 1 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -353.261799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.261799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.381097 (E_RNA) where: Base-Base interactions energy: -245.671 where: short stacking energy: -116.125 Base-Backbone interact. energy: -0.320 local terms energy: -107.389853 where: bonds (distance) C4'-P energy: -21.889 bonds (distance) P-C4' energy: -24.611 flat angles C4'-P-C4' energy: -16.993 flat angles P-C4'-P energy: -17.295 tors. eta vs tors. theta energy: -26.603 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -370.041433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.041433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.080275 (E_RNA) where: Base-Base interactions energy: -260.354 where: short stacking energy: -101.110 Base-Backbone interact. energy: 2.177 local terms energy: -111.903055 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -20.606 flat angles C4'-P-C4' energy: -26.762 flat angles P-C4'-P energy: -14.712 tors. eta vs tors. theta energy: -25.250 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: 7 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -313.415082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.415082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.904893 (E_RNA) where: Base-Base interactions energy: -211.701 where: short stacking energy: -93.436 Base-Backbone interact. energy: -0.511 local terms energy: -101.692835 where: bonds (distance) C4'-P energy: -20.591 bonds (distance) P-C4' energy: -17.900 flat angles C4'-P-C4' energy: -24.745 flat angles P-C4'-P energy: -16.515 tors. eta vs tors. theta energy: -21.942 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: 9 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -287.954830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.954830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.464444 (E_RNA) where: Base-Base interactions energy: -180.240 where: short stacking energy: -85.754 Base-Backbone interact. energy: -0.218 local terms energy: -108.006953 where: bonds (distance) C4'-P energy: -24.419 bonds (distance) P-C4' energy: -21.862 flat angles C4'-P-C4' energy: -20.771 flat angles P-C4'-P energy: -18.903 tors. eta vs tors. theta energy: -22.052 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: 1, replica: 6 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -487.593410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.593410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.768658 (E_RNA) where: Base-Base interactions energy: -332.613 where: short stacking energy: -152.005 Base-Backbone interact. energy: -0.499 local terms energy: -154.657172 where: bonds (distance) C4'-P energy: -25.931 bonds (distance) P-C4' energy: -28.724 flat angles C4'-P-C4' energy: -30.924 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -44.692 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: 4 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -480.417707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.417707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.526865 (E_RNA) where: Base-Base interactions energy: -325.872 where: short stacking energy: -144.067 Base-Backbone interact. energy: -0.939 local terms energy: -153.715986 where: bonds (distance) C4'-P energy: -27.993 bonds (distance) P-C4' energy: -25.604 flat angles C4'-P-C4' energy: -33.789 flat angles P-C4'-P energy: -19.645 tors. eta vs tors. theta energy: -46.686 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -476.119327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.119327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.157009 (E_RNA) where: Base-Base interactions energy: -329.575 where: short stacking energy: -146.382 Base-Backbone interact. energy: -0.002 local terms energy: -146.580041 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -27.459 flat angles C4'-P-C4' energy: -31.164 flat angles P-C4'-P energy: -20.298 tors. eta vs tors. theta energy: -41.664 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: 2 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -458.117403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.117403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.353441 (E_RNA) where: Base-Base interactions energy: -306.577 where: short stacking energy: -137.463 Base-Backbone interact. energy: -0.021 local terms energy: -151.755622 where: bonds (distance) C4'-P energy: -27.433 bonds (distance) P-C4' energy: -28.234 flat angles C4'-P-C4' energy: -30.574 flat angles P-C4'-P energy: -23.388 tors. eta vs tors. theta energy: -42.126 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: 5, replica: 5 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -404.719073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.719073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.107632 (E_RNA) where: Base-Base interactions energy: -276.469 where: short stacking energy: -128.621 Base-Backbone interact. energy: -0.031 local terms energy: -128.607399 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -24.211 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -16.977 tors. eta vs tors. theta energy: -31.655 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: 8 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -444.516356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.516356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.783492 (E_RNA) where: Base-Base interactions energy: -306.291 where: short stacking energy: -140.319 Base-Backbone interact. energy: -0.165 local terms energy: -138.327977 where: bonds (distance) C4'-P energy: -23.686 bonds (distance) P-C4' energy: -29.442 flat angles C4'-P-C4' energy: -27.096 flat angles P-C4'-P energy: -23.177 tors. eta vs tors. theta energy: -34.925 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: 1 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -342.242066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.242066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.370503 (E_RNA) where: Base-Base interactions energy: -238.502 where: short stacking energy: -114.247 Base-Backbone interact. energy: -0.154 local terms energy: -103.714190 where: bonds (distance) C4'-P energy: -25.325 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -16.582 flat angles P-C4'-P energy: -16.020 tors. eta vs tors. theta energy: -21.873 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: 69 Temperature: 1.250000 Total energy: -380.641316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.641316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.718225 (E_RNA) where: Base-Base interactions energy: -255.179 where: short stacking energy: -111.588 Base-Backbone interact. energy: -0.020 local terms energy: -125.519350 where: bonds (distance) C4'-P energy: -24.883 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -30.326 flat angles P-C4'-P energy: -13.618 tors. eta vs tors. theta energy: -31.857 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -275.190133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.190133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.190133 (E_RNA) where: Base-Base interactions energy: -177.134 where: short stacking energy: -87.283 Base-Backbone interact. energy: -0.086 local terms energy: -97.970037 where: bonds (distance) C4'-P energy: -27.876 bonds (distance) P-C4' energy: -24.894 flat angles C4'-P-C4' energy: -21.924 flat angles P-C4'-P energy: -11.971 tors. eta vs tors. theta energy: -11.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -285.120766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.120766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.200826 (E_RNA) where: Base-Base interactions energy: -176.516 where: short stacking energy: -80.580 Base-Backbone interact. energy: 3.386 local terms energy: -112.070776 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -28.087 flat angles P-C4'-P energy: -19.482 tors. eta vs tors. theta energy: -16.825 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -493.060666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.060666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.108957 (E_RNA) where: Base-Base interactions energy: -331.473 where: short stacking energy: -150.137 Base-Backbone interact. energy: -0.186 local terms energy: -161.449800 where: bonds (distance) C4'-P energy: -29.256 bonds (distance) P-C4' energy: -32.131 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -21.240 tors. eta vs tors. theta energy: -47.267 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: 4 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -488.216502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.216502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.248892 (E_RNA) where: Base-Base interactions energy: -335.680 where: short stacking energy: -155.151 Base-Backbone interact. energy: -0.004 local terms energy: -152.565156 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -26.794 flat angles C4'-P-C4' energy: -29.123 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -45.802 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -471.180992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.180992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.421548 (E_RNA) where: Base-Base interactions energy: -325.840 where: short stacking energy: -146.957 Base-Backbone interact. energy: -0.150 local terms energy: -145.431341 where: bonds (distance) C4'-P energy: -24.495 bonds (distance) P-C4' energy: -27.159 flat angles C4'-P-C4' energy: -28.761 flat angles P-C4'-P energy: -25.295 tors. eta vs tors. theta energy: -39.721 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -469.969512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.969512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.999279 (E_RNA) where: Base-Base interactions energy: -323.527 where: short stacking energy: -141.365 Base-Backbone interact. energy: -0.065 local terms energy: -146.406404 where: bonds (distance) C4'-P energy: -19.875 bonds (distance) P-C4' energy: -29.592 flat angles C4'-P-C4' energy: -26.988 flat angles P-C4'-P energy: -27.550 tors. eta vs tors. theta energy: -42.401 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -463.089473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.089473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.144579 (E_RNA) where: Base-Base interactions energy: -321.357 where: short stacking energy: -147.667 Base-Backbone interact. energy: -0.422 local terms energy: -141.365982 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -28.789 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -18.041 tors. eta vs tors. theta energy: -41.854 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -393.306436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.306436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.335876 (E_RNA) where: Base-Base interactions energy: -269.140 where: short stacking energy: -125.885 Base-Backbone interact. energy: -0.217 local terms energy: -123.978475 where: bonds (distance) C4'-P energy: -15.965 bonds (distance) P-C4' energy: -24.533 flat angles C4'-P-C4' energy: -31.323 flat angles P-C4'-P energy: -16.574 tors. eta vs tors. theta energy: -35.583 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -359.422084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.422084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.466833 (E_RNA) where: Base-Base interactions energy: -241.519 where: short stacking energy: -108.841 Base-Backbone interact. energy: -0.271 local terms energy: -117.676986 where: bonds (distance) C4'-P energy: -14.977 bonds (distance) P-C4' energy: -32.650 flat angles C4'-P-C4' energy: -22.373 flat angles P-C4'-P energy: -18.780 tors. eta vs tors. theta energy: -28.897 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: 70 Temperature: 1.250000 Total energy: -318.339461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.339461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.414209 (E_RNA) where: Base-Base interactions energy: -222.291 where: short stacking energy: -108.225 Base-Backbone interact. energy: 0.010 local terms energy: -96.133924 where: bonds (distance) C4'-P energy: -16.241 bonds (distance) P-C4' energy: -19.122 flat angles C4'-P-C4' energy: -19.946 flat angles P-C4'-P energy: -17.313 tors. eta vs tors. theta energy: -23.512 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: 70 Temperature: 1.300000 Total energy: -290.619332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.619332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.663350 (E_RNA) where: Base-Base interactions energy: -183.907 where: short stacking energy: -91.412 Base-Backbone interact. energy: -0.359 local terms energy: -106.397218 where: bonds (distance) C4'-P energy: -25.177 bonds (distance) P-C4' energy: -26.689 flat angles C4'-P-C4' energy: -24.790 flat angles P-C4'-P energy: -9.211 tors. eta vs tors. theta energy: -20.531 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -271.470541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.470541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.541868 (E_RNA) where: Base-Base interactions energy: -175.444 where: short stacking energy: -78.397 Base-Backbone interact. energy: -0.457 local terms energy: -95.640682 where: bonds (distance) C4'-P energy: -21.263 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -28.730 flat angles P-C4'-P energy: -13.378 tors. eta vs tors. theta energy: -16.873 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -486.546173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.546173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.565687 (E_RNA) where: Base-Base interactions energy: -328.997 where: short stacking energy: -156.079 Base-Backbone interact. energy: -0.009 local terms energy: -157.559783 where: bonds (distance) C4'-P energy: -28.842 bonds (distance) P-C4' energy: -27.437 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -22.803 tors. eta vs tors. theta energy: -46.605 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: 71 Temperature: 0.950000 Total energy: -491.163106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.163106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.286251 (E_RNA) where: Base-Base interactions energy: -326.074 where: short stacking energy: -155.744 Base-Backbone interact. energy: -1.752 local terms energy: -163.460211 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -32.317 flat angles C4'-P-C4' energy: -31.604 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -48.275 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -469.505023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.505023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.505023 (E_RNA) where: Base-Base interactions energy: -325.458 where: short stacking energy: -143.569 Base-Backbone interact. energy: -0.242 local terms energy: -143.804525 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -33.528 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -37.379 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -469.681007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.681007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.681007 (E_RNA) where: Base-Base interactions energy: -324.164 where: short stacking energy: -139.471 Base-Backbone interact. energy: -0.025 local terms energy: -145.491740 where: bonds (distance) C4'-P energy: -28.506 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -27.543 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -42.809 Dist. restrs. and SS energy: -0.000 (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: 71 Temperature: 1.100000 Total energy: -452.591827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.591827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.618680 (E_RNA) where: Base-Base interactions energy: -311.545 where: short stacking energy: -141.712 Base-Backbone interact. energy: -0.053 local terms energy: -141.020920 where: bonds (distance) C4'-P energy: -28.044 bonds (distance) P-C4' energy: -23.485 flat angles C4'-P-C4' energy: -26.674 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -42.252 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -399.387025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.387025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.457435 (E_RNA) where: Base-Base interactions energy: -281.235 where: short stacking energy: -133.613 Base-Backbone interact. energy: -0.329 local terms energy: -117.893855 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -23.694 flat angles C4'-P-C4' energy: -24.733 flat angles P-C4'-P energy: -18.167 tors. eta vs tors. theta energy: -30.242 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: 10 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -371.650186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.650186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.658202 (E_RNA) where: Base-Base interactions energy: -244.248 where: short stacking energy: -114.682 Base-Backbone interact. energy: -0.400 local terms energy: -127.010839 where: bonds (distance) C4'-P energy: -24.307 bonds (distance) P-C4' energy: -31.617 flat angles C4'-P-C4' energy: -21.613 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -28.675 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -337.947405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.947405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.064211 (E_RNA) where: Base-Base interactions energy: -220.574 where: short stacking energy: -100.408 Base-Backbone interact. energy: -0.487 local terms energy: -117.003052 where: bonds (distance) C4'-P energy: -25.865 bonds (distance) P-C4' energy: -23.223 flat angles C4'-P-C4' energy: -21.748 flat angles P-C4'-P energy: -19.412 tors. eta vs tors. theta energy: -26.755 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: 9 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -285.109710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.109710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.292058 (E_RNA) where: Base-Base interactions energy: -184.901 where: short stacking energy: -84.600 Base-Backbone interact. energy: 0.439 local terms energy: -100.829531 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -23.125 flat angles C4'-P-C4' energy: -22.036 flat angles P-C4'-P energy: -13.839 tors. eta vs tors. theta energy: -14.178 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: 7 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -273.590750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.590750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.638101 (E_RNA) where: Base-Base interactions energy: -191.781 where: short stacking energy: -83.064 Base-Backbone interact. energy: -1.128 local terms energy: -80.728742 where: bonds (distance) C4'-P energy: -13.100 bonds (distance) P-C4' energy: -17.815 flat angles C4'-P-C4' energy: -23.886 flat angles P-C4'-P energy: -13.120 tors. eta vs tors. theta energy: -12.808 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: 4 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -481.974839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.974839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.359819 (E_RNA) where: Base-Base interactions energy: -327.409 where: short stacking energy: -148.374 Base-Backbone interact. energy: -0.011 local terms energy: -154.939551 where: bonds (distance) C4'-P energy: -30.654 bonds (distance) P-C4' energy: -30.757 flat angles C4'-P-C4' energy: -32.153 flat angles P-C4'-P energy: -17.438 tors. eta vs tors. theta energy: -43.937 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: 2, replica: 6 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -477.336825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.336825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.368447 (E_RNA) where: Base-Base interactions energy: -332.924 where: short stacking energy: -156.997 Base-Backbone interact. energy: 0.687 local terms energy: -145.131009 where: bonds (distance) C4'-P energy: -26.002 bonds (distance) P-C4' energy: -26.710 flat angles C4'-P-C4' energy: -28.039 flat angles P-C4'-P energy: -19.683 tors. eta vs tors. theta energy: -44.697 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -475.698271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.698271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.810806 (E_RNA) where: Base-Base interactions energy: -339.432 where: short stacking energy: -147.867 Base-Backbone interact. energy: -0.153 local terms energy: -136.225935 where: bonds (distance) C4'-P energy: -17.245 bonds (distance) P-C4' energy: -29.121 flat angles C4'-P-C4' energy: -27.693 flat angles P-C4'-P energy: -15.733 tors. eta vs tors. theta energy: -46.434 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: 2 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -466.890327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.890327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.895114 (E_RNA) where: Base-Base interactions energy: -326.004 where: short stacking energy: -141.618 Base-Backbone interact. energy: -0.099 local terms energy: -140.791954 where: bonds (distance) C4'-P energy: -27.310 bonds (distance) P-C4' energy: -27.516 flat angles C4'-P-C4' energy: -27.251 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -38.826 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: 3 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -448.973761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.973761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.973761 (E_RNA) where: Base-Base interactions energy: -301.620 where: short stacking energy: -139.198 Base-Backbone interact. energy: -0.066 local terms energy: -147.287740 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -33.252 flat angles P-C4'-P energy: -24.310 tors. eta vs tors. theta energy: -40.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -394.239702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.239702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.269353 (E_RNA) where: Base-Base interactions energy: -256.371 where: short stacking energy: -119.840 Base-Backbone interact. energy: -0.397 local terms energy: -137.501129 where: bonds (distance) C4'-P energy: -30.344 bonds (distance) P-C4' energy: -28.629 flat angles C4'-P-C4' energy: -24.435 flat angles P-C4'-P energy: -18.276 tors. eta vs tors. theta energy: -35.817 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: 7, replica: 10 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -395.124065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.124065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.226140 (E_RNA) where: Base-Base interactions energy: -262.305 where: short stacking energy: -120.024 Base-Backbone interact. energy: -0.028 local terms energy: -132.892734 where: bonds (distance) C4'-P energy: -19.820 bonds (distance) P-C4' energy: -27.278 flat angles C4'-P-C4' energy: -29.625 flat angles P-C4'-P energy: -20.735 tors. eta vs tors. theta energy: -35.435 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: 1 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -331.832852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.832852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.974422 (E_RNA) where: Base-Base interactions energy: -227.626 where: short stacking energy: -103.348 Base-Backbone interact. energy: -0.758 local terms energy: -103.590508 where: bonds (distance) C4'-P energy: -18.208 bonds (distance) P-C4' energy: -16.448 flat angles C4'-P-C4' energy: -27.201 flat angles P-C4'-P energy: -13.402 tors. eta vs tors. theta energy: -28.331 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: 7 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -278.795633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.795633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.858205 (E_RNA) where: Base-Base interactions energy: -182.274 where: short stacking energy: -74.858 Base-Backbone interact. energy: 1.068 local terms energy: -97.652437 where: bonds (distance) C4'-P energy: -23.911 bonds (distance) P-C4' energy: -25.054 flat angles C4'-P-C4' energy: -14.659 flat angles P-C4'-P energy: -16.172 tors. eta vs tors. theta energy: -17.857 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: 9 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -271.917184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.917184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.942287 (E_RNA) where: Base-Base interactions energy: -171.228 where: short stacking energy: -70.098 Base-Backbone interact. energy: -0.616 local terms energy: -100.097931 where: bonds (distance) C4'-P energy: -25.930 bonds (distance) P-C4' energy: -25.793 flat angles C4'-P-C4' energy: -23.473 flat angles P-C4'-P energy: -15.985 tors. eta vs tors. theta energy: -8.918 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: 73 Temperature: 0.900000 Total energy: -478.655958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.655958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.771363 (E_RNA) where: Base-Base interactions energy: -334.123 where: short stacking energy: -150.766 Base-Backbone interact. energy: -1.595 local terms energy: -143.053719 where: bonds (distance) C4'-P energy: -24.382 bonds (distance) P-C4' energy: -24.220 flat angles C4'-P-C4' energy: -30.436 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -42.300 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: 73 Temperature: 0.950000 Total energy: -478.879511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.879511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.008307 (E_RNA) where: Base-Base interactions energy: -329.028 where: short stacking energy: -161.578 Base-Backbone interact. energy: -0.590 local terms energy: -149.390148 where: bonds (distance) C4'-P energy: -23.194 bonds (distance) P-C4' energy: -28.516 flat angles C4'-P-C4' energy: -28.768 flat angles P-C4'-P energy: -23.537 tors. eta vs tors. theta energy: -45.376 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -486.553393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.553393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.593415 (E_RNA) where: Base-Base interactions energy: -331.880 where: short stacking energy: -155.220 Base-Backbone interact. energy: 0.893 local terms energy: -155.606462 where: bonds (distance) C4'-P energy: -25.103 bonds (distance) P-C4' energy: -30.535 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -20.930 tors. eta vs tors. theta energy: -47.097 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: 3 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -466.540609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.540609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.557282 (E_RNA) where: Base-Base interactions energy: -325.014 where: short stacking energy: -142.736 Base-Backbone interact. energy: -0.252 local terms energy: -141.292077 where: bonds (distance) C4'-P energy: -22.839 bonds (distance) P-C4' energy: -29.868 flat angles C4'-P-C4' energy: -30.436 flat angles P-C4'-P energy: -16.875 tors. eta vs tors. theta energy: -41.274 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -443.701668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.701668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.763332 (E_RNA) where: Base-Base interactions energy: -310.260 where: short stacking energy: -140.845 Base-Backbone interact. energy: -1.099 local terms energy: -132.405087 where: bonds (distance) C4'-P energy: -22.648 bonds (distance) P-C4' energy: -25.764 flat angles C4'-P-C4' energy: -31.542 flat angles P-C4'-P energy: -14.540 tors. eta vs tors. theta energy: -37.912 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: 10 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -400.196235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.196235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.251019 (E_RNA) where: Base-Base interactions energy: -266.591 where: short stacking energy: -125.483 Base-Backbone interact. energy: -0.597 local terms energy: -133.063712 where: bonds (distance) C4'-P energy: -20.350 bonds (distance) P-C4' energy: -26.951 flat angles C4'-P-C4' energy: -30.021 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: -36.374 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: 5 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -399.986395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.986395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.193783 (E_RNA) where: Base-Base interactions energy: -274.927 where: short stacking energy: -123.167 Base-Backbone interact. energy: 1.361 local terms energy: -126.628206 where: bonds (distance) C4'-P energy: -23.342 bonds (distance) P-C4' energy: -24.952 flat angles C4'-P-C4' energy: -27.183 flat angles P-C4'-P energy: -15.832 tors. eta vs tors. theta energy: -35.320 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -292.084433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.084433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.202001 (E_RNA) where: Base-Base interactions energy: -192.719 where: short stacking energy: -76.371 Base-Backbone interact. energy: 0.242 local terms energy: -99.725251 where: bonds (distance) C4'-P energy: -30.428 bonds (distance) P-C4' energy: -28.880 flat angles C4'-P-C4' energy: -23.580 flat angles P-C4'-P energy: -6.592 tors. eta vs tors. theta energy: -10.245 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -315.390374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.390374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.469960 (E_RNA) where: Base-Base interactions energy: -207.559 where: short stacking energy: -82.278 Base-Backbone interact. energy: -0.678 local terms energy: -107.233237 where: bonds (distance) C4'-P energy: -16.647 bonds (distance) P-C4' energy: -24.692 flat angles C4'-P-C4' energy: -22.010 flat angles P-C4'-P energy: -21.228 tors. eta vs tors. theta energy: -22.656 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -278.563889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.563889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.563889 (E_RNA) where: Base-Base interactions energy: -189.976 where: short stacking energy: -82.241 Base-Backbone interact. energy: -0.075 local terms energy: -88.513027 where: bonds (distance) C4'-P energy: -20.498 bonds (distance) P-C4' energy: -7.034 flat angles C4'-P-C4' energy: -22.197 flat angles P-C4'-P energy: -17.725 tors. eta vs tors. theta energy: -21.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -489.784266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.784266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.845315 (E_RNA) where: Base-Base interactions energy: -338.523 where: short stacking energy: -161.461 Base-Backbone interact. energy: -0.246 local terms energy: -151.075994 where: bonds (distance) C4'-P energy: -24.717 bonds (distance) P-C4' energy: -27.838 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -21.911 tors. eta vs tors. theta energy: -45.738 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -472.692499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.692499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.774919 (E_RNA) where: Base-Base interactions energy: -325.453 where: short stacking energy: -149.751 Base-Backbone interact. energy: -0.013 local terms energy: -147.308256 where: bonds (distance) C4'-P energy: -29.542 bonds (distance) P-C4' energy: -30.961 flat angles C4'-P-C4' energy: -27.630 flat angles P-C4'-P energy: -19.972 tors. eta vs tors. theta energy: -39.203 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -460.762462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.762462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.775267 (E_RNA) where: Base-Base interactions energy: -327.933 where: short stacking energy: -148.098 Base-Backbone interact. energy: -0.099 local terms energy: -132.743633 where: bonds (distance) C4'-P energy: -20.388 bonds (distance) P-C4' energy: -23.091 flat angles C4'-P-C4' energy: -29.946 flat angles P-C4'-P energy: -18.397 tors. eta vs tors. theta energy: -40.922 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: 6 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -468.003787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.003787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.087087 (E_RNA) where: Base-Base interactions energy: -327.211 where: short stacking energy: -147.601 Base-Backbone interact. energy: -0.294 local terms energy: -140.582738 where: bonds (distance) C4'-P energy: -24.286 bonds (distance) P-C4' energy: -27.637 flat angles C4'-P-C4' energy: -27.759 flat angles P-C4'-P energy: -18.377 tors. eta vs tors. theta energy: -42.524 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: 74 Temperature: 1.100000 Total energy: -443.436490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.436490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.614504 (E_RNA) where: Base-Base interactions energy: -311.590 where: short stacking energy: -136.745 Base-Backbone interact. energy: -0.616 local terms energy: -131.408534 where: bonds (distance) C4'-P energy: -22.386 bonds (distance) P-C4' energy: -25.878 flat angles C4'-P-C4' energy: -25.568 flat angles P-C4'-P energy: -14.954 tors. eta vs tors. theta energy: -42.621 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: 2 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -456.906580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.906580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.938088 (E_RNA) where: Base-Base interactions energy: -318.863 where: short stacking energy: -140.818 Base-Backbone interact. energy: -0.181 local terms energy: -137.894612 where: bonds (distance) C4'-P energy: -20.341 bonds (distance) P-C4' energy: -29.081 flat angles C4'-P-C4' energy: -28.941 flat angles P-C4'-P energy: -17.745 tors. eta vs tors. theta energy: -41.788 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: 5 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -398.256105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.256105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.291401 (E_RNA) where: Base-Base interactions energy: -274.237 where: short stacking energy: -127.397 Base-Backbone interact. energy: -0.132 local terms energy: -123.922274 where: bonds (distance) C4'-P energy: -24.560 bonds (distance) P-C4' energy: -24.941 flat angles C4'-P-C4' energy: -23.340 flat angles P-C4'-P energy: -17.459 tors. eta vs tors. theta energy: -33.622 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -296.441836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.441836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.497501 (E_RNA) where: Base-Base interactions energy: -188.175 where: short stacking energy: -90.574 Base-Backbone interact. energy: 0.833 local terms energy: -109.155572 where: bonds (distance) C4'-P energy: -19.784 bonds (distance) P-C4' energy: -29.141 flat angles C4'-P-C4' energy: -22.329 flat angles P-C4'-P energy: -15.791 tors. eta vs tors. theta energy: -22.111 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -319.895664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.895664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.243270 (E_RNA) where: Base-Base interactions energy: -213.864 where: short stacking energy: -100.517 Base-Backbone interact. energy: -0.563 local terms energy: -105.816640 where: bonds (distance) C4'-P energy: -19.361 bonds (distance) P-C4' energy: -25.436 flat angles C4'-P-C4' energy: -23.848 flat angles P-C4'-P energy: -12.540 tors. eta vs tors. theta energy: -24.631 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -275.786798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.786798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.981739 (E_RNA) where: Base-Base interactions energy: -178.536 where: short stacking energy: -75.192 Base-Backbone interact. energy: 1.794 local terms energy: -99.239376 where: bonds (distance) C4'-P energy: -19.465 bonds (distance) P-C4' energy: -28.056 flat angles C4'-P-C4' energy: -26.526 flat angles P-C4'-P energy: -10.213 tors. eta vs tors. theta energy: -14.979 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: 8 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -481.898948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.898948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.903767 (E_RNA) where: Base-Base interactions energy: -324.232 where: short stacking energy: -147.968 Base-Backbone interact. energy: 0.122 local terms energy: -157.793269 where: bonds (distance) C4'-P energy: -29.966 bonds (distance) P-C4' energy: -31.182 flat angles C4'-P-C4' energy: -32.332 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: -40.471 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: 75 Temperature: 0.950000 Total energy: -476.922773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.922773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.924512 (E_RNA) where: Base-Base interactions energy: -329.360 where: short stacking energy: -152.884 Base-Backbone interact. energy: -0.011 local terms energy: -147.552918 where: bonds (distance) C4'-P energy: -23.551 bonds (distance) P-C4' energy: -30.743 flat angles C4'-P-C4' energy: -28.305 flat angles P-C4'-P energy: -20.839 tors. eta vs tors. theta energy: -44.115 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: 4 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -482.981110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.981110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.985198 (E_RNA) where: Base-Base interactions energy: -334.885 where: short stacking energy: -152.087 Base-Backbone interact. energy: -0.367 local terms energy: -147.732796 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -20.941 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -25.068 tors. eta vs tors. theta energy: -44.641 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -466.658299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.658299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.724417 (E_RNA) where: Base-Base interactions energy: -331.993 where: short stacking energy: -151.217 Base-Backbone interact. energy: -0.002 local terms energy: -134.729260 where: bonds (distance) C4'-P energy: -15.895 bonds (distance) P-C4' energy: -26.426 flat angles C4'-P-C4' energy: -30.770 flat angles P-C4'-P energy: -18.101 tors. eta vs tors. theta energy: -43.538 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -444.045663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.045663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.162844 (E_RNA) where: Base-Base interactions energy: -309.785 where: short stacking energy: -126.243 Base-Backbone interact. energy: -0.386 local terms energy: -133.991437 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -24.586 flat angles C4'-P-C4' energy: -27.858 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -35.662 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: 2 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -442.215892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.215892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.304797 (E_RNA) where: Base-Base interactions energy: -305.349 where: short stacking energy: -133.179 Base-Backbone interact. energy: -0.077 local terms energy: -136.878149 where: bonds (distance) C4'-P energy: -24.221 bonds (distance) P-C4' energy: -26.402 flat angles C4'-P-C4' energy: -27.816 flat angles P-C4'-P energy: -19.133 tors. eta vs tors. theta energy: -39.307 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -404.113823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.113823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.113823 (E_RNA) where: Base-Base interactions energy: -271.980 where: short stacking energy: -124.085 Base-Backbone interact. energy: -0.093 local terms energy: -132.041264 where: bonds (distance) C4'-P energy: -23.107 bonds (distance) P-C4' energy: -21.576 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -20.231 tors. eta vs tors. theta energy: -37.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -329.692476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.692476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.713843 (E_RNA) where: Base-Base interactions energy: -210.805 where: short stacking energy: -94.379 Base-Backbone interact. energy: -0.280 local terms energy: -118.629163 where: bonds (distance) C4'-P energy: -24.680 bonds (distance) P-C4' energy: -24.763 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -15.174 tors. eta vs tors. theta energy: -23.857 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -271.580548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.580548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.923146 (E_RNA) where: Base-Base interactions energy: -172.338 where: short stacking energy: -74.634 Base-Backbone interact. energy: 0.203 local terms energy: -99.788303 where: bonds (distance) C4'-P energy: -16.669 bonds (distance) P-C4' energy: -20.753 flat angles C4'-P-C4' energy: -23.809 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -17.842 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: 10, replica: 9 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -304.210653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.210653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.259744 (E_RNA) where: Base-Base interactions energy: -205.888 where: short stacking energy: -91.845 Base-Backbone interact. energy: -0.074 local terms energy: -98.297647 where: bonds (distance) C4'-P energy: -18.836 bonds (distance) P-C4' energy: -12.507 flat angles C4'-P-C4' energy: -22.841 flat angles P-C4'-P energy: -21.330 tors. eta vs tors. theta energy: -22.783 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: 8 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -490.687970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.687970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.744085 (E_RNA) where: Base-Base interactions energy: -333.114 where: short stacking energy: -159.066 Base-Backbone interact. energy: -0.625 local terms energy: -157.004505 where: bonds (distance) C4'-P energy: -25.707 bonds (distance) P-C4' energy: -31.093 flat angles C4'-P-C4' energy: -33.742 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -45.192 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: 3 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -475.767428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.767428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.211904 (E_RNA) where: Base-Base interactions energy: -325.462 where: short stacking energy: -152.939 Base-Backbone interact. energy: -0.632 local terms energy: -150.118015 where: bonds (distance) C4'-P energy: -22.300 bonds (distance) P-C4' energy: -32.053 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -17.616 tors. eta vs tors. theta energy: -48.042 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: 3, replica: 4 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -466.618886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.618886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.826423 (E_RNA) where: Base-Base interactions energy: -316.138 where: short stacking energy: -145.284 Base-Backbone interact. energy: 1.190 local terms energy: -151.878344 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -28.811 flat angles C4'-P-C4' energy: -28.802 flat angles P-C4'-P energy: -23.406 tors. eta vs tors. theta energy: -46.244 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: 6 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -470.993925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.993925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.105181 (E_RNA) where: Base-Base interactions energy: -321.711 where: short stacking energy: -147.346 Base-Backbone interact. energy: -0.256 local terms energy: -149.138388 where: bonds (distance) C4'-P energy: -26.468 bonds (distance) P-C4' energy: -26.921 flat angles C4'-P-C4' energy: -29.254 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -44.440 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: 2 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -415.864700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.864700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.895950 (E_RNA) where: Base-Base interactions energy: -285.104 where: short stacking energy: -129.401 Base-Backbone interact. energy: -1.216 local terms energy: -129.576034 where: bonds (distance) C4'-P energy: -20.379 bonds (distance) P-C4' energy: -25.974 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: -33.458 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: 10 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -409.669230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.669230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.873094 (E_RNA) where: Base-Base interactions energy: -278.595 where: short stacking energy: -118.882 Base-Backbone interact. energy: -0.167 local terms energy: -131.111679 where: bonds (distance) C4'-P energy: -26.783 bonds (distance) P-C4' energy: -23.437 flat angles C4'-P-C4' energy: -30.260 flat angles P-C4'-P energy: -18.646 tors. eta vs tors. theta energy: -31.986 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: 1 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -357.988683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.988683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.098858 (E_RNA) where: Base-Base interactions energy: -228.829 where: short stacking energy: -103.590 Base-Backbone interact. energy: -0.557 local terms energy: -128.712842 where: bonds (distance) C4'-P energy: -22.085 bonds (distance) P-C4' energy: -22.784 flat angles C4'-P-C4' energy: -29.470 flat angles P-C4'-P energy: -24.101 tors. eta vs tors. theta energy: -30.273 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: 5 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -390.213381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.213381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.401497 (E_RNA) where: Base-Base interactions energy: -260.124 where: short stacking energy: -116.104 Base-Backbone interact. energy: -1.735 local terms energy: -128.542093 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -27.181 flat angles C4'-P-C4' energy: -31.698 flat angles P-C4'-P energy: -14.850 tors. eta vs tors. theta energy: -32.839 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: 7 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -311.800258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.800258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.870911 (E_RNA) where: Base-Base interactions energy: -203.688 where: short stacking energy: -88.147 Base-Backbone interact. energy: -0.342 local terms energy: -107.841097 where: bonds (distance) C4'-P energy: -23.065 bonds (distance) P-C4' energy: -23.570 flat angles C4'-P-C4' energy: -26.020 flat angles P-C4'-P energy: -18.913 tors. eta vs tors. theta energy: -16.274 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: 76 Temperature: 1.350000 Total energy: -314.028360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.028360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.235850 (E_RNA) where: Base-Base interactions energy: -197.302 where: short stacking energy: -97.441 Base-Backbone interact. energy: -0.460 local terms energy: -116.474535 where: bonds (distance) C4'-P energy: -27.764 bonds (distance) P-C4' energy: -23.921 flat angles C4'-P-C4' energy: -24.736 flat angles P-C4'-P energy: -15.197 tors. eta vs tors. theta energy: -24.857 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -485.433987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.433987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.464669 (E_RNA) where: Base-Base interactions energy: -333.279 where: short stacking energy: -155.414 Base-Backbone interact. energy: -0.003 local terms energy: -152.183375 where: bonds (distance) C4'-P energy: -27.424 bonds (distance) P-C4' energy: -29.893 flat angles C4'-P-C4' energy: -30.330 flat angles P-C4'-P energy: -20.260 tors. eta vs tors. theta energy: -44.277 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -479.679090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.679090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.711321 (E_RNA) where: Base-Base interactions energy: -325.841 where: short stacking energy: -159.466 Base-Backbone interact. energy: -0.015 local terms energy: -153.855499 where: bonds (distance) C4'-P energy: -26.692 bonds (distance) P-C4' energy: -31.255 flat angles C4'-P-C4' energy: -30.910 flat angles P-C4'-P energy: -17.401 tors. eta vs tors. theta energy: -47.597 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: 77 Temperature: 1.000000 Total energy: -469.989966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.989966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.007746 (E_RNA) where: Base-Base interactions energy: -317.195 where: short stacking energy: -148.756 Base-Backbone interact. energy: -0.351 local terms energy: -152.461943 where: bonds (distance) C4'-P energy: -27.465 bonds (distance) P-C4' energy: -27.412 flat angles C4'-P-C4' energy: -28.877 flat angles P-C4'-P energy: -25.459 tors. eta vs tors. theta energy: -43.249 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -465.503103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.503103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.544293 (E_RNA) where: Base-Base interactions energy: -329.504 where: short stacking energy: -145.647 Base-Backbone interact. energy: -0.014 local terms energy: -136.026659 where: bonds (distance) C4'-P energy: -23.620 bonds (distance) P-C4' energy: -26.824 flat angles C4'-P-C4' energy: -27.351 flat angles P-C4'-P energy: -15.180 tors. eta vs tors. theta energy: -43.053 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: 2 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -425.766191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.766191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.926901 (E_RNA) where: Base-Base interactions energy: -294.158 where: short stacking energy: -141.740 Base-Backbone interact. energy: -0.015 local terms energy: -131.753761 where: bonds (distance) C4'-P energy: -27.222 bonds (distance) P-C4' energy: -27.502 flat angles C4'-P-C4' energy: -24.522 flat angles P-C4'-P energy: -14.547 tors. eta vs tors. theta energy: -37.961 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: 10 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -414.076230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.076230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.534040 (E_RNA) where: Base-Base interactions energy: -279.980 where: short stacking energy: -122.753 Base-Backbone interact. energy: 0.949 local terms energy: -135.503774 where: bonds (distance) C4'-P energy: -28.891 bonds (distance) P-C4' energy: -20.152 flat angles C4'-P-C4' energy: -26.891 flat angles P-C4'-P energy: -21.442 tors. eta vs tors. theta energy: -38.127 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -367.530357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.530357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.589272 (E_RNA) where: Base-Base interactions energy: -252.527 where: short stacking energy: -119.864 Base-Backbone interact. energy: -0.141 local terms energy: -114.921169 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -11.132 flat angles C4'-P-C4' energy: -29.679 flat angles P-C4'-P energy: -19.602 tors. eta vs tors. theta energy: -28.998 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -373.419779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.419779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.487798 (E_RNA) where: Base-Base interactions energy: -245.370 where: short stacking energy: -99.907 Base-Backbone interact. energy: -0.301 local terms energy: -127.816697 where: bonds (distance) C4'-P energy: -26.709 bonds (distance) P-C4' energy: -28.796 flat angles C4'-P-C4' energy: -27.048 flat angles P-C4'-P energy: -21.213 tors. eta vs tors. theta energy: -24.051 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: 7 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -308.908825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.908825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.012815 (E_RNA) where: Base-Base interactions energy: -215.542 where: short stacking energy: -95.753 Base-Backbone interact. energy: -0.165 local terms energy: -93.305947 where: bonds (distance) C4'-P energy: -18.210 bonds (distance) P-C4' energy: -16.784 flat angles C4'-P-C4' energy: -23.047 flat angles P-C4'-P energy: -11.412 tors. eta vs tors. theta energy: -23.852 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -272.361937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.361937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.470999 (E_RNA) where: Base-Base interactions energy: -182.096 where: short stacking energy: -70.421 Base-Backbone interact. energy: -0.544 local terms energy: -89.831048 where: bonds (distance) C4'-P energy: -18.218 bonds (distance) P-C4' energy: -19.463 flat angles C4'-P-C4' energy: -18.891 flat angles P-C4'-P energy: -18.670 tors. eta vs tors. theta energy: -14.588 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -493.799867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.799867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.819924 (E_RNA) where: Base-Base interactions energy: -334.088 where: short stacking energy: -152.676 Base-Backbone interact. energy: -0.104 local terms energy: -159.628223 where: bonds (distance) C4'-P energy: -28.609 bonds (distance) P-C4' energy: -31.063 flat angles C4'-P-C4' energy: -29.362 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: -46.916 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: 8 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -495.787238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.787238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.812391 (E_RNA) where: Base-Base interactions energy: -340.888 where: short stacking energy: -159.375 Base-Backbone interact. energy: -0.364 local terms energy: -154.561100 where: bonds (distance) C4'-P energy: -29.942 bonds (distance) P-C4' energy: -26.431 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -22.458 tors. eta vs tors. theta energy: -44.623 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: 78 Temperature: 1.000000 Total energy: -473.234524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.234524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.306614 (E_RNA) where: Base-Base interactions energy: -324.856 where: short stacking energy: -146.695 Base-Backbone interact. energy: -0.031 local terms energy: -148.419383 where: bonds (distance) C4'-P energy: -26.267 bonds (distance) P-C4' energy: -29.159 flat angles C4'-P-C4' energy: -27.490 flat angles P-C4'-P energy: -22.412 tors. eta vs tors. theta energy: -43.091 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: 6 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -470.846817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.846817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.948976 (E_RNA) where: Base-Base interactions energy: -327.959 where: short stacking energy: -152.325 Base-Backbone interact. energy: -0.256 local terms energy: -142.734666 where: bonds (distance) C4'-P energy: -24.225 bonds (distance) P-C4' energy: -26.079 flat angles C4'-P-C4' energy: -29.558 flat angles P-C4'-P energy: -19.470 tors. eta vs tors. theta energy: -43.403 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: 10 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -462.042996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.042996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.096441 (E_RNA) where: Base-Base interactions energy: -317.803 where: short stacking energy: -151.064 Base-Backbone interact. energy: -0.517 local terms energy: -143.776494 where: bonds (distance) C4'-P energy: -22.312 bonds (distance) P-C4' energy: -26.913 flat angles C4'-P-C4' energy: -29.234 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -44.340 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -396.812244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.812244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.812244 (E_RNA) where: Base-Base interactions energy: -281.039 where: short stacking energy: -127.761 Base-Backbone interact. energy: -0.518 local terms energy: -115.255225 where: bonds (distance) C4'-P energy: -16.691 bonds (distance) P-C4' energy: -19.598 flat angles C4'-P-C4' energy: -30.637 flat angles P-C4'-P energy: -17.968 tors. eta vs tors. theta energy: -30.360 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -392.338287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.338287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.475523 (E_RNA) where: Base-Base interactions energy: -259.016 where: short stacking energy: -121.024 Base-Backbone interact. energy: -0.147 local terms energy: -133.312929 where: bonds (distance) C4'-P energy: -28.207 bonds (distance) P-C4' energy: -27.914 flat angles C4'-P-C4' energy: -24.086 flat angles P-C4'-P energy: -18.969 tors. eta vs tors. theta energy: -34.137 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: 1 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -363.259142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.259142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.426929 (E_RNA) where: Base-Base interactions energy: -245.208 where: short stacking energy: -109.280 Base-Backbone interact. energy: -0.461 local terms energy: -117.757720 where: bonds (distance) C4'-P energy: -14.537 bonds (distance) P-C4' energy: -26.197 flat angles C4'-P-C4' energy: -26.797 flat angles P-C4'-P energy: -18.419 tors. eta vs tors. theta energy: -31.807 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: 78 Temperature: 1.300000 Total energy: -281.500162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.500162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.644194 (E_RNA) where: Base-Base interactions energy: -187.728 where: short stacking energy: -87.976 Base-Backbone interact. energy: -0.160 local terms energy: -93.756218 where: bonds (distance) C4'-P energy: -19.784 bonds (distance) P-C4' energy: -22.026 flat angles C4'-P-C4' energy: -22.167 flat angles P-C4'-P energy: -10.781 tors. eta vs tors. theta energy: -18.998 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -325.862115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.862115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.184936 (E_RNA) where: Base-Base interactions energy: -215.384 where: short stacking energy: -94.462 Base-Backbone interact. energy: -0.481 local terms energy: -110.319464 where: bonds (distance) C4'-P energy: -24.817 bonds (distance) P-C4' energy: -21.543 flat angles C4'-P-C4' energy: -27.159 flat angles P-C4'-P energy: -14.733 tors. eta vs tors. theta energy: -22.067 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -486.954113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.954113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.954113 (E_RNA) where: Base-Base interactions energy: -331.763 where: short stacking energy: -157.029 Base-Backbone interact. energy: -0.003 local terms energy: -155.188164 where: bonds (distance) C4'-P energy: -28.728 bonds (distance) P-C4' energy: -29.013 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -21.907 tors. eta vs tors. theta energy: -44.606 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: 2, replica: 3 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -476.458221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.458221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.458221 (E_RNA) where: Base-Base interactions energy: -322.298 where: short stacking energy: -153.786 Base-Backbone interact. energy: -2.505 local terms energy: -151.655112 where: bonds (distance) C4'-P energy: -23.765 bonds (distance) P-C4' energy: -25.986 flat angles C4'-P-C4' energy: -31.295 flat angles P-C4'-P energy: -24.746 tors. eta vs tors. theta energy: -45.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -469.992274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.992274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.996856 (E_RNA) where: Base-Base interactions energy: -321.930 where: short stacking energy: -155.833 Base-Backbone interact. energy: -0.002 local terms energy: -148.065164 where: bonds (distance) C4'-P energy: -22.300 bonds (distance) P-C4' energy: -25.733 flat angles C4'-P-C4' energy: -30.371 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -45.353 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: 6 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -474.040173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.040173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.460564 (E_RNA) where: Base-Base interactions energy: -330.085 where: short stacking energy: -144.421 Base-Backbone interact. energy: -0.002 local terms energy: -144.374212 where: bonds (distance) C4'-P energy: -27.655 bonds (distance) P-C4' energy: -21.452 flat angles C4'-P-C4' energy: -30.240 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -42.243 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -444.135071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.135071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.392405 (E_RNA) where: Base-Base interactions energy: -306.631 where: short stacking energy: -141.725 Base-Backbone interact. energy: -0.284 local terms energy: -137.477317 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -26.033 flat angles C4'-P-C4' energy: -27.444 flat angles P-C4'-P energy: -16.482 tors. eta vs tors. theta energy: -43.118 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -413.074781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.074781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.106431 (E_RNA) where: Base-Base interactions energy: -278.670 where: short stacking energy: -130.110 Base-Backbone interact. energy: -0.361 local terms energy: -134.074793 where: bonds (distance) C4'-P energy: -25.359 bonds (distance) P-C4' energy: -24.215 flat angles C4'-P-C4' energy: -28.236 flat angles P-C4'-P energy: -16.390 tors. eta vs tors. theta energy: -39.875 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: 2 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -397.137869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.137869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.194904 (E_RNA) where: Base-Base interactions energy: -267.772 where: short stacking energy: -127.351 Base-Backbone interact. energy: -0.379 local terms energy: -129.044112 where: bonds (distance) C4'-P energy: -21.562 bonds (distance) P-C4' energy: -26.697 flat angles C4'-P-C4' energy: -25.277 flat angles P-C4'-P energy: -16.150 tors. eta vs tors. theta energy: -39.357 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: 79 Temperature: 1.250000 Total energy: -347.277809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.277809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.460912 (E_RNA) where: Base-Base interactions energy: -234.367 where: short stacking energy: -95.814 Base-Backbone interact. energy: -0.348 local terms energy: -112.745810 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -23.420 flat angles C4'-P-C4' energy: -28.069 flat angles P-C4'-P energy: -15.075 tors. eta vs tors. theta energy: -21.106 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: 9 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -285.732135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.732135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.754606 (E_RNA) where: Base-Base interactions energy: -200.714 where: short stacking energy: -92.586 Base-Backbone interact. energy: 0.163 local terms energy: -85.204367 where: bonds (distance) C4'-P energy: -26.941 bonds (distance) P-C4' energy: -15.985 flat angles C4'-P-C4' energy: -26.470 flat angles P-C4'-P energy: 0.733 tors. eta vs tors. theta energy: -16.541 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: 7 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -285.631921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.631921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.720064 (E_RNA) where: Base-Base interactions energy: -182.296 where: short stacking energy: -85.260 Base-Backbone interact. energy: -0.230 local terms energy: -103.194142 where: bonds (distance) C4'-P energy: -18.355 bonds (distance) P-C4' energy: -28.385 flat angles C4'-P-C4' energy: -26.017 flat angles P-C4'-P energy: -13.722 tors. eta vs tors. theta energy: -16.715 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -476.979317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.979317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.979317 (E_RNA) where: Base-Base interactions energy: -326.447 where: short stacking energy: -152.348 Base-Backbone interact. energy: -1.904 local terms energy: -148.627768 where: bonds (distance) C4'-P energy: -29.065 bonds (distance) P-C4' energy: -27.537 flat angles C4'-P-C4' energy: -27.835 flat angles P-C4'-P energy: -19.078 tors. eta vs tors. theta energy: -45.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -474.850791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.850791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.889868 (E_RNA) where: Base-Base interactions energy: -327.968 where: short stacking energy: -143.862 Base-Backbone interact. energy: -0.252 local terms energy: -146.669817 where: bonds (distance) C4'-P energy: -27.983 bonds (distance) P-C4' energy: -26.681 flat angles C4'-P-C4' energy: -28.896 flat angles P-C4'-P energy: -20.282 tors. eta vs tors. theta energy: -42.829 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -490.192674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.192674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.321774 (E_RNA) where: Base-Base interactions energy: -337.742 where: short stacking energy: -156.918 Base-Backbone interact. energy: -0.001 local terms energy: -152.579266 where: bonds (distance) C4'-P energy: -30.393 bonds (distance) P-C4' energy: -26.551 flat angles C4'-P-C4' energy: -30.722 flat angles P-C4'-P energy: -18.843 tors. eta vs tors. theta energy: -46.069 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -477.390207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.390207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.411216 (E_RNA) where: Base-Base interactions energy: -315.547 where: short stacking energy: -152.643 Base-Backbone interact. energy: -1.165 local terms energy: -160.699524 where: bonds (distance) C4'-P energy: -25.260 bonds (distance) P-C4' energy: -32.212 flat angles C4'-P-C4' energy: -30.510 flat angles P-C4'-P energy: -27.320 tors. eta vs tors. theta energy: -45.398 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: 80 Temperature: 1.100000 Total energy: -435.099715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.099715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.152067 (E_RNA) where: Base-Base interactions energy: -300.628 where: short stacking energy: -136.748 Base-Backbone interact. energy: -0.092 local terms energy: -134.432155 where: bonds (distance) C4'-P energy: -21.322 bonds (distance) P-C4' energy: -26.732 flat angles C4'-P-C4' energy: -25.397 flat angles P-C4'-P energy: -19.920 tors. eta vs tors. theta energy: -41.062 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: 10 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -415.806610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.806610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.892726 (E_RNA) where: Base-Base interactions energy: -292.996 where: short stacking energy: -132.898 Base-Backbone interact. energy: -0.125 local terms energy: -122.772093 where: bonds (distance) C4'-P energy: -23.528 bonds (distance) P-C4' energy: -16.154 flat angles C4'-P-C4' energy: -24.533 flat angles P-C4'-P energy: -19.215 tors. eta vs tors. theta energy: -39.341 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -395.423745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.423745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.920075 (E_RNA) where: Base-Base interactions energy: -265.671 where: short stacking energy: -120.430 Base-Backbone interact. energy: -1.232 local terms energy: -129.016927 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -26.775 flat angles C4'-P-C4' energy: -25.977 flat angles P-C4'-P energy: -17.965 tors. eta vs tors. theta energy: -36.571 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: 8, replica: 1 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -392.659386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.659386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.805956 (E_RNA) where: Base-Base interactions energy: -265.620 where: short stacking energy: -115.536 Base-Backbone interact. energy: -0.548 local terms energy: -126.638415 where: bonds (distance) C4'-P energy: -23.016 bonds (distance) P-C4' energy: -23.769 flat angles C4'-P-C4' energy: -28.860 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -29.327 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: 7 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -272.417302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.417302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.582685 (E_RNA) where: Base-Base interactions energy: -157.013 where: short stacking energy: -71.752 Base-Backbone interact. energy: -0.275 local terms energy: -115.294886 where: bonds (distance) C4'-P energy: -25.397 bonds (distance) P-C4' energy: -29.510 flat angles C4'-P-C4' energy: -26.697 flat angles P-C4'-P energy: -18.737 tors. eta vs tors. theta energy: -14.954 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: 80 Temperature: 1.350000 Total energy: -285.490781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.490781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.855379 (E_RNA) where: Base-Base interactions energy: -193.475 where: short stacking energy: -90.875 Base-Backbone interact. energy: -0.340 local terms energy: -92.040718 where: bonds (distance) C4'-P energy: -13.258 bonds (distance) P-C4' energy: -18.980 flat angles C4'-P-C4' energy: -25.379 flat angles P-C4'-P energy: -16.528 tors. eta vs tors. theta energy: -17.895 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: 1, replica: 4 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -488.820185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.820185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.896062 (E_RNA) where: Base-Base interactions energy: -334.091 where: short stacking energy: -158.028 Base-Backbone interact. energy: 2.001 local terms energy: -156.806092 where: bonds (distance) C4'-P energy: -24.109 bonds (distance) P-C4' energy: -29.496 flat angles C4'-P-C4' energy: -32.028 flat angles P-C4'-P energy: -24.201 tors. eta vs tors. theta energy: -46.973 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: 3 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -475.398311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.398311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.477576 (E_RNA) where: Base-Base interactions energy: -330.483 where: short stacking energy: -155.403 Base-Backbone interact. energy: -0.001 local terms energy: -144.993172 where: bonds (distance) C4'-P energy: -24.080 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -28.224 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -44.269 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: 6 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -467.296260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.296260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.308787 (E_RNA) where: Base-Base interactions energy: -324.744 where: short stacking energy: -145.714 Base-Backbone interact. energy: -0.063 local terms energy: -142.501961 where: bonds (distance) C4'-P energy: -25.152 bonds (distance) P-C4' energy: -30.140 flat angles C4'-P-C4' energy: -23.735 flat angles P-C4'-P energy: -16.774 tors. eta vs tors. theta energy: -46.701 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: 81 Temperature: 1.050000 Total energy: -437.395006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.395006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.437402 (E_RNA) where: Base-Base interactions energy: -294.809 where: short stacking energy: -130.450 Base-Backbone interact. energy: -0.301 local terms energy: -142.327481 where: bonds (distance) C4'-P energy: -27.864 bonds (distance) P-C4' energy: -28.233 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -18.226 tors. eta vs tors. theta energy: -36.900 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -461.126350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.126350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.358157 (E_RNA) where: Base-Base interactions energy: -320.080 where: short stacking energy: -151.044 Base-Backbone interact. energy: -0.013 local terms energy: -141.264972 where: bonds (distance) C4'-P energy: -25.529 bonds (distance) P-C4' energy: -23.871 flat angles C4'-P-C4' energy: -28.115 flat angles P-C4'-P energy: -22.501 tors. eta vs tors. theta energy: -41.250 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: 2 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -395.845203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.845203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.036315 (E_RNA) where: Base-Base interactions energy: -274.066 where: short stacking energy: -132.014 Base-Backbone interact. energy: -0.069 local terms energy: -121.901421 where: bonds (distance) C4'-P energy: -20.254 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -23.412 flat angles P-C4'-P energy: -17.136 tors. eta vs tors. theta energy: -33.412 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -377.373869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.373869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.768209 (E_RNA) where: Base-Base interactions energy: -250.111 where: short stacking energy: -108.952 Base-Backbone interact. energy: -0.151 local terms energy: -127.505900 where: bonds (distance) C4'-P energy: -15.805 bonds (distance) P-C4' energy: -29.836 flat angles C4'-P-C4' energy: -27.792 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -32.345 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -393.240619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.240619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.290004 (E_RNA) where: Base-Base interactions energy: -277.398 where: short stacking energy: -129.157 Base-Backbone interact. energy: -0.024 local terms energy: -115.867604 where: bonds (distance) C4'-P energy: -22.142 bonds (distance) P-C4' energy: -16.326 flat angles C4'-P-C4' energy: -25.680 flat angles P-C4'-P energy: -15.868 tors. eta vs tors. theta energy: -35.852 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: 7 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -287.921909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.921909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.979212 (E_RNA) where: Base-Base interactions energy: -176.405 where: short stacking energy: -78.570 Base-Backbone interact. energy: -0.150 local terms energy: -111.423973 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -28.021 flat angles C4'-P-C4' energy: -28.623 flat angles P-C4'-P energy: -12.733 tors. eta vs tors. theta energy: -17.393 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: 81 Temperature: 1.350000 Total energy: -273.893078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.893078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.050585 (E_RNA) where: Base-Base interactions energy: -181.685 where: short stacking energy: -78.850 Base-Backbone interact. energy: -0.131 local terms energy: -92.234327 where: bonds (distance) C4'-P energy: -19.191 bonds (distance) P-C4' energy: -22.272 flat angles C4'-P-C4' energy: -18.164 flat angles P-C4'-P energy: -16.119 tors. eta vs tors. theta energy: -16.488 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: 82 Temperature: 0.900000 Total energy: -486.173598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.173598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.183211 (E_RNA) where: Base-Base interactions energy: -348.922 where: short stacking energy: -153.778 Base-Backbone interact. energy: -0.295 local terms energy: -136.965577 where: bonds (distance) C4'-P energy: -24.118 bonds (distance) P-C4' energy: -15.216 flat angles C4'-P-C4' energy: -27.999 flat angles P-C4'-P energy: -23.231 tors. eta vs tors. theta energy: -46.402 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: 3 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -494.191424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.191424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.213816 (E_RNA) where: Base-Base interactions energy: -337.938 where: short stacking energy: -159.848 Base-Backbone interact. energy: 0.437 local terms energy: -156.712733 where: bonds (distance) C4'-P energy: -28.481 bonds (distance) P-C4' energy: -26.721 flat angles C4'-P-C4' energy: -31.620 flat angles P-C4'-P energy: -24.765 tors. eta vs tors. theta energy: -45.126 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: 6 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -466.414387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.414387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.522925 (E_RNA) where: Base-Base interactions energy: -328.351 where: short stacking energy: -145.025 Base-Backbone interact. energy: -0.221 local terms energy: -137.950585 where: bonds (distance) C4'-P energy: -28.601 bonds (distance) P-C4' energy: -22.051 flat angles C4'-P-C4' energy: -26.915 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -39.629 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: 5 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -417.266609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.266609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.314817 (E_RNA) where: Base-Base interactions energy: -276.078 where: short stacking energy: -132.878 Base-Backbone interact. energy: -0.124 local terms energy: -141.113565 where: bonds (distance) C4'-P energy: -25.094 bonds (distance) P-C4' energy: -30.323 flat angles C4'-P-C4' energy: -27.492 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -36.545 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: 82 Temperature: 1.100000 Total energy: -421.427942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.427942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.580615 (E_RNA) where: Base-Base interactions energy: -286.633 where: short stacking energy: -135.096 Base-Backbone interact. energy: 0.087 local terms energy: -135.034309 where: bonds (distance) C4'-P energy: -18.347 bonds (distance) P-C4' energy: -24.330 flat angles C4'-P-C4' energy: -27.459 flat angles P-C4'-P energy: -21.985 tors. eta vs tors. theta energy: -42.913 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -408.609892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.609892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.814000 (E_RNA) where: Base-Base interactions energy: -280.688 where: short stacking energy: -134.055 Base-Backbone interact. energy: -0.299 local terms energy: -127.827639 where: bonds (distance) C4'-P energy: -21.619 bonds (distance) P-C4' energy: -24.166 flat angles C4'-P-C4' energy: -23.634 flat angles P-C4'-P energy: -18.205 tors. eta vs tors. theta energy: -40.204 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: 1 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -404.646732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.646732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.739613 (E_RNA) where: Base-Base interactions energy: -269.355 where: short stacking energy: -118.229 Base-Backbone interact. energy: -0.141 local terms energy: -135.243952 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -27.947 flat angles C4'-P-C4' energy: -27.165 flat angles P-C4'-P energy: -19.745 tors. eta vs tors. theta energy: -37.551 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -350.218823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.218823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.337716 (E_RNA) where: Base-Base interactions energy: -238.503 where: short stacking energy: -114.132 Base-Backbone interact. energy: 2.240 local terms energy: -114.075176 where: bonds (distance) C4'-P energy: -13.846 bonds (distance) P-C4' energy: -19.889 flat angles C4'-P-C4' energy: -28.356 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -31.818 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -282.594597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.594597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.686837 (E_RNA) where: Base-Base interactions energy: -177.119 where: short stacking energy: -80.125 Base-Backbone interact. energy: -0.463 local terms energy: -105.104681 where: bonds (distance) C4'-P energy: -14.571 bonds (distance) P-C4' energy: -21.051 flat angles C4'-P-C4' energy: -23.021 flat angles P-C4'-P energy: -20.607 tors. eta vs tors. theta energy: -25.855 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: 82 Temperature: 1.350000 Total energy: -286.019266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.019266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.241091 (E_RNA) where: Base-Base interactions energy: -183.530 where: short stacking energy: -78.399 Base-Backbone interact. energy: 0.714 local terms energy: -103.425093 where: bonds (distance) C4'-P energy: -28.087 bonds (distance) P-C4' energy: -24.280 flat angles C4'-P-C4' energy: -25.248 flat angles P-C4'-P energy: -13.591 tors. eta vs tors. theta energy: -12.219 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -495.175500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.175500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.203981 (E_RNA) where: Base-Base interactions energy: -334.560 where: short stacking energy: -154.569 Base-Backbone interact. energy: -0.048 local terms energy: -160.596008 where: bonds (distance) C4'-P energy: -23.306 bonds (distance) P-C4' energy: -30.453 flat angles C4'-P-C4' energy: -32.864 flat angles P-C4'-P energy: -27.844 tors. eta vs tors. theta energy: -46.129 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -480.814499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.814499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.818959 (E_RNA) where: Base-Base interactions energy: -332.899 where: short stacking energy: -145.877 Base-Backbone interact. energy: 0.324 local terms energy: -148.243912 where: bonds (distance) C4'-P energy: -24.377 bonds (distance) P-C4' energy: -27.766 flat angles C4'-P-C4' energy: -29.500 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -42.556 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -476.857862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.857862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.880288 (E_RNA) where: Base-Base interactions energy: -330.033 where: short stacking energy: -147.274 Base-Backbone interact. energy: -0.129 local terms energy: -146.718632 where: bonds (distance) C4'-P energy: -22.837 bonds (distance) P-C4' energy: -30.688 flat angles C4'-P-C4' energy: -28.179 flat angles P-C4'-P energy: -20.535 tors. eta vs tors. theta energy: -44.479 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -466.221131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.221131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.325524 (E_RNA) where: Base-Base interactions energy: -331.079 where: short stacking energy: -146.247 Base-Backbone interact. energy: 0.689 local terms energy: -135.935743 where: bonds (distance) C4'-P energy: -28.181 bonds (distance) P-C4' energy: -26.929 flat angles C4'-P-C4' energy: -28.734 flat angles P-C4'-P energy: -11.274 tors. eta vs tors. theta energy: -40.818 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: 5 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -432.027247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.027247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.126991 (E_RNA) where: Base-Base interactions energy: -294.427 where: short stacking energy: -133.931 Base-Backbone interact. energy: -0.012 local terms energy: -137.687381 where: bonds (distance) C4'-P energy: -24.259 bonds (distance) P-C4' energy: -23.452 flat angles C4'-P-C4' energy: -27.868 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -39.492 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -405.829283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.829283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.829283 (E_RNA) where: Base-Base interactions energy: -272.431 where: short stacking energy: -123.139 Base-Backbone interact. energy: -0.075 local terms energy: -133.322955 where: bonds (distance) C4'-P energy: -19.726 bonds (distance) P-C4' energy: -29.408 flat angles C4'-P-C4' energy: -26.179 flat angles P-C4'-P energy: -18.914 tors. eta vs tors. theta energy: -39.096 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -404.084320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.084320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.191818 (E_RNA) where: Base-Base interactions energy: -279.491 where: short stacking energy: -130.650 Base-Backbone interact. energy: -0.127 local terms energy: -124.573435 where: bonds (distance) C4'-P energy: -26.634 bonds (distance) P-C4' energy: -19.934 flat angles C4'-P-C4' energy: -26.397 flat angles P-C4'-P energy: -17.074 tors. eta vs tors. theta energy: -34.534 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: 10 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -342.158532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.158532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.221906 (E_RNA) where: Base-Base interactions energy: -230.694 where: short stacking energy: -107.653 Base-Backbone interact. energy: -0.190 local terms energy: -111.337896 where: bonds (distance) C4'-P energy: -26.440 bonds (distance) P-C4' energy: -29.170 flat angles C4'-P-C4' energy: -25.012 flat angles P-C4'-P energy: -7.204 tors. eta vs tors. theta energy: -23.511 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: 9 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -295.645347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.645347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.684685 (E_RNA) where: Base-Base interactions energy: -193.635 where: short stacking energy: -78.581 Base-Backbone interact. energy: 1.629 local terms energy: -103.678567 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -30.120 flat angles C4'-P-C4' energy: -25.497 flat angles P-C4'-P energy: -13.459 tors. eta vs tors. theta energy: -11.977 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: 7 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -270.385740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.385740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.603993 (E_RNA) where: Base-Base interactions energy: -167.931 where: short stacking energy: -61.345 Base-Backbone interact. energy: -0.152 local terms energy: -102.521205 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -29.362 flat angles C4'-P-C4' energy: -16.151 flat angles P-C4'-P energy: -15.741 tors. eta vs tors. theta energy: -14.797 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -493.545874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.545874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.567155 (E_RNA) where: Base-Base interactions energy: -340.086 where: short stacking energy: -155.837 Base-Backbone interact. energy: -0.177 local terms energy: -153.304488 where: bonds (distance) C4'-P energy: -29.601 bonds (distance) P-C4' energy: -26.552 flat angles C4'-P-C4' energy: -28.939 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -46.316 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: 6 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -489.880439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.880439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.891869 (E_RNA) where: Base-Base interactions energy: -332.259 where: short stacking energy: -158.028 Base-Backbone interact. energy: 0.380 local terms energy: -158.012811 where: bonds (distance) C4'-P energy: -26.288 bonds (distance) P-C4' energy: -27.412 flat angles C4'-P-C4' energy: -31.924 flat angles P-C4'-P energy: -25.607 tors. eta vs tors. theta energy: -46.781 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -478.350779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.350779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.362746 (E_RNA) where: Base-Base interactions energy: -327.912 where: short stacking energy: -146.908 Base-Backbone interact. energy: -0.012 local terms energy: -150.438326 where: bonds (distance) C4'-P energy: -25.993 bonds (distance) P-C4' energy: -26.092 flat angles C4'-P-C4' energy: -28.495 flat angles P-C4'-P energy: -24.824 tors. eta vs tors. theta energy: -45.035 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -460.100478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.100478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.192360 (E_RNA) where: Base-Base interactions energy: -307.191 where: short stacking energy: -143.875 Base-Backbone interact. energy: -0.183 local terms energy: -152.818830 where: bonds (distance) C4'-P energy: -25.057 bonds (distance) P-C4' energy: -27.094 flat angles C4'-P-C4' energy: -33.057 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -46.265 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -420.362464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.362464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.626554 (E_RNA) where: Base-Base interactions energy: -286.207 where: short stacking energy: -125.312 Base-Backbone interact. energy: 0.412 local terms energy: -134.831421 where: bonds (distance) C4'-P energy: -20.912 bonds (distance) P-C4' energy: -29.151 flat angles C4'-P-C4' energy: -25.045 flat angles P-C4'-P energy: -21.151 tors. eta vs tors. theta energy: -38.573 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -406.573307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.573307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.782534 (E_RNA) where: Base-Base interactions energy: -274.561 where: short stacking energy: -124.794 Base-Backbone interact. energy: -0.752 local terms energy: -131.469351 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -24.346 flat angles C4'-P-C4' energy: -22.522 flat angles P-C4'-P energy: -27.420 tors. eta vs tors. theta energy: -33.704 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: 1 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -392.726079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.726079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.726079 (E_RNA) where: Base-Base interactions energy: -265.801 where: short stacking energy: -116.503 Base-Backbone interact. energy: -0.030 local terms energy: -126.895304 where: bonds (distance) C4'-P energy: -21.377 bonds (distance) P-C4' energy: -25.343 flat angles C4'-P-C4' energy: -28.331 flat angles P-C4'-P energy: -22.195 tors. eta vs tors. theta energy: -29.649 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -348.999961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.999961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.035902 (E_RNA) where: Base-Base interactions energy: -235.498 where: short stacking energy: -112.639 Base-Backbone interact. energy: -0.091 local terms energy: -113.447822 where: bonds (distance) C4'-P energy: -24.527 bonds (distance) P-C4' energy: -21.613 flat angles C4'-P-C4' energy: -23.213 flat angles P-C4'-P energy: -13.788 tors. eta vs tors. theta energy: -30.306 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: 9 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -300.716663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.716663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.964357 (E_RNA) where: Base-Base interactions energy: -205.205 where: short stacking energy: -89.107 Base-Backbone interact. energy: 0.780 local terms energy: -96.538506 where: bonds (distance) C4'-P energy: -22.954 bonds (distance) P-C4' energy: -20.793 flat angles C4'-P-C4' energy: -24.540 flat angles P-C4'-P energy: -17.473 tors. eta vs tors. theta energy: -10.778 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: 7 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -280.495405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.495405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.636709 (E_RNA) where: Base-Base interactions energy: -179.010 where: short stacking energy: -77.374 Base-Backbone interact. energy: 0.035 local terms energy: -101.662099 where: bonds (distance) C4'-P energy: -21.418 bonds (distance) P-C4' energy: -29.026 flat angles C4'-P-C4' energy: -27.444 flat angles P-C4'-P energy: -11.828 tors. eta vs tors. theta energy: -11.946 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: 1, replica: 4 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -487.485872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.485872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.485872 (E_RNA) where: Base-Base interactions energy: -333.717 where: short stacking energy: -150.917 Base-Backbone interact. energy: -0.104 local terms energy: -153.665437 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -31.867 flat angles C4'-P-C4' energy: -31.475 flat angles P-C4'-P energy: -28.348 tors. eta vs tors. theta energy: -39.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -484.745660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.745660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.822648 (E_RNA) where: Base-Base interactions energy: -330.682 where: short stacking energy: -155.327 Base-Backbone interact. energy: -0.017 local terms energy: -154.123645 where: bonds (distance) C4'-P energy: -27.926 bonds (distance) P-C4' energy: -26.143 flat angles C4'-P-C4' energy: -33.496 flat angles P-C4'-P energy: -18.368 tors. eta vs tors. theta energy: -48.192 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: 85 Temperature: 1.000000 Total energy: -471.917470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.917470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.928612 (E_RNA) where: Base-Base interactions energy: -321.516 where: short stacking energy: -141.423 Base-Backbone interact. energy: -0.008 local terms energy: -150.404433 where: bonds (distance) C4'-P energy: -28.158 bonds (distance) P-C4' energy: -28.108 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -43.394 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -470.468626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.468626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.487770 (E_RNA) where: Base-Base interactions energy: -329.619 where: short stacking energy: -142.608 Base-Backbone interact. energy: -0.003 local terms energy: -140.865892 where: bonds (distance) C4'-P energy: -23.699 bonds (distance) P-C4' energy: -21.944 flat angles C4'-P-C4' energy: -28.131 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -44.607 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: 5 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -427.400120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.400120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.400120 (E_RNA) where: Base-Base interactions energy: -290.186 where: short stacking energy: -134.635 Base-Backbone interact. energy: -0.003 local terms energy: -137.211203 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -23.467 flat angles C4'-P-C4' energy: -25.878 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -40.526 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: 6, replica: 1 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -403.983713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.983713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.064178 (E_RNA) where: Base-Base interactions energy: -280.581 where: short stacking energy: -126.040 Base-Backbone interact. energy: -0.877 local terms energy: -122.606888 where: bonds (distance) C4'-P energy: -16.534 bonds (distance) P-C4' energy: -21.177 flat angles C4'-P-C4' energy: -28.890 flat angles P-C4'-P energy: -19.473 tors. eta vs tors. theta energy: -36.533 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: 7, replica: 2 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -397.875449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.875449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.118092 (E_RNA) where: Base-Base interactions energy: -278.074 where: short stacking energy: -121.272 Base-Backbone interact. energy: -0.367 local terms energy: -119.677091 where: bonds (distance) C4'-P energy: -14.661 bonds (distance) P-C4' energy: -26.765 flat angles C4'-P-C4' energy: -22.737 flat angles P-C4'-P energy: -20.340 tors. eta vs tors. theta energy: -35.174 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: 9 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -291.576404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.576404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.687502 (E_RNA) where: Base-Base interactions energy: -192.165 where: short stacking energy: -87.922 Base-Backbone interact. energy: -0.470 local terms energy: -99.053082 where: bonds (distance) C4'-P energy: -22.275 bonds (distance) P-C4' energy: -24.266 flat angles C4'-P-C4' energy: -24.272 flat angles P-C4'-P energy: -15.371 tors. eta vs tors. theta energy: -12.870 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: 10 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -364.005956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.005956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.124348 (E_RNA) where: Base-Base interactions energy: -250.949 where: short stacking energy: -114.802 Base-Backbone interact. energy: -0.035 local terms energy: -113.139788 where: bonds (distance) C4'-P energy: -23.508 bonds (distance) P-C4' energy: -24.548 flat angles C4'-P-C4' energy: -24.541 flat angles P-C4'-P energy: -10.977 tors. eta vs tors. theta energy: -29.566 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: 7 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -285.962080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.962080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.969521 (E_RNA) where: Base-Base interactions energy: -191.157 where: short stacking energy: -88.532 Base-Backbone interact. energy: -0.274 local terms energy: -94.538892 where: bonds (distance) C4'-P energy: -14.694 bonds (distance) P-C4' energy: -25.202 flat angles C4'-P-C4' energy: -20.244 flat angles P-C4'-P energy: -19.468 tors. eta vs tors. theta energy: -14.931 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -484.822704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.822704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.822704 (E_RNA) where: Base-Base interactions energy: -325.557 where: short stacking energy: -147.024 Base-Backbone interact. energy: 0.159 local terms energy: -159.424907 where: bonds (distance) C4'-P energy: -29.492 bonds (distance) P-C4' energy: -26.878 flat angles C4'-P-C4' energy: -34.254 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -46.643 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: 2, replica: 4 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -481.995784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.995784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.024067 (E_RNA) where: Base-Base interactions energy: -333.377 where: short stacking energy: -156.388 Base-Backbone interact. energy: -0.014 local terms energy: -148.632721 where: bonds (distance) C4'-P energy: -23.119 bonds (distance) P-C4' energy: -25.967 flat angles C4'-P-C4' energy: -31.451 flat angles P-C4'-P energy: -24.368 tors. eta vs tors. theta energy: -43.728 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -476.170405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.170405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.196933 (E_RNA) where: Base-Base interactions energy: -324.887 where: short stacking energy: -149.211 Base-Backbone interact. energy: -0.071 local terms energy: -151.238690 where: bonds (distance) C4'-P energy: -27.186 bonds (distance) P-C4' energy: -24.818 flat angles C4'-P-C4' energy: -32.809 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -42.855 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -467.729804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.729804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.793476 (E_RNA) where: Base-Base interactions energy: -324.957 where: short stacking energy: -138.262 Base-Backbone interact. energy: -0.365 local terms energy: -142.471157 where: bonds (distance) C4'-P energy: -24.473 bonds (distance) P-C4' energy: -26.089 flat angles C4'-P-C4' energy: -31.829 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -38.245 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: 1 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -412.547279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.547279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.547279 (E_RNA) where: Base-Base interactions energy: -282.138 where: short stacking energy: -126.389 Base-Backbone interact. energy: -0.518 local terms energy: -129.890476 where: bonds (distance) C4'-P energy: -20.319 bonds (distance) P-C4' energy: -26.248 flat angles C4'-P-C4' energy: -26.424 flat angles P-C4'-P energy: -22.113 tors. eta vs tors. theta energy: -34.787 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -445.922487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.922487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.278133 (E_RNA) where: Base-Base interactions energy: -306.845 where: short stacking energy: -143.031 Base-Backbone interact. energy: -0.000 local terms energy: -139.433028 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -19.998 flat angles C4'-P-C4' energy: -28.925 flat angles P-C4'-P energy: -18.071 tors. eta vs tors. theta energy: -46.043 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -391.948779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.948779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.948779 (E_RNA) where: Base-Base interactions energy: -264.308 where: short stacking energy: -114.178 Base-Backbone interact. energy: 6.005 local terms energy: -133.645593 where: bonds (distance) C4'-P energy: -26.055 bonds (distance) P-C4' energy: -27.788 flat angles C4'-P-C4' energy: -28.102 flat angles P-C4'-P energy: -21.380 tors. eta vs tors. theta energy: -30.320 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: 8, replica: 9 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -297.069983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.069983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.130670 (E_RNA) where: Base-Base interactions energy: -194.343 where: short stacking energy: -84.657 Base-Backbone interact. energy: -0.590 local terms energy: -102.197395 where: bonds (distance) C4'-P energy: -24.274 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -19.291 flat angles P-C4'-P energy: -17.232 tors. eta vs tors. theta energy: -15.475 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: 10 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -361.428399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.428399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.573808 (E_RNA) where: Base-Base interactions energy: -243.689 where: short stacking energy: -107.806 Base-Backbone interact. energy: -0.106 local terms energy: -117.778834 where: bonds (distance) C4'-P energy: -28.602 bonds (distance) P-C4' energy: -18.151 flat angles C4'-P-C4' energy: -27.483 flat angles P-C4'-P energy: -13.398 tors. eta vs tors. theta energy: -30.146 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: 7 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -304.920027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.920027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.111220 (E_RNA) where: Base-Base interactions energy: -200.020 where: short stacking energy: -88.701 Base-Backbone interact. energy: -2.025 local terms energy: -103.066098 where: bonds (distance) C4'-P energy: -20.983 bonds (distance) P-C4' energy: -22.456 flat angles C4'-P-C4' energy: -26.586 flat angles P-C4'-P energy: -16.119 tors. eta vs tors. theta energy: -16.922 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -493.602337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.602337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.755701 (E_RNA) where: Base-Base interactions energy: -327.113 where: short stacking energy: -161.472 Base-Backbone interact. energy: -0.033 local terms energy: -166.610087 where: bonds (distance) C4'-P energy: -28.304 bonds (distance) P-C4' energy: -29.939 flat angles C4'-P-C4' energy: -34.572 flat angles P-C4'-P energy: -24.902 tors. eta vs tors. theta energy: -48.893 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -484.189688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.189688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.212831 (E_RNA) where: Base-Base interactions energy: -330.401 where: short stacking energy: -151.707 Base-Backbone interact. energy: -0.001 local terms energy: -153.810640 where: bonds (distance) C4'-P energy: -22.744 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -34.420 flat angles P-C4'-P energy: -26.292 tors. eta vs tors. theta energy: -45.523 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: 8 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -476.691232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.691232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.910251 (E_RNA) where: Base-Base interactions energy: -322.344 where: short stacking energy: -144.426 Base-Backbone interact. energy: -0.005 local terms energy: -154.561277 where: bonds (distance) C4'-P energy: -28.667 bonds (distance) P-C4' energy: -28.353 flat angles C4'-P-C4' energy: -30.584 flat angles P-C4'-P energy: -23.091 tors. eta vs tors. theta energy: -43.866 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -469.817592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.817592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.096630 (E_RNA) where: Base-Base interactions energy: -328.551 where: short stacking energy: -150.417 Base-Backbone interact. energy: -0.002 local terms energy: -141.544080 where: bonds (distance) C4'-P energy: -22.913 bonds (distance) P-C4' energy: -22.586 flat angles C4'-P-C4' energy: -32.316 flat angles P-C4'-P energy: -19.027 tors. eta vs tors. theta energy: -44.703 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: 5, replica: 1 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -442.517555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.517555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.580717 (E_RNA) where: Base-Base interactions energy: -306.658 where: short stacking energy: -134.316 Base-Backbone interact. energy: -0.016 local terms energy: -135.906244 where: bonds (distance) C4'-P energy: -22.918 bonds (distance) P-C4' energy: -24.337 flat angles C4'-P-C4' energy: -28.812 flat angles P-C4'-P energy: -20.096 tors. eta vs tors. theta energy: -39.742 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: 87 Temperature: 1.150000 Total energy: -462.457299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.457299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.598431 (E_RNA) where: Base-Base interactions energy: -308.900 where: short stacking energy: -136.363 Base-Backbone interact. energy: -0.241 local terms energy: -153.456701 where: bonds (distance) C4'-P energy: -28.888 bonds (distance) P-C4' energy: -25.875 flat angles C4'-P-C4' energy: -34.398 flat angles P-C4'-P energy: -19.844 tors. eta vs tors. theta energy: -44.452 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -393.060703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.060703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.280552 (E_RNA) where: Base-Base interactions energy: -259.375 where: short stacking energy: -116.849 Base-Backbone interact. energy: -0.538 local terms energy: -133.367249 where: bonds (distance) C4'-P energy: -21.393 bonds (distance) P-C4' energy: -28.265 flat angles C4'-P-C4' energy: -26.972 flat angles P-C4'-P energy: -19.842 tors. eta vs tors. theta energy: -36.894 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -331.532600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.532600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.626052 (E_RNA) where: Base-Base interactions energy: -227.470 where: short stacking energy: -106.315 Base-Backbone interact. energy: -0.882 local terms energy: -103.273709 where: bonds (distance) C4'-P energy: -21.376 bonds (distance) P-C4' energy: -17.781 flat angles C4'-P-C4' energy: -23.374 flat angles P-C4'-P energy: -19.087 tors. eta vs tors. theta energy: -21.655 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: 9 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -284.792330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.792330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.969033 (E_RNA) where: Base-Base interactions energy: -180.927 where: short stacking energy: -78.790 Base-Backbone interact. energy: -0.674 local terms energy: -103.367833 where: bonds (distance) C4'-P energy: -21.832 bonds (distance) P-C4' energy: -29.477 flat angles C4'-P-C4' energy: -19.496 flat angles P-C4'-P energy: -17.151 tors. eta vs tors. theta energy: -15.412 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: 7 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -308.874942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.874942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.028896 (E_RNA) where: Base-Base interactions energy: -211.708 where: short stacking energy: -84.456 Base-Backbone interact. energy: -0.817 local terms energy: -96.504123 where: bonds (distance) C4'-P energy: -23.280 bonds (distance) P-C4' energy: -18.849 flat angles C4'-P-C4' energy: -18.962 flat angles P-C4'-P energy: -15.886 tors. eta vs tors. theta energy: -19.525 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -483.732163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.732163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.829978 (E_RNA) where: Base-Base interactions energy: -334.169 where: short stacking energy: -149.229 Base-Backbone interact. energy: -0.300 local terms energy: -149.360299 where: bonds (distance) C4'-P energy: -29.118 bonds (distance) P-C4' energy: -28.039 flat angles C4'-P-C4' energy: -29.479 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -40.539 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: 6 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -478.041444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.041444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.277284 (E_RNA) where: Base-Base interactions energy: -327.551 where: short stacking energy: -151.556 Base-Backbone interact. energy: 0.031 local terms energy: -150.757328 where: bonds (distance) C4'-P energy: -29.408 bonds (distance) P-C4' energy: -24.396 flat angles C4'-P-C4' energy: -33.357 flat angles P-C4'-P energy: -21.527 tors. eta vs tors. theta energy: -42.069 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: 8 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -464.353126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.353126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.382435 (E_RNA) where: Base-Base interactions energy: -320.907 where: short stacking energy: -137.032 Base-Backbone interact. energy: 0.254 local terms energy: -143.729420 where: bonds (distance) C4'-P energy: -27.429 bonds (distance) P-C4' energy: -28.194 flat angles C4'-P-C4' energy: -27.409 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -39.228 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: 88 Temperature: 1.050000 Total energy: -455.473292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.473292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.473292 (E_RNA) where: Base-Base interactions energy: -311.591 where: short stacking energy: -144.941 Base-Backbone interact. energy: -1.140 local terms energy: -142.742610 where: bonds (distance) C4'-P energy: -26.709 bonds (distance) P-C4' energy: -23.231 flat angles C4'-P-C4' energy: -28.905 flat angles P-C4'-P energy: -18.273 tors. eta vs tors. theta energy: -45.624 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: 5, replica: 5 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -468.726544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.726544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.764606 (E_RNA) where: Base-Base interactions energy: -320.942 where: short stacking energy: -150.935 Base-Backbone interact. energy: -0.196 local terms energy: -147.626483 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -25.644 flat angles C4'-P-C4' energy: -32.976 flat angles P-C4'-P energy: -19.126 tors. eta vs tors. theta energy: -42.015 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: 1 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -432.969582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.969582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.239257 (E_RNA) where: Base-Base interactions energy: -300.436 where: short stacking energy: -138.937 Base-Backbone interact. energy: -0.196 local terms energy: -132.607770 where: bonds (distance) C4'-P energy: -17.404 bonds (distance) P-C4' energy: -32.682 flat angles C4'-P-C4' energy: -24.352 flat angles P-C4'-P energy: -16.830 tors. eta vs tors. theta energy: -41.340 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: 88 Temperature: 1.200000 Total energy: -407.452830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.452830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.489813 (E_RNA) where: Base-Base interactions energy: -288.157 where: short stacking energy: -126.155 Base-Backbone interact. energy: -0.104 local terms energy: -119.228780 where: bonds (distance) C4'-P energy: -17.302 bonds (distance) P-C4' energy: -21.862 flat angles C4'-P-C4' energy: -26.440 flat angles P-C4'-P energy: -16.376 tors. eta vs tors. theta energy: -37.249 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -294.816634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.816634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.999228 (E_RNA) where: Base-Base interactions energy: -192.897 where: short stacking energy: -86.903 Base-Backbone interact. energy: -0.229 local terms energy: -101.872766 where: bonds (distance) C4'-P energy: -22.718 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -26.065 flat angles P-C4'-P energy: -8.972 tors. eta vs tors. theta energy: -15.085 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: 7 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -318.618948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.618948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.646117 (E_RNA) where: Base-Base interactions energy: -202.415 where: short stacking energy: -99.717 Base-Backbone interact. energy: -0.172 local terms energy: -116.059925 where: bonds (distance) C4'-P energy: -28.362 bonds (distance) P-C4' energy: -21.228 flat angles C4'-P-C4' energy: -25.132 flat angles P-C4'-P energy: -17.163 tors. eta vs tors. theta energy: -24.176 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: 9 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -291.711331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.711331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.117488 (E_RNA) where: Base-Base interactions energy: -188.199 where: short stacking energy: -78.221 Base-Backbone interact. energy: -0.419 local terms energy: -103.499326 where: bonds (distance) C4'-P energy: -26.994 bonds (distance) P-C4' energy: -20.443 flat angles C4'-P-C4' energy: -21.251 flat angles P-C4'-P energy: -18.039 tors. eta vs tors. theta energy: -16.772 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -482.991058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.991058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.000096 (E_RNA) where: Base-Base interactions energy: -327.482 where: short stacking energy: -148.857 Base-Backbone interact. energy: -0.102 local terms energy: -155.416733 where: bonds (distance) C4'-P energy: -30.285 bonds (distance) P-C4' energy: -28.460 flat angles C4'-P-C4' energy: -29.413 flat angles P-C4'-P energy: -21.874 tors. eta vs tors. theta energy: -45.385 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: 8 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -479.111226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.111226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.150697 (E_RNA) where: Base-Base interactions energy: -331.578 where: short stacking energy: -145.300 Base-Backbone interact. energy: -0.084 local terms energy: -147.489193 where: bonds (distance) C4'-P energy: -21.468 bonds (distance) P-C4' energy: -30.467 flat angles C4'-P-C4' energy: -29.161 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -43.889 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -479.969192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.969192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.005623 (E_RNA) where: Base-Base interactions energy: -336.880 where: short stacking energy: -146.806 Base-Backbone interact. energy: -0.603 local terms energy: -142.522826 where: bonds (distance) C4'-P energy: -27.244 bonds (distance) P-C4' energy: -26.776 flat angles C4'-P-C4' energy: -26.822 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: -41.748 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: 4, replica: 5 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -464.750129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.750129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.844792 (E_RNA) where: Base-Base interactions energy: -317.415 where: short stacking energy: -148.482 Base-Backbone interact. energy: -0.008 local terms energy: -147.421032 where: bonds (distance) C4'-P energy: -21.509 bonds (distance) P-C4' energy: -32.740 flat angles C4'-P-C4' energy: -30.039 flat angles P-C4'-P energy: -19.014 tors. eta vs tors. theta energy: -44.119 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: 3 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -438.944080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.944080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.960961 (E_RNA) where: Base-Base interactions energy: -296.099 where: short stacking energy: -128.508 Base-Backbone interact. energy: -0.675 local terms energy: -142.186692 where: bonds (distance) C4'-P energy: -28.494 bonds (distance) P-C4' energy: -24.824 flat angles C4'-P-C4' energy: -30.621 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -38.199 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -416.836295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.836295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.069812 (E_RNA) where: Base-Base interactions energy: -284.837 where: short stacking energy: -133.820 Base-Backbone interact. energy: -0.829 local terms energy: -131.404242 where: bonds (distance) C4'-P energy: -21.903 bonds (distance) P-C4' energy: -23.559 flat angles C4'-P-C4' energy: -29.152 flat angles P-C4'-P energy: -19.256 tors. eta vs tors. theta energy: -37.534 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: 2 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -405.593551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.593551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.607724 (E_RNA) where: Base-Base interactions energy: -272.123 where: short stacking energy: -131.299 Base-Backbone interact. energy: -0.176 local terms energy: -133.308920 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -22.158 flat angles C4'-P-C4' energy: -29.706 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -36.331 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -328.615748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.615748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.676426 (E_RNA) where: Base-Base interactions energy: -214.362 where: short stacking energy: -99.978 Base-Backbone interact. energy: -0.203 local terms energy: -114.112167 where: bonds (distance) C4'-P energy: -19.485 bonds (distance) P-C4' energy: -30.485 flat angles C4'-P-C4' energy: -28.976 flat angles P-C4'-P energy: -12.620 tors. eta vs tors. theta energy: -22.546 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: 10 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -297.847247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.847247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.941276 (E_RNA) where: Base-Base interactions energy: -190.588 where: short stacking energy: -83.211 Base-Backbone interact. energy: -1.372 local terms energy: -105.981231 where: bonds (distance) C4'-P energy: -20.613 bonds (distance) P-C4' energy: -25.931 flat angles C4'-P-C4' energy: -21.978 flat angles P-C4'-P energy: -16.358 tors. eta vs tors. theta energy: -21.100 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: 89 Temperature: 1.350000 Total energy: -318.499269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.499269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.599315 (E_RNA) where: Base-Base interactions energy: -218.554 where: short stacking energy: -96.800 Base-Backbone interact. energy: -0.327 local terms energy: -99.718102 where: bonds (distance) C4'-P energy: -13.499 bonds (distance) P-C4' energy: -23.427 flat angles C4'-P-C4' energy: -26.514 flat angles P-C4'-P energy: -18.712 tors. eta vs tors. theta energy: -17.567 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -496.914924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.914924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.930442 (E_RNA) where: Base-Base interactions energy: -340.571 where: short stacking energy: -149.925 Base-Backbone interact. energy: -0.003 local terms energy: -156.357182 where: bonds (distance) C4'-P energy: -25.140 bonds (distance) P-C4' energy: -29.737 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -24.615 tors. eta vs tors. theta energy: -46.082 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: 90 Temperature: 0.950000 Total energy: -483.470726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.470726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.665233 (E_RNA) where: Base-Base interactions energy: -330.009 where: short stacking energy: -149.774 Base-Backbone interact. energy: -0.244 local terms energy: -153.411686 where: bonds (distance) C4'-P energy: -19.271 bonds (distance) P-C4' energy: -30.046 flat angles C4'-P-C4' energy: -33.818 flat angles P-C4'-P energy: -23.350 tors. eta vs tors. theta energy: -46.926 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -475.848969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.848969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.848969 (E_RNA) where: Base-Base interactions energy: -329.727 where: short stacking energy: -154.895 Base-Backbone interact. energy: -0.288 local terms energy: -145.834050 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -22.227 flat angles C4'-P-C4' energy: -31.520 flat angles P-C4'-P energy: -24.454 tors. eta vs tors. theta energy: -45.274 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: 4, replica: 6 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -460.550613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.550613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.704983 (E_RNA) where: Base-Base interactions energy: -310.234 where: short stacking energy: -147.644 Base-Backbone interact. energy: -0.447 local terms energy: -150.024144 where: bonds (distance) C4'-P energy: -28.553 bonds (distance) P-C4' energy: -27.352 flat angles C4'-P-C4' energy: -28.493 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -42.661 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -452.182961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.182961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.339435 (E_RNA) where: Base-Base interactions energy: -313.506 where: short stacking energy: -143.021 Base-Backbone interact. energy: -0.226 local terms energy: -138.606702 where: bonds (distance) C4'-P energy: -21.857 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -31.636 flat angles P-C4'-P energy: -14.250 tors. eta vs tors. theta energy: -43.307 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: 1 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -410.460738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.460738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.716977 (E_RNA) where: Base-Base interactions energy: -273.483 where: short stacking energy: -128.865 Base-Backbone interact. energy: -0.107 local terms energy: -137.126872 where: bonds (distance) C4'-P energy: -19.109 bonds (distance) P-C4' energy: -28.340 flat angles C4'-P-C4' energy: -33.118 flat angles P-C4'-P energy: -19.641 tors. eta vs tors. theta energy: -36.919 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: 7, replica: 2 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -394.743072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.743072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.802500 (E_RNA) where: Base-Base interactions energy: -279.205 where: short stacking energy: -126.535 Base-Backbone interact. energy: -0.796 local terms energy: -114.801787 where: bonds (distance) C4'-P energy: -17.906 bonds (distance) P-C4' energy: -20.514 flat angles C4'-P-C4' energy: -27.987 flat angles P-C4'-P energy: -17.061 tors. eta vs tors. theta energy: -31.334 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: 7 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -299.948850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.948850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.963854 (E_RNA) where: Base-Base interactions energy: -198.601 where: short stacking energy: -82.804 Base-Backbone interact. energy: -0.159 local terms energy: -101.203529 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -24.298 flat angles C4'-P-C4' energy: -20.251 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -11.387 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: 90 Temperature: 1.300000 Total energy: -322.380576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.380576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.471300 (E_RNA) where: Base-Base interactions energy: -213.476 where: short stacking energy: -99.726 Base-Backbone interact. energy: -0.429 local terms energy: -108.566714 where: bonds (distance) C4'-P energy: -18.187 bonds (distance) P-C4' energy: -25.196 flat angles C4'-P-C4' energy: -27.299 flat angles P-C4'-P energy: -15.797 tors. eta vs tors. theta energy: -22.088 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -277.594730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.594730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.773949 (E_RNA) where: Base-Base interactions energy: -164.409 where: short stacking energy: -67.638 Base-Backbone interact. energy: -0.845 local terms energy: -112.520599 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -25.182 flat angles C4'-P-C4' energy: -27.353 flat angles P-C4'-P energy: -19.935 tors. eta vs tors. theta energy: -17.410 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: 8 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -482.055606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.055606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.075972 (E_RNA) where: Base-Base interactions energy: -328.081 where: short stacking energy: -153.644 Base-Backbone interact. energy: -0.125 local terms energy: -153.870223 where: bonds (distance) C4'-P energy: -25.909 bonds (distance) P-C4' energy: -31.112 flat angles C4'-P-C4' energy: -30.221 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -44.016 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: 91 Temperature: 0.950000 Total energy: -492.157853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.157853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.174939 (E_RNA) where: Base-Base interactions energy: -338.781 where: short stacking energy: -154.553 Base-Backbone interact. energy: -0.710 local terms energy: -152.683748 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -30.138 flat angles C4'-P-C4' energy: -32.582 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -44.095 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: 5 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -463.165282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.165282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.266115 (E_RNA) where: Base-Base interactions energy: -316.766 where: short stacking energy: -144.762 Base-Backbone interact. energy: -1.164 local terms energy: -145.335612 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -24.471 flat angles C4'-P-C4' energy: -29.062 flat angles P-C4'-P energy: -21.200 tors. eta vs tors. theta energy: -44.984 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: 3 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -468.566309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.566309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.641723 (E_RNA) where: Base-Base interactions energy: -323.209 where: short stacking energy: -143.626 Base-Backbone interact. energy: -0.009 local terms energy: -145.423427 where: bonds (distance) C4'-P energy: -29.707 bonds (distance) P-C4' energy: -24.551 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -17.074 tors. eta vs tors. theta energy: -43.509 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: 91 Temperature: 1.100000 Total energy: -455.666377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.666377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.673818 (E_RNA) where: Base-Base interactions energy: -313.014 where: short stacking energy: -136.122 Base-Backbone interact. energy: -0.142 local terms energy: -142.518097 where: bonds (distance) C4'-P energy: -24.910 bonds (distance) P-C4' energy: -27.008 flat angles C4'-P-C4' energy: -25.682 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -44.345 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -443.515285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.515285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.713965 (E_RNA) where: Base-Base interactions energy: -310.059 where: short stacking energy: -145.764 Base-Backbone interact. energy: -0.051 local terms energy: -133.603576 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -19.546 flat angles C4'-P-C4' energy: -27.345 flat angles P-C4'-P energy: -21.591 tors. eta vs tors. theta energy: -41.794 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -416.950188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.950188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.022824 (E_RNA) where: Base-Base interactions energy: -287.096 where: short stacking energy: -131.583 Base-Backbone interact. energy: -0.152 local terms energy: -129.774852 where: bonds (distance) C4'-P energy: -17.067 bonds (distance) P-C4' energy: -21.435 flat angles C4'-P-C4' energy: -31.836 flat angles P-C4'-P energy: -18.787 tors. eta vs tors. theta energy: -40.650 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -338.587412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.587412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.695013 (E_RNA) where: Base-Base interactions energy: -221.790 where: short stacking energy: -110.885 Base-Backbone interact. energy: -0.022 local terms energy: -116.883002 where: bonds (distance) C4'-P energy: -18.305 bonds (distance) P-C4' energy: -21.567 flat angles C4'-P-C4' energy: -25.609 flat angles P-C4'-P energy: -18.073 tors. eta vs tors. theta energy: -33.328 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: 7 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -318.785366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.785366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.049092 (E_RNA) where: Base-Base interactions energy: -210.119 where: short stacking energy: -99.987 Base-Backbone interact. energy: -0.386 local terms energy: -108.543617 where: bonds (distance) C4'-P energy: -19.827 bonds (distance) P-C4' energy: -30.704 flat angles C4'-P-C4' energy: -26.841 flat angles P-C4'-P energy: -11.490 tors. eta vs tors. theta energy: -19.682 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: 10, replica: 10 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -286.041414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.041414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.195167 (E_RNA) where: Base-Base interactions energy: -189.816 where: short stacking energy: -87.716 Base-Backbone interact. energy: 0.554 local terms energy: -96.933885 where: bonds (distance) C4'-P energy: -20.330 bonds (distance) P-C4' energy: -20.742 flat angles C4'-P-C4' energy: -19.250 flat angles P-C4'-P energy: -15.049 tors. eta vs tors. theta energy: -21.562 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -490.877032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.877032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.897669 (E_RNA) where: Base-Base interactions energy: -335.999 where: short stacking energy: -153.276 Base-Backbone interact. energy: -0.218 local terms energy: -154.680623 where: bonds (distance) C4'-P energy: -29.711 bonds (distance) P-C4' energy: -24.439 flat angles C4'-P-C4' energy: -31.209 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -45.827 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: 92 Temperature: 0.950000 Total energy: -486.233788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.233788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.320821 (E_RNA) where: Base-Base interactions energy: -336.306 where: short stacking energy: -152.706 Base-Backbone interact. energy: -0.257 local terms energy: -149.757323 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -28.410 flat angles C4'-P-C4' energy: -28.482 flat angles P-C4'-P energy: -19.181 tors. eta vs tors. theta energy: -48.158 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -469.582939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.582939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.697011 (E_RNA) where: Base-Base interactions energy: -331.672 where: short stacking energy: -162.489 Base-Backbone interact. energy: -0.128 local terms energy: -137.896798 where: bonds (distance) C4'-P energy: -24.423 bonds (distance) P-C4' energy: -23.256 flat angles C4'-P-C4' energy: -25.068 flat angles P-C4'-P energy: -19.383 tors. eta vs tors. theta energy: -45.766 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: 4, replica: 5 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -457.735170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.735170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.735170 (E_RNA) where: Base-Base interactions energy: -318.228 where: short stacking energy: -149.878 Base-Backbone interact. energy: -0.590 local terms energy: -138.917356 where: bonds (distance) C4'-P energy: -21.816 bonds (distance) P-C4' energy: -24.555 flat angles C4'-P-C4' energy: -25.152 flat angles P-C4'-P energy: -24.677 tors. eta vs tors. theta energy: -42.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -451.382435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.382435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.577826 (E_RNA) where: Base-Base interactions energy: -305.419 where: short stacking energy: -145.068 Base-Backbone interact. energy: -0.189 local terms energy: -145.969387 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -20.288 flat angles C4'-P-C4' energy: -33.473 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -44.922 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: 6 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -435.531678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.531678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.590532 (E_RNA) where: Base-Base interactions energy: -287.727 where: short stacking energy: -126.928 Base-Backbone interact. energy: 1.503 local terms energy: -149.366765 where: bonds (distance) C4'-P energy: -31.241 bonds (distance) P-C4' energy: -27.487 flat angles C4'-P-C4' energy: -26.766 flat angles P-C4'-P energy: -24.734 tors. eta vs tors. theta energy: -39.140 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: 2 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -399.202651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.202651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.461097 (E_RNA) where: Base-Base interactions energy: -275.140 where: short stacking energy: -125.101 Base-Backbone interact. energy: -0.284 local terms energy: -124.036516 where: bonds (distance) C4'-P energy: -27.525 bonds (distance) P-C4' energy: -25.153 flat angles C4'-P-C4' energy: -26.629 flat angles P-C4'-P energy: -16.237 tors. eta vs tors. theta energy: -28.492 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: 8, replica: 9 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -322.636909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.636909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.790584 (E_RNA) where: Base-Base interactions energy: -220.579 where: short stacking energy: -94.330 Base-Backbone interact. energy: -0.216 local terms energy: -101.995726 where: bonds (distance) C4'-P energy: -21.421 bonds (distance) P-C4' energy: -22.791 flat angles C4'-P-C4' energy: -29.542 flat angles P-C4'-P energy: -13.995 tors. eta vs tors. theta energy: -14.246 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -308.735815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.735815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.769449 (E_RNA) where: Base-Base interactions energy: -201.549 where: short stacking energy: -99.429 Base-Backbone interact. energy: -1.001 local terms energy: -106.218605 where: bonds (distance) C4'-P energy: -14.814 bonds (distance) P-C4' energy: -24.724 flat angles C4'-P-C4' energy: -25.640 flat angles P-C4'-P energy: -19.457 tors. eta vs tors. theta energy: -21.583 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -297.418850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.418850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.870210 (E_RNA) where: Base-Base interactions energy: -198.990 where: short stacking energy: -91.967 Base-Backbone interact. energy: -2.068 local terms energy: -96.812002 where: bonds (distance) C4'-P energy: -14.849 bonds (distance) P-C4' energy: -22.025 flat angles C4'-P-C4' energy: -27.851 flat angles P-C4'-P energy: -12.292 tors. eta vs tors. theta energy: -19.794 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: 1, replica: 4 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -494.209281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.209281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.209281 (E_RNA) where: Base-Base interactions energy: -350.096 where: short stacking energy: -161.895 Base-Backbone interact. energy: -0.089 local terms energy: -144.024951 where: bonds (distance) C4'-P energy: -21.442 bonds (distance) P-C4' energy: -22.936 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -45.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -491.848165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.848165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.074148 (E_RNA) where: Base-Base interactions energy: -337.789 where: short stacking energy: -154.645 Base-Backbone interact. energy: -0.006 local terms energy: -154.278584 where: bonds (distance) C4'-P energy: -27.372 bonds (distance) P-C4' energy: -25.305 flat angles C4'-P-C4' energy: -28.982 flat angles P-C4'-P energy: -27.023 tors. eta vs tors. theta energy: -45.596 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -481.801833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.801833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.819892 (E_RNA) where: Base-Base interactions energy: -326.687 where: short stacking energy: -151.488 Base-Backbone interact. energy: -0.002 local terms energy: -155.131300 where: bonds (distance) C4'-P energy: -30.391 bonds (distance) P-C4' energy: -27.256 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -44.329 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: 5 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -463.842613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.842613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.898898 (E_RNA) where: Base-Base interactions energy: -323.538 where: short stacking energy: -145.844 Base-Backbone interact. energy: -0.147 local terms energy: -140.213970 where: bonds (distance) C4'-P energy: -27.454 bonds (distance) P-C4' energy: -22.388 flat angles C4'-P-C4' energy: -26.498 flat angles P-C4'-P energy: -19.166 tors. eta vs tors. theta energy: -44.708 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -404.941420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.941420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.001430 (E_RNA) where: Base-Base interactions energy: -273.974 where: short stacking energy: -120.286 Base-Backbone interact. energy: -0.698 local terms energy: -130.329952 where: bonds (distance) C4'-P energy: -19.169 bonds (distance) P-C4' energy: -29.839 flat angles C4'-P-C4' energy: -30.477 flat angles P-C4'-P energy: -17.907 tors. eta vs tors. theta energy: -32.938 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -446.392755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.392755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.495922 (E_RNA) where: Base-Base interactions energy: -304.203 where: short stacking energy: -134.557 Base-Backbone interact. energy: -0.492 local terms energy: -141.801514 where: bonds (distance) C4'-P energy: -27.098 bonds (distance) P-C4' energy: -24.701 flat angles C4'-P-C4' energy: -26.908 flat angles P-C4'-P energy: -21.952 tors. eta vs tors. theta energy: -41.143 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -395.390922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.390922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.406792 (E_RNA) where: Base-Base interactions energy: -279.157 where: short stacking energy: -116.019 Base-Backbone interact. energy: -0.560 local terms energy: -115.689269 where: bonds (distance) C4'-P energy: -26.142 bonds (distance) P-C4' energy: -19.262 flat angles C4'-P-C4' energy: -23.840 flat angles P-C4'-P energy: -17.270 tors. eta vs tors. theta energy: -29.175 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: 93 Temperature: 1.250000 Total energy: -337.159319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.159319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.524013 (E_RNA) where: Base-Base interactions energy: -225.278 where: short stacking energy: -102.142 Base-Backbone interact. energy: -1.042 local terms energy: -111.203936 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -26.389 flat angles C4'-P-C4' energy: -23.576 flat angles P-C4'-P energy: -13.452 tors. eta vs tors. theta energy: -24.612 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: 9, replica: 7 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -324.977311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.977311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.079800 (E_RNA) where: Base-Base interactions energy: -212.061 where: short stacking energy: -102.690 Base-Backbone interact. energy: -0.178 local terms energy: -112.839948 where: bonds (distance) C4'-P energy: -25.298 bonds (distance) P-C4' energy: -23.018 flat angles C4'-P-C4' energy: -26.841 flat angles P-C4'-P energy: -14.482 tors. eta vs tors. theta energy: -23.201 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: 93 Temperature: 1.350000 Total energy: -291.314984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.314984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.370865 (E_RNA) where: Base-Base interactions energy: -203.845 where: short stacking energy: -88.597 Base-Backbone interact. energy: -0.062 local terms energy: -87.463211 where: bonds (distance) C4'-P energy: -13.321 bonds (distance) P-C4' energy: -15.132 flat angles C4'-P-C4' energy: -20.983 flat angles P-C4'-P energy: -17.639 tors. eta vs tors. theta energy: -20.388 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: 94 Temperature: 0.900000 Total energy: -493.388121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.388121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.458787 (E_RNA) where: Base-Base interactions energy: -344.148 where: short stacking energy: -158.580 Base-Backbone interact. energy: 1.394 local terms energy: -150.704506 where: bonds (distance) C4'-P energy: -30.232 bonds (distance) P-C4' energy: -19.339 flat angles C4'-P-C4' energy: -32.939 flat angles P-C4'-P energy: -21.793 tors. eta vs tors. theta energy: -46.402 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: 3 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -481.209823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.209823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.239833 (E_RNA) where: Base-Base interactions energy: -329.870 where: short stacking energy: -154.931 Base-Backbone interact. energy: 0.495 local terms energy: -151.864831 where: bonds (distance) C4'-P energy: -24.141 bonds (distance) P-C4' energy: -25.210 flat angles C4'-P-C4' energy: -32.804 flat angles P-C4'-P energy: -24.132 tors. eta vs tors. theta energy: -45.578 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: 8 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -476.893947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.893947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.986371 (E_RNA) where: Base-Base interactions energy: -331.880 where: short stacking energy: -153.175 Base-Backbone interact. energy: -0.497 local terms energy: -144.609403 where: bonds (distance) C4'-P energy: -22.643 bonds (distance) P-C4' energy: -27.085 flat angles C4'-P-C4' energy: -29.361 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: -45.875 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: 5 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -477.479687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.479687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.524292 (E_RNA) where: Base-Base interactions energy: -327.621 where: short stacking energy: -156.492 Base-Backbone interact. energy: 0.338 local terms energy: -150.241074 where: bonds (distance) C4'-P energy: -22.772 bonds (distance) P-C4' energy: -27.012 flat angles C4'-P-C4' energy: -33.206 flat angles P-C4'-P energy: -20.098 tors. eta vs tors. theta energy: -47.153 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: 6 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -459.627693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.627693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.726313 (E_RNA) where: Base-Base interactions energy: -311.752 where: short stacking energy: -151.857 Base-Backbone interact. energy: -0.001 local terms energy: -147.973191 where: bonds (distance) C4'-P energy: -29.058 bonds (distance) P-C4' energy: -24.739 flat angles C4'-P-C4' energy: -28.604 flat angles P-C4'-P energy: -17.479 tors. eta vs tors. theta energy: -48.094 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: 1 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -390.873768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.873768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.967273 (E_RNA) where: Base-Base interactions energy: -258.788 where: short stacking energy: -119.956 Base-Backbone interact. energy: -1.372 local terms energy: -130.806978 where: bonds (distance) C4'-P energy: -23.546 bonds (distance) P-C4' energy: -27.093 flat angles C4'-P-C4' energy: -30.957 flat angles P-C4'-P energy: -21.198 tors. eta vs tors. theta energy: -28.013 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: 7, replica: 2 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -396.188433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.188433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.237263 (E_RNA) where: Base-Base interactions energy: -284.772 where: short stacking energy: -121.170 Base-Backbone interact. energy: -0.524 local terms energy: -110.940559 where: bonds (distance) C4'-P energy: -18.654 bonds (distance) P-C4' energy: -21.185 flat angles C4'-P-C4' energy: -21.730 flat angles P-C4'-P energy: -18.534 tors. eta vs tors. theta energy: -30.837 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: 94 Temperature: 1.250000 Total energy: -330.528185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.528185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.528185 (E_RNA) where: Base-Base interactions energy: -216.907 where: short stacking energy: -103.478 Base-Backbone interact. energy: -0.369 local terms energy: -113.251734 where: bonds (distance) C4'-P energy: -26.673 bonds (distance) P-C4' energy: -22.847 flat angles C4'-P-C4' energy: -20.771 flat angles P-C4'-P energy: -18.428 tors. eta vs tors. theta energy: -24.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -338.383424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.383424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.665771 (E_RNA) where: Base-Base interactions energy: -225.527 where: short stacking energy: -105.560 Base-Backbone interact. energy: -0.616 local terms energy: -112.523376 where: bonds (distance) C4'-P energy: -22.298 bonds (distance) P-C4' energy: -28.739 flat angles C4'-P-C4' energy: -19.301 flat angles P-C4'-P energy: -19.355 tors. eta vs tors. theta energy: -22.830 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -289.756677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.756677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.907994 (E_RNA) where: Base-Base interactions energy: -180.601 where: short stacking energy: -80.452 Base-Backbone interact. energy: -0.229 local terms energy: -109.078039 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -24.790 flat angles C4'-P-C4' energy: -28.790 flat angles P-C4'-P energy: -15.108 tors. eta vs tors. theta energy: -16.445 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: 4 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -490.928782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.928782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.936207 (E_RNA) where: Base-Base interactions energy: -341.922 where: short stacking energy: -155.320 Base-Backbone interact. energy: -0.612 local terms energy: -148.402043 where: bonds (distance) C4'-P energy: -30.308 bonds (distance) P-C4' energy: -31.256 flat angles C4'-P-C4' energy: -26.139 flat angles P-C4'-P energy: -16.098 tors. eta vs tors. theta energy: -44.601 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: 8 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -486.657662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.657662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.821883 (E_RNA) where: Base-Base interactions energy: -335.397 where: short stacking energy: -155.012 Base-Backbone interact. energy: -0.100 local terms energy: -151.325345 where: bonds (distance) C4'-P energy: -30.527 bonds (distance) P-C4' energy: -27.040 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -15.904 tors. eta vs tors. theta energy: -45.727 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -485.669859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.669859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.853653 (E_RNA) where: Base-Base interactions energy: -327.562 where: short stacking energy: -151.341 Base-Backbone interact. energy: -0.122 local terms energy: -158.169767 where: bonds (distance) C4'-P energy: -31.006 bonds (distance) P-C4' energy: -24.268 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -26.347 tors. eta vs tors. theta energy: -44.942 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -460.931241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.931241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.026160 (E_RNA) where: Base-Base interactions energy: -316.543 where: short stacking energy: -143.277 Base-Backbone interact. energy: 0.444 local terms energy: -144.926534 where: bonds (distance) C4'-P energy: -25.679 bonds (distance) P-C4' energy: -22.346 flat angles C4'-P-C4' energy: -28.576 flat angles P-C4'-P energy: -26.466 tors. eta vs tors. theta energy: -41.860 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -461.848772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.848772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.848772 (E_RNA) where: Base-Base interactions energy: -312.115 where: short stacking energy: -151.320 Base-Backbone interact. energy: -0.042 local terms energy: -149.691633 where: bonds (distance) C4'-P energy: -24.172 bonds (distance) P-C4' energy: -22.081 flat angles C4'-P-C4' energy: -34.188 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -49.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -406.064846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.064846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.116370 (E_RNA) where: Base-Base interactions energy: -275.737 where: short stacking energy: -121.025 Base-Backbone interact. energy: -0.473 local terms energy: -129.906306 where: bonds (distance) C4'-P energy: -20.158 bonds (distance) P-C4' energy: -31.991 flat angles C4'-P-C4' energy: -24.907 flat angles P-C4'-P energy: -21.248 tors. eta vs tors. theta energy: -31.601 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: 1 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -400.203112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.203112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.255678 (E_RNA) where: Base-Base interactions energy: -275.660 where: short stacking energy: -126.280 Base-Backbone interact. energy: -0.511 local terms energy: -124.084616 where: bonds (distance) C4'-P energy: -26.808 bonds (distance) P-C4' energy: -26.157 flat angles C4'-P-C4' energy: -29.939 flat angles P-C4'-P energy: -9.810 tors. eta vs tors. theta energy: -31.371 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -331.190025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.190025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.279799 (E_RNA) where: Base-Base interactions energy: -215.881 where: short stacking energy: -101.692 Base-Backbone interact. energy: -0.556 local terms energy: -114.842623 where: bonds (distance) C4'-P energy: -21.979 bonds (distance) P-C4' energy: -22.047 flat angles C4'-P-C4' energy: -25.163 flat angles P-C4'-P energy: -18.120 tors. eta vs tors. theta energy: -27.534 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: 9 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -283.555285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.555285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.701395 (E_RNA) where: Base-Base interactions energy: -188.537 where: short stacking energy: -87.207 Base-Backbone interact. energy: 4.583 local terms energy: -99.746741 where: bonds (distance) C4'-P energy: -21.810 bonds (distance) P-C4' energy: -23.211 flat angles C4'-P-C4' energy: -24.433 flat angles P-C4'-P energy: -17.936 tors. eta vs tors. theta energy: -12.357 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: 95 Temperature: 1.350000 Total energy: -274.230629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.230629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.253115 (E_RNA) where: Base-Base interactions energy: -173.496 where: short stacking energy: -75.567 Base-Backbone interact. energy: -0.708 local terms energy: -100.049148 where: bonds (distance) C4'-P energy: -24.038 bonds (distance) P-C4' energy: -26.754 flat angles C4'-P-C4' energy: -22.198 flat angles P-C4'-P energy: -15.050 tors. eta vs tors. theta energy: -12.009 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -481.595155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.595155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.918613 (E_RNA) where: Base-Base interactions energy: -331.359 where: short stacking energy: -156.973 Base-Backbone interact. energy: -0.015 local terms energy: -150.544257 where: bonds (distance) C4'-P energy: -23.302 bonds (distance) P-C4' energy: -28.787 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -45.143 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -490.393019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.393019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.428342 (E_RNA) where: Base-Base interactions energy: -337.910 where: short stacking energy: -159.672 Base-Backbone interact. energy: -0.046 local terms energy: -152.472173 where: bonds (distance) C4'-P energy: -22.188 bonds (distance) P-C4' energy: -29.308 flat angles C4'-P-C4' energy: -29.410 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -49.950 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: 96 Temperature: 1.000000 Total energy: -492.197940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.197940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.311069 (E_RNA) where: Base-Base interactions energy: -338.645 where: short stacking energy: -154.260 Base-Backbone interact. energy: -0.026 local terms energy: -153.639237 where: bonds (distance) C4'-P energy: -28.940 bonds (distance) P-C4' energy: -25.832 flat angles C4'-P-C4' energy: -32.067 flat angles P-C4'-P energy: -19.633 tors. eta vs tors. theta energy: -47.168 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: 96 Temperature: 1.050000 Total energy: -468.671345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.671345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.900594 (E_RNA) where: Base-Base interactions energy: -322.048 where: short stacking energy: -156.923 Base-Backbone interact. energy: -0.275 local terms energy: -146.577644 where: bonds (distance) C4'-P energy: -27.636 bonds (distance) P-C4' energy: -28.834 flat angles C4'-P-C4' energy: -32.030 flat angles P-C4'-P energy: -17.714 tors. eta vs tors. theta energy: -40.364 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -446.024353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.024353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.046553 (E_RNA) where: Base-Base interactions energy: -300.416 where: short stacking energy: -136.324 Base-Backbone interact. energy: -0.071 local terms energy: -145.559850 where: bonds (distance) C4'-P energy: -25.843 bonds (distance) P-C4' energy: -27.149 flat angles C4'-P-C4' energy: -27.398 flat angles P-C4'-P energy: -23.746 tors. eta vs tors. theta energy: -41.425 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: 96 Temperature: 1.150000 Total energy: -429.506694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.506694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.578560 (E_RNA) where: Base-Base interactions energy: -297.244 where: short stacking energy: -126.335 Base-Backbone interact. energy: -0.527 local terms energy: -131.808043 where: bonds (distance) C4'-P energy: -27.644 bonds (distance) P-C4' energy: -22.577 flat angles C4'-P-C4' energy: -21.693 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -36.469 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -396.294694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.294694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.371362 (E_RNA) where: Base-Base interactions energy: -271.531 where: short stacking energy: -113.205 Base-Backbone interact. energy: -0.314 local terms energy: -124.526380 where: bonds (distance) C4'-P energy: -24.104 bonds (distance) P-C4' energy: -28.724 flat angles C4'-P-C4' energy: -26.591 flat angles P-C4'-P energy: -17.361 tors. eta vs tors. theta energy: -27.746 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: 7 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -328.615749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.615749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.869610 (E_RNA) where: Base-Base interactions energy: -220.893 where: short stacking energy: -97.701 Base-Backbone interact. energy: -0.405 local terms energy: -107.571461 where: bonds (distance) C4'-P energy: -22.456 bonds (distance) P-C4' energy: -26.599 flat angles C4'-P-C4' energy: -27.221 flat angles P-C4'-P energy: -16.266 tors. eta vs tors. theta energy: -15.029 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -293.924470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.924470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.035868 (E_RNA) where: Base-Base interactions energy: -188.769 where: short stacking energy: -92.517 Base-Backbone interact. energy: -0.692 local terms energy: -104.575188 where: bonds (distance) C4'-P energy: -23.773 bonds (distance) P-C4' energy: -25.497 flat angles C4'-P-C4' energy: -22.015 flat angles P-C4'-P energy: -8.988 tors. eta vs tors. theta energy: -24.302 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: 96 Temperature: 1.350000 Total energy: -298.545909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.545909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.581355 (E_RNA) where: Base-Base interactions energy: -187.068 where: short stacking energy: -85.650 Base-Backbone interact. energy: -1.451 local terms energy: -110.061800 where: bonds (distance) C4'-P energy: -25.848 bonds (distance) P-C4' energy: -28.375 flat angles C4'-P-C4' energy: -26.720 flat angles P-C4'-P energy: -9.002 tors. eta vs tors. theta energy: -20.117 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: 4 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -491.003734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.003734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.007249 (E_RNA) where: Base-Base interactions energy: -328.614 where: short stacking energy: -155.515 Base-Backbone interact. energy: -0.174 local terms energy: -162.219962 where: bonds (distance) C4'-P energy: -31.367 bonds (distance) P-C4' energy: -28.751 flat angles C4'-P-C4' energy: -33.763 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: -45.280 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: 97 Temperature: 0.950000 Total energy: -483.306686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.306686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.402911 (E_RNA) where: Base-Base interactions energy: -325.018 where: short stacking energy: -148.352 Base-Backbone interact. energy: -0.047 local terms energy: -158.338410 where: bonds (distance) C4'-P energy: -26.892 bonds (distance) P-C4' energy: -28.797 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -25.969 tors. eta vs tors. theta energy: -45.031 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -475.956825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.956825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.999306 (E_RNA) where: Base-Base interactions energy: -328.110 where: short stacking energy: -149.849 Base-Backbone interact. energy: -0.304 local terms energy: -147.585011 where: bonds (distance) C4'-P energy: -27.884 bonds (distance) P-C4' energy: -24.115 flat angles C4'-P-C4' energy: -29.952 flat angles P-C4'-P energy: -22.338 tors. eta vs tors. theta energy: -43.296 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: 3 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -474.680592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.680592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.753108 (E_RNA) where: Base-Base interactions energy: -321.672 where: short stacking energy: -147.627 Base-Backbone interact. energy: -0.610 local terms energy: -152.471394 where: bonds (distance) C4'-P energy: -29.264 bonds (distance) P-C4' energy: -29.299 flat angles C4'-P-C4' energy: -29.476 flat angles P-C4'-P energy: -20.119 tors. eta vs tors. theta energy: -44.313 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: 2 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -456.773147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.773147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.971235 (E_RNA) where: Base-Base interactions energy: -315.296 where: short stacking energy: -145.634 Base-Backbone interact. energy: -0.007 local terms energy: -141.667927 where: bonds (distance) C4'-P energy: -24.924 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -28.629 flat angles P-C4'-P energy: -19.667 tors. eta vs tors. theta energy: -43.846 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: 1 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -411.677453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.677453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.841549 (E_RNA) where: Base-Base interactions energy: -289.642 where: short stacking energy: -135.473 Base-Backbone interact. energy: -0.182 local terms energy: -122.017192 where: bonds (distance) C4'-P energy: -23.741 bonds (distance) P-C4' energy: -22.244 flat angles C4'-P-C4' energy: -25.184 flat angles P-C4'-P energy: -16.531 tors. eta vs tors. theta energy: -34.318 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: 5 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -393.771851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.771851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.947175 (E_RNA) where: Base-Base interactions energy: -263.301 where: short stacking energy: -119.018 Base-Backbone interact. energy: -0.035 local terms energy: -130.611315 where: bonds (distance) C4'-P energy: -27.423 bonds (distance) P-C4' energy: -18.878 flat angles C4'-P-C4' energy: -27.449 flat angles P-C4'-P energy: -19.656 tors. eta vs tors. theta energy: -37.206 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: 7 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -336.088851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.088851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.181591 (E_RNA) where: Base-Base interactions energy: -218.411 where: short stacking energy: -105.453 Base-Backbone interact. energy: -1.646 local terms energy: -116.125094 where: bonds (distance) C4'-P energy: -30.655 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -21.484 flat angles P-C4'-P energy: -14.707 tors. eta vs tors. theta energy: -25.121 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -290.995358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.995358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.135123 (E_RNA) where: Base-Base interactions energy: -184.862 where: short stacking energy: -83.465 Base-Backbone interact. energy: -0.727 local terms energy: -105.546069 where: bonds (distance) C4'-P energy: -23.890 bonds (distance) P-C4' energy: -21.610 flat angles C4'-P-C4' energy: -24.961 flat angles P-C4'-P energy: -20.377 tors. eta vs tors. theta energy: -14.707 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: 97 Temperature: 1.350000 Total energy: -276.612715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.612715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.961334 (E_RNA) where: Base-Base interactions energy: -174.982 where: short stacking energy: -77.499 Base-Backbone interact. energy: -0.148 local terms energy: -101.831519 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -19.768 flat angles C4'-P-C4' energy: -23.260 flat angles P-C4'-P energy: -18.501 tors. eta vs tors. theta energy: -16.706 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: 6 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -486.893053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.893053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.042322 (E_RNA) where: Base-Base interactions energy: -329.780 where: short stacking energy: -153.327 Base-Backbone interact. energy: -0.109 local terms energy: -157.153529 where: bonds (distance) C4'-P energy: -28.464 bonds (distance) P-C4' energy: -30.819 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -19.991 tors. eta vs tors. theta energy: -46.108 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: 4 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -488.776814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.776814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.803653 (E_RNA) where: Base-Base interactions energy: -337.429 where: short stacking energy: -152.712 Base-Backbone interact. energy: -0.103 local terms energy: -151.272028 where: bonds (distance) C4'-P energy: -30.129 bonds (distance) P-C4' energy: -27.520 flat angles C4'-P-C4' energy: -25.291 flat angles P-C4'-P energy: -24.000 tors. eta vs tors. theta energy: -44.332 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: 98 Temperature: 1.000000 Total energy: -481.477055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.477055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.569751 (E_RNA) where: Base-Base interactions energy: -328.778 where: short stacking energy: -162.533 Base-Backbone interact. energy: -1.758 local terms energy: -151.033071 where: bonds (distance) C4'-P energy: -27.567 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -47.501 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: 8 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -463.120627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.120627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.159435 (E_RNA) where: Base-Base interactions energy: -323.006 where: short stacking energy: -153.015 Base-Backbone interact. energy: -0.004 local terms energy: -140.149075 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -26.729 flat angles C4'-P-C4' energy: -25.079 flat angles P-C4'-P energy: -22.107 tors. eta vs tors. theta energy: -44.016 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: 2 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -463.235519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.235519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.274253 (E_RNA) where: Base-Base interactions energy: -317.097 where: short stacking energy: -141.468 Base-Backbone interact. energy: -0.615 local terms energy: -145.561439 where: bonds (distance) C4'-P energy: -31.879 bonds (distance) P-C4' energy: -20.714 flat angles C4'-P-C4' energy: -30.923 flat angles P-C4'-P energy: -16.469 tors. eta vs tors. theta energy: -45.576 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: 1 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -407.216828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.216828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.216828 (E_RNA) where: Base-Base interactions energy: -274.619 where: short stacking energy: -113.783 Base-Backbone interact. energy: -0.130 local terms energy: -132.467720 where: bonds (distance) C4'-P energy: -29.158 bonds (distance) P-C4' energy: -26.192 flat angles C4'-P-C4' energy: -20.443 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -33.390 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -431.826474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.826474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.838978 (E_RNA) where: Base-Base interactions energy: -284.720 where: short stacking energy: -144.963 Base-Backbone interact. energy: -0.490 local terms energy: -146.628634 where: bonds (distance) C4'-P energy: -28.281 bonds (distance) P-C4' energy: -29.805 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -14.218 tors. eta vs tors. theta energy: -43.770 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: 7 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -373.572041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.572041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.584448 (E_RNA) where: Base-Base interactions energy: -257.317 where: short stacking energy: -120.439 Base-Backbone interact. energy: -1.634 local terms energy: -114.632747 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -16.110 flat angles C4'-P-C4' energy: -25.633 flat angles P-C4'-P energy: -14.611 tors. eta vs tors. theta energy: -35.568 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -281.085289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.085289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.603781 (E_RNA) where: Base-Base interactions energy: -169.280 where: short stacking energy: -77.646 Base-Backbone interact. energy: -0.091 local terms energy: -112.232562 where: bonds (distance) C4'-P energy: -22.621 bonds (distance) P-C4' energy: -29.212 flat angles C4'-P-C4' energy: -26.703 flat angles P-C4'-P energy: -15.936 tors. eta vs tors. theta energy: -17.760 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -294.473998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.473998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.670795 (E_RNA) where: Base-Base interactions energy: -211.882 where: short stacking energy: -90.708 Base-Backbone interact. energy: -0.262 local terms energy: -82.526764 where: bonds (distance) C4'-P energy: -20.546 bonds (distance) P-C4' energy: -14.238 flat angles C4'-P-C4' energy: -16.704 flat angles P-C4'-P energy: -15.595 tors. eta vs tors. theta energy: -15.445 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: 6 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -491.083949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.083949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.185466 (E_RNA) where: Base-Base interactions energy: -344.497 where: short stacking energy: -158.208 Base-Backbone interact. energy: -0.008 local terms energy: -146.680564 where: bonds (distance) C4'-P energy: -22.500 bonds (distance) P-C4' energy: -28.181 flat angles C4'-P-C4' energy: -31.970 flat angles P-C4'-P energy: -19.918 tors. eta vs tors. theta energy: -44.112 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: 99 Temperature: 0.950000 Total energy: -486.381594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.381594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.448367 (E_RNA) where: Base-Base interactions energy: -338.489 where: short stacking energy: -159.376 Base-Backbone interact. energy: -0.002 local terms energy: -147.957605 where: bonds (distance) C4'-P energy: -27.491 bonds (distance) P-C4' energy: -26.779 flat angles C4'-P-C4' energy: -29.465 flat angles P-C4'-P energy: -20.876 tors. eta vs tors. theta energy: -43.346 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -481.011396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.011396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.026526 (E_RNA) where: Base-Base interactions energy: -329.678 where: short stacking energy: -140.867 Base-Backbone interact. energy: -0.051 local terms energy: -151.297536 where: bonds (distance) C4'-P energy: -30.730 bonds (distance) P-C4' energy: -23.405 flat angles C4'-P-C4' energy: -29.211 flat angles P-C4'-P energy: -24.607 tors. eta vs tors. theta energy: -43.345 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: 99 Temperature: 1.050000 Total energy: -473.189749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.189749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.200115 (E_RNA) where: Base-Base interactions energy: -328.908 where: short stacking energy: -152.885 Base-Backbone interact. energy: -0.613 local terms energy: -143.679095 where: bonds (distance) C4'-P energy: -30.244 bonds (distance) P-C4' energy: -24.142 flat angles C4'-P-C4' energy: -25.960 flat angles P-C4'-P energy: -22.939 tors. eta vs tors. theta energy: -40.393 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -458.160824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.160824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.281488 (E_RNA) where: Base-Base interactions energy: -322.878 where: short stacking energy: -151.022 Base-Backbone interact. energy: -0.348 local terms energy: -135.054983 where: bonds (distance) C4'-P energy: -21.195 bonds (distance) P-C4' energy: -22.978 flat angles C4'-P-C4' energy: -29.459 flat angles P-C4'-P energy: -17.653 tors. eta vs tors. theta energy: -43.769 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: 5 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -421.535231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.535231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.554249 (E_RNA) where: Base-Base interactions energy: -296.192 where: short stacking energy: -128.592 Base-Backbone interact. energy: -0.209 local terms energy: -125.153377 where: bonds (distance) C4'-P energy: -22.678 bonds (distance) P-C4' energy: -24.958 flat angles C4'-P-C4' energy: -26.013 flat angles P-C4'-P energy: -18.749 tors. eta vs tors. theta energy: -32.757 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: 1 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -382.546792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.546792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.610032 (E_RNA) where: Base-Base interactions energy: -261.919 where: short stacking energy: -113.298 Base-Backbone interact. energy: -1.114 local terms energy: -119.576740 where: bonds (distance) C4'-P energy: -13.072 bonds (distance) P-C4' energy: -24.928 flat angles C4'-P-C4' energy: -27.997 flat angles P-C4'-P energy: -17.251 tors. eta vs tors. theta energy: -36.327 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: 99 Temperature: 1.250000 Total energy: -286.332081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.332081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.746687 (E_RNA) where: Base-Base interactions energy: -191.000 where: short stacking energy: -89.836 Base-Backbone interact. energy: 2.182 local terms energy: -97.928377 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -16.657 flat angles C4'-P-C4' energy: -20.656 flat angles P-C4'-P energy: -18.226 tors. eta vs tors. theta energy: -19.222 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -365.934249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.934249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.175729 (E_RNA) where: Base-Base interactions energy: -245.731 where: short stacking energy: -112.641 Base-Backbone interact. energy: -0.071 local terms energy: -120.373833 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -21.204 flat angles C4'-P-C4' energy: -24.504 flat angles P-C4'-P energy: -19.865 tors. eta vs tors. theta energy: -28.942 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -302.671439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.671439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.697984 (E_RNA) where: Base-Base interactions energy: -200.686 where: short stacking energy: -84.776 Base-Backbone interact. energy: -0.328 local terms energy: -101.683840 where: bonds (distance) C4'-P energy: -16.841 bonds (distance) P-C4' energy: -20.065 flat angles C4'-P-C4' energy: -24.596 flat angles P-C4'-P energy: -17.279 tors. eta vs tors. theta energy: -22.904 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: 3 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -485.312570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.312570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.415458 (E_RNA) where: Base-Base interactions energy: -331.476 where: short stacking energy: -154.577 Base-Backbone interact. energy: -0.290 local terms energy: -153.649540 where: bonds (distance) C4'-P energy: -24.427 bonds (distance) P-C4' energy: -30.466 flat angles C4'-P-C4' energy: -31.439 flat angles P-C4'-P energy: -21.193 tors. eta vs tors. theta energy: -46.123 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: 6 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -484.409269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.409269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.599497 (E_RNA) where: Base-Base interactions energy: -325.041 where: short stacking energy: -158.211 Base-Backbone interact. energy: -0.248 local terms energy: -159.311165 where: bonds (distance) C4'-P energy: -28.196 bonds (distance) P-C4' energy: -25.863 flat angles C4'-P-C4' energy: -30.777 flat angles P-C4'-P energy: -25.419 tors. eta vs tors. theta energy: -49.056 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -477.637962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.637962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.675938 (E_RNA) where: Base-Base interactions energy: -326.748 where: short stacking energy: -150.346 Base-Backbone interact. energy: -0.617 local terms energy: -150.310772 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -24.100 flat angles C4'-P-C4' energy: -30.586 flat angles P-C4'-P energy: -23.996 tors. eta vs tors. theta energy: -44.590 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: 100 Temperature: 1.050000 Total energy: -468.762080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.762080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.893180 (E_RNA) where: Base-Base interactions energy: -318.851 where: short stacking energy: -144.813 Base-Backbone interact. energy: -0.289 local terms energy: -149.753904 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -30.333 flat angles C4'-P-C4' energy: -32.842 flat angles P-C4'-P energy: -20.538 tors. eta vs tors. theta energy: -43.159 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: 5 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -449.210940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.210940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.334093 (E_RNA) where: Base-Base interactions energy: -300.981 where: short stacking energy: -136.174 Base-Backbone interact. energy: -0.139 local terms energy: -148.214272 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -29.713 flat angles C4'-P-C4' energy: -30.114 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -38.655 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -444.343511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.343511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.416827 (E_RNA) where: Base-Base interactions energy: -298.041 where: short stacking energy: -136.507 Base-Backbone interact. energy: -0.896 local terms energy: -145.480249 where: bonds (distance) C4'-P energy: -28.172 bonds (distance) P-C4' energy: -30.623 flat angles C4'-P-C4' energy: -27.190 flat angles P-C4'-P energy: -20.392 tors. eta vs tors. theta energy: -39.103 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: 1 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -352.679977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.679977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.679977 (E_RNA) where: Base-Base interactions energy: -240.278 where: short stacking energy: -112.077 Base-Backbone interact. energy: -0.251 local terms energy: -112.151138 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -22.414 flat angles C4'-P-C4' energy: -20.207 flat angles P-C4'-P energy: -14.992 tors. eta vs tors. theta energy: -30.891 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -321.448698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.448698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.601421 (E_RNA) where: Base-Base interactions energy: -218.364 where: short stacking energy: -94.017 Base-Backbone interact. energy: 0.762 local terms energy: -103.999005 where: bonds (distance) C4'-P energy: -26.999 bonds (distance) P-C4' energy: -24.214 flat angles C4'-P-C4' energy: -24.539 flat angles P-C4'-P energy: -7.789 tors. eta vs tors. theta energy: -20.458 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -333.736772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.736772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.946609 (E_RNA) where: Base-Base interactions energy: -212.085 where: short stacking energy: -95.478 Base-Backbone interact. energy: -0.200 local terms energy: -121.661595 where: bonds (distance) C4'-P energy: -22.892 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -30.445 flat angles P-C4'-P energy: -19.003 tors. eta vs tors. theta energy: -23.888 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: 10 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -280.497608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.497608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.563704 (E_RNA) where: Base-Base interactions energy: -193.791 where: short stacking energy: -79.103 Base-Backbone interact. energy: 2.113 local terms energy: -88.886148 where: bonds (distance) C4'-P energy: -22.255 bonds (distance) P-C4' energy: -19.888 flat angles C4'-P-C4' energy: -15.962 flat angles P-C4'-P energy: -16.102 tors. eta vs tors. theta energy: -14.679 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -494.006574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.006574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.035458 (E_RNA) where: Base-Base interactions energy: -334.620 where: short stacking energy: -158.083 Base-Backbone interact. energy: 0.027 local terms energy: -159.442412 where: bonds (distance) C4'-P energy: -27.979 bonds (distance) P-C4' energy: -28.969 flat angles C4'-P-C4' energy: -34.867 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -44.206 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -480.231834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.231834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.562426 (E_RNA) where: Base-Base interactions energy: -331.360 where: short stacking energy: -160.483 Base-Backbone interact. energy: -0.008 local terms energy: -149.194697 where: bonds (distance) C4'-P energy: -30.801 bonds (distance) P-C4' energy: -25.665 flat angles C4'-P-C4' energy: -32.265 flat angles P-C4'-P energy: -17.821 tors. eta vs tors. theta energy: -42.644 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -470.265228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.265228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.359296 (E_RNA) where: Base-Base interactions energy: -322.370 where: short stacking energy: -147.793 Base-Backbone interact. energy: -1.783 local terms energy: -146.206995 where: bonds (distance) C4'-P energy: -25.981 bonds (distance) P-C4' energy: -25.755 flat angles C4'-P-C4' energy: -31.669 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -40.984 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: 5 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -454.414686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.414686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.414686 (E_RNA) where: Base-Base interactions energy: -313.637 where: short stacking energy: -147.574 Base-Backbone interact. energy: -0.331 local terms energy: -140.446083 where: bonds (distance) C4'-P energy: -22.726 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -20.730 tors. eta vs tors. theta energy: -39.553 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: 4 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -441.890393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.890393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.983491 (E_RNA) where: Base-Base interactions energy: -306.138 where: short stacking energy: -132.325 Base-Backbone interact. energy: -0.191 local terms energy: -135.654313 where: bonds (distance) C4'-P energy: -25.827 bonds (distance) P-C4' energy: -20.195 flat angles C4'-P-C4' energy: -29.257 flat angles P-C4'-P energy: -19.184 tors. eta vs tors. theta energy: -41.192 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: 101 Temperature: 1.150000 Total energy: -447.159042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.159042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.235887 (E_RNA) where: Base-Base interactions energy: -308.335 where: short stacking energy: -139.209 Base-Backbone interact. energy: -0.801 local terms energy: -138.098939 where: bonds (distance) C4'-P energy: -23.795 bonds (distance) P-C4' energy: -26.819 flat angles C4'-P-C4' energy: -30.437 flat angles P-C4'-P energy: -15.858 tors. eta vs tors. theta energy: -41.190 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -350.229600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.229600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.475085 (E_RNA) where: Base-Base interactions energy: -237.245 where: short stacking energy: -107.432 Base-Backbone interact. energy: -0.158 local terms energy: -113.071745 where: bonds (distance) C4'-P energy: -25.190 bonds (distance) P-C4' energy: -24.495 flat angles C4'-P-C4' energy: -20.603 flat angles P-C4'-P energy: -15.581 tors. eta vs tors. theta energy: -27.202 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -383.554001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.554001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.602901 (E_RNA) where: Base-Base interactions energy: -261.060 where: short stacking energy: -109.965 Base-Backbone interact. energy: -0.125 local terms energy: -122.418285 where: bonds (distance) C4'-P energy: -23.774 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -24.894 flat angles P-C4'-P energy: -18.405 tors. eta vs tors. theta energy: -31.405 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: 9, replica: 9 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -343.739331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.739331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.886965 (E_RNA) where: Base-Base interactions energy: -241.684 where: short stacking energy: -107.513 Base-Backbone interact. energy: -0.515 local terms energy: -101.688017 where: bonds (distance) C4'-P energy: -23.185 bonds (distance) P-C4' energy: -20.514 flat angles C4'-P-C4' energy: -15.793 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -22.749 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: 10 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -286.529545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.529545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.539175 (E_RNA) where: Base-Base interactions energy: -178.810 where: short stacking energy: -82.607 Base-Backbone interact. energy: -0.099 local terms energy: -107.629290 where: bonds (distance) C4'-P energy: -20.129 bonds (distance) P-C4' energy: -17.161 flat angles C4'-P-C4' energy: -24.876 flat angles P-C4'-P energy: -19.991 tors. eta vs tors. theta energy: -25.473 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -485.115498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.115498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.136404 (E_RNA) where: Base-Base interactions energy: -334.882 where: short stacking energy: -157.902 Base-Backbone interact. energy: -0.222 local terms energy: -150.032637 where: bonds (distance) C4'-P energy: -25.768 bonds (distance) P-C4' energy: -25.897 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -22.682 tors. eta vs tors. theta energy: -44.208 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -479.852597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.852597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.881039 (E_RNA) where: Base-Base interactions energy: -330.275 where: short stacking energy: -155.812 Base-Backbone interact. energy: -0.096 local terms energy: -149.510136 where: bonds (distance) C4'-P energy: -21.477 bonds (distance) P-C4' energy: -23.421 flat angles C4'-P-C4' energy: -32.957 flat angles P-C4'-P energy: -25.803 tors. eta vs tors. theta energy: -45.852 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -475.709117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.709117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.786800 (E_RNA) where: Base-Base interactions energy: -324.938 where: short stacking energy: -149.716 Base-Backbone interact. energy: -0.171 local terms energy: -150.677794 where: bonds (distance) C4'-P energy: -31.412 bonds (distance) P-C4' energy: -27.409 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -17.416 tors. eta vs tors. theta energy: -42.962 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -453.997230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.997230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.067631 (E_RNA) where: Base-Base interactions energy: -311.669 where: short stacking energy: -146.753 Base-Backbone interact. energy: -0.032 local terms energy: -142.366713 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -27.975 flat angles C4'-P-C4' energy: -28.126 flat angles P-C4'-P energy: -19.432 tors. eta vs tors. theta energy: -42.819 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -461.567609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.567609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.590477 (E_RNA) where: Base-Base interactions energy: -316.620 where: short stacking energy: -150.411 Base-Backbone interact. energy: -0.020 local terms energy: -144.950763 where: bonds (distance) C4'-P energy: -27.136 bonds (distance) P-C4' energy: -22.503 flat angles C4'-P-C4' energy: -27.797 flat angles P-C4'-P energy: -26.897 tors. eta vs tors. theta energy: -40.618 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -406.543980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.543980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.792091 (E_RNA) where: Base-Base interactions energy: -278.630 where: short stacking energy: -129.837 Base-Backbone interact. energy: -0.765 local terms energy: -127.396772 where: bonds (distance) C4'-P energy: -22.486 bonds (distance) P-C4' energy: -25.534 flat angles C4'-P-C4' energy: -28.644 flat angles P-C4'-P energy: -19.361 tors. eta vs tors. theta energy: -31.371 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: 7, replica: 7 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -442.568923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.568923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.670909 (E_RNA) where: Base-Base interactions energy: -304.885 where: short stacking energy: -139.631 Base-Backbone interact. energy: -0.214 local terms energy: -137.571055 where: bonds (distance) C4'-P energy: -23.694 bonds (distance) P-C4' energy: -23.822 flat angles C4'-P-C4' energy: -29.287 flat angles P-C4'-P energy: -20.849 tors. eta vs tors. theta energy: -39.918 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: 1 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -338.280100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.280100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.474450 (E_RNA) where: Base-Base interactions energy: -228.815 where: short stacking energy: -103.065 Base-Backbone interact. energy: -0.155 local terms energy: -109.504431 where: bonds (distance) C4'-P energy: -19.000 bonds (distance) P-C4' energy: -21.839 flat angles C4'-P-C4' energy: -22.225 flat angles P-C4'-P energy: -19.555 tors. eta vs tors. theta energy: -26.886 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -326.317904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.317904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.388113 (E_RNA) where: Base-Base interactions energy: -204.775 where: short stacking energy: -98.738 Base-Backbone interact. energy: -0.131 local terms energy: -121.481963 where: bonds (distance) C4'-P energy: -27.987 bonds (distance) P-C4' energy: -25.754 flat angles C4'-P-C4' energy: -25.917 flat angles P-C4'-P energy: -18.455 tors. eta vs tors. theta energy: -23.369 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: 10 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -279.147420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.147420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.244588 (E_RNA) where: Base-Base interactions energy: -178.732 where: short stacking energy: -84.873 Base-Backbone interact. energy: -0.162 local terms energy: -100.351377 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -23.623 flat angles C4'-P-C4' energy: -25.373 flat angles P-C4'-P energy: -15.965 tors. eta vs tors. theta energy: -13.591 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: 6 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -488.290463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.290463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.378271 (E_RNA) where: Base-Base interactions energy: -333.040 where: short stacking energy: -160.494 Base-Backbone interact. energy: 0.585 local terms energy: -155.923157 where: bonds (distance) C4'-P energy: -26.495 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -30.749 flat angles P-C4'-P energy: -22.178 tors. eta vs tors. theta energy: -49.134 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -476.117574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.117574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.230046 (E_RNA) where: Base-Base interactions energy: -323.036 where: short stacking energy: -148.984 Base-Backbone interact. energy: -0.007 local terms energy: -153.186348 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -30.391 flat angles C4'-P-C4' energy: -30.046 flat angles P-C4'-P energy: -22.951 tors. eta vs tors. theta energy: -46.148 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: 103 Temperature: 1.000000 Total energy: -474.475383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.475383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.700155 (E_RNA) where: Base-Base interactions energy: -323.943 where: short stacking energy: -148.027 Base-Backbone interact. energy: -1.175 local terms energy: -149.582435 where: bonds (distance) C4'-P energy: -24.888 bonds (distance) P-C4' energy: -25.551 flat angles C4'-P-C4' energy: -29.714 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -46.445 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: 2 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -442.866218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.866218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.005479 (E_RNA) where: Base-Base interactions energy: -301.642 where: short stacking energy: -140.146 Base-Backbone interact. energy: 0.405 local terms energy: -141.768470 where: bonds (distance) C4'-P energy: -30.162 bonds (distance) P-C4' energy: -19.828 flat angles C4'-P-C4' energy: -28.883 flat angles P-C4'-P energy: -22.467 tors. eta vs tors. theta energy: -40.429 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: 5 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -457.908051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.908051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.026532 (E_RNA) where: Base-Base interactions energy: -317.897 where: short stacking energy: -150.782 Base-Backbone interact. energy: -0.007 local terms energy: -140.122851 where: bonds (distance) C4'-P energy: -25.359 bonds (distance) P-C4' energy: -19.102 flat angles C4'-P-C4' energy: -32.136 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -42.540 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: 103 Temperature: 1.150000 Total energy: -405.987433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.987433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.036945 (E_RNA) where: Base-Base interactions energy: -273.295 where: short stacking energy: -119.072 Base-Backbone interact. energy: -0.156 local terms energy: -132.586105 where: bonds (distance) C4'-P energy: -27.173 bonds (distance) P-C4' energy: -20.664 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -17.965 tors. eta vs tors. theta energy: -35.072 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -403.354969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.354969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.357382 (E_RNA) where: Base-Base interactions energy: -276.662 where: short stacking energy: -125.873 Base-Backbone interact. energy: 0.841 local terms energy: -127.536174 where: bonds (distance) C4'-P energy: -19.498 bonds (distance) P-C4' energy: -26.427 flat angles C4'-P-C4' energy: -29.620 flat angles P-C4'-P energy: -15.483 tors. eta vs tors. theta energy: -36.508 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: 103 Temperature: 1.250000 Total energy: -319.836627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.836627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.894110 (E_RNA) where: Base-Base interactions energy: -209.836 where: short stacking energy: -95.397 Base-Backbone interact. energy: -0.582 local terms energy: -109.475314 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -23.229 flat angles C4'-P-C4' energy: -29.156 flat angles P-C4'-P energy: -17.376 tors. eta vs tors. theta energy: -16.953 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: 1 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -325.180408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.180408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.261325 (E_RNA) where: Base-Base interactions energy: -214.823 where: short stacking energy: -98.158 Base-Backbone interact. energy: -0.168 local terms energy: -110.270397 where: bonds (distance) C4'-P energy: -20.686 bonds (distance) P-C4' energy: -24.594 flat angles C4'-P-C4' energy: -22.754 flat angles P-C4'-P energy: -17.078 tors. eta vs tors. theta energy: -25.158 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -269.499538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.499538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.627399 (E_RNA) where: Base-Base interactions energy: -174.299 where: short stacking energy: -70.151 Base-Backbone interact. energy: -0.646 local terms energy: -94.683109 where: bonds (distance) C4'-P energy: -25.310 bonds (distance) P-C4' energy: -26.586 flat angles C4'-P-C4' energy: -20.193 flat angles P-C4'-P energy: -17.257 tors. eta vs tors. theta energy: -5.336 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: 6 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -493.842116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.842116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.846590 (E_RNA) where: Base-Base interactions energy: -333.364 where: short stacking energy: -152.479 Base-Backbone interact. energy: -0.013 local terms energy: -160.470220 where: bonds (distance) C4'-P energy: -28.677 bonds (distance) P-C4' energy: -31.444 flat angles C4'-P-C4' energy: -28.927 flat angles P-C4'-P energy: -24.038 tors. eta vs tors. theta energy: -47.384 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: 8 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -464.307937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.307937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.307937 (E_RNA) where: Base-Base interactions energy: -316.506 where: short stacking energy: -139.501 Base-Backbone interact. energy: -0.040 local terms energy: -147.761500 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -29.998 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -20.729 tors. eta vs tors. theta energy: -43.313 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: 3, replica: 3 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -467.137667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.137667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.177856 (E_RNA) where: Base-Base interactions energy: -319.694 where: short stacking energy: -147.068 Base-Backbone interact. energy: 0.553 local terms energy: -148.036382 where: bonds (distance) C4'-P energy: -30.890 bonds (distance) P-C4' energy: -26.119 flat angles C4'-P-C4' energy: -30.406 flat angles P-C4'-P energy: -19.948 tors. eta vs tors. theta energy: -40.673 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: 2 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -420.845262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.845262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.909714 (E_RNA) where: Base-Base interactions energy: -280.609 where: short stacking energy: -134.337 Base-Backbone interact. energy: -1.127 local terms energy: -139.173927 where: bonds (distance) C4'-P energy: -29.289 bonds (distance) P-C4' energy: -28.934 flat angles C4'-P-C4' energy: -28.630 flat angles P-C4'-P energy: -19.990 tors. eta vs tors. theta energy: -32.330 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -448.814496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.814496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.044197 (E_RNA) where: Base-Base interactions energy: -312.998 where: short stacking energy: -138.618 Base-Backbone interact. energy: -0.065 local terms energy: -135.981241 where: bonds (distance) C4'-P energy: -20.457 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -25.564 flat angles P-C4'-P energy: -23.650 tors. eta vs tors. theta energy: -37.894 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -399.414979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.414979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.414979 (E_RNA) where: Base-Base interactions energy: -277.336 where: short stacking energy: -130.714 Base-Backbone interact. energy: -0.117 local terms energy: -121.961328 where: bonds (distance) C4'-P energy: -23.321 bonds (distance) P-C4' energy: -18.063 flat angles C4'-P-C4' energy: -26.505 flat angles P-C4'-P energy: -15.520 tors. eta vs tors. theta energy: -38.553 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: 7, replica: 4 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -402.994805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.994805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.002338 (E_RNA) where: Base-Base interactions energy: -270.726 where: short stacking energy: -127.790 Base-Backbone interact. energy: -0.291 local terms energy: -131.985129 where: bonds (distance) C4'-P energy: -26.067 bonds (distance) P-C4' energy: -27.806 flat angles C4'-P-C4' energy: -21.244 flat angles P-C4'-P energy: -14.786 tors. eta vs tors. theta energy: -42.082 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -314.709443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.709443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.749257 (E_RNA) where: Base-Base interactions energy: -214.976 where: short stacking energy: -113.923 Base-Backbone interact. energy: -0.006 local terms energy: -99.767309 where: bonds (distance) C4'-P energy: -14.835 bonds (distance) P-C4' energy: -15.464 flat angles C4'-P-C4' energy: -24.868 flat angles P-C4'-P energy: -14.333 tors. eta vs tors. theta energy: -30.268 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: 10 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -280.751172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.751172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.826268 (E_RNA) where: Base-Base interactions energy: -171.245 where: short stacking energy: -72.828 Base-Backbone interact. energy: -0.099 local terms energy: -109.482014 where: bonds (distance) C4'-P energy: -20.078 bonds (distance) P-C4' energy: -23.426 flat angles C4'-P-C4' energy: -26.319 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -16.667 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: 104 Temperature: 1.350000 Total energy: -330.123178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.123178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.522584 (E_RNA) where: Base-Base interactions energy: -214.816 where: short stacking energy: -108.220 Base-Backbone interact. energy: 0.606 local terms energy: -116.312257 where: bonds (distance) C4'-P energy: -23.251 bonds (distance) P-C4' energy: -28.173 flat angles C4'-P-C4' energy: -22.307 flat angles P-C4'-P energy: -13.550 tors. eta vs tors. theta energy: -29.031 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -488.279393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.279393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.311804 (E_RNA) where: Base-Base interactions energy: -335.495 where: short stacking energy: -155.219 Base-Backbone interact. energy: 0.826 local terms energy: -153.643140 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -23.763 flat angles C4'-P-C4' energy: -31.463 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -47.629 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: 105 Temperature: 0.950000 Total energy: -478.723132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.723132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.743691 (E_RNA) where: Base-Base interactions energy: -332.853 where: short stacking energy: -144.626 Base-Backbone interact. energy: -0.043 local terms energy: -145.848176 where: bonds (distance) C4'-P energy: -21.270 bonds (distance) P-C4' energy: -25.044 flat angles C4'-P-C4' energy: -33.539 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: -44.655 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: 8 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -468.810382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.810382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.815375 (E_RNA) where: Base-Base interactions energy: -319.727 where: short stacking energy: -140.396 Base-Backbone interact. energy: -0.249 local terms energy: -148.839354 where: bonds (distance) C4'-P energy: -22.806 bonds (distance) P-C4' energy: -25.593 flat angles C4'-P-C4' energy: -29.004 flat angles P-C4'-P energy: -26.279 tors. eta vs tors. theta energy: -45.157 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -436.084910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.084910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.209331 (E_RNA) where: Base-Base interactions energy: -299.299 where: short stacking energy: -142.189 Base-Backbone interact. energy: -0.081 local terms energy: -136.829606 where: bonds (distance) C4'-P energy: -22.738 bonds (distance) P-C4' energy: -27.583 flat angles C4'-P-C4' energy: -28.535 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -34.616 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: 105 Temperature: 1.100000 Total energy: -452.392964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.392964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.394096 (E_RNA) where: Base-Base interactions energy: -304.976 where: short stacking energy: -145.253 Base-Backbone interact. energy: -0.698 local terms energy: -146.719850 where: bonds (distance) C4'-P energy: -26.229 bonds (distance) P-C4' energy: -29.432 flat angles C4'-P-C4' energy: -27.312 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -43.787 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: 105 Temperature: 1.150000 Total energy: -397.300317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.300317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.391593 (E_RNA) where: Base-Base interactions energy: -271.545 where: short stacking energy: -124.475 Base-Backbone interact. energy: -0.723 local terms energy: -125.124115 where: bonds (distance) C4'-P energy: -20.711 bonds (distance) P-C4' energy: -29.442 flat angles C4'-P-C4' energy: -25.670 flat angles P-C4'-P energy: -18.544 tors. eta vs tors. theta energy: -30.758 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -400.014200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.014200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.141506 (E_RNA) where: Base-Base interactions energy: -266.301 where: short stacking energy: -119.805 Base-Backbone interact. energy: 0.517 local terms energy: -134.357801 where: bonds (distance) C4'-P energy: -31.027 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -27.355 flat angles P-C4'-P energy: -18.451 tors. eta vs tors. theta energy: -33.803 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: 10 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -296.652456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.652456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.827013 (E_RNA) where: Base-Base interactions energy: -183.712 where: short stacking energy: -81.707 Base-Backbone interact. energy: -0.904 local terms energy: -112.210868 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -24.345 flat angles C4'-P-C4' energy: -23.802 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -17.951 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: 9 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -307.663077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.663077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.940542 (E_RNA) where: Base-Base interactions energy: -190.800 where: short stacking energy: -88.334 Base-Backbone interact. energy: -0.389 local terms energy: -116.751183 where: bonds (distance) C4'-P energy: -21.553 bonds (distance) P-C4' energy: -27.471 flat angles C4'-P-C4' energy: -25.589 flat angles P-C4'-P energy: -19.152 tors. eta vs tors. theta energy: -22.985 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -380.612168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.612168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.751907 (E_RNA) where: Base-Base interactions energy: -257.076 where: short stacking energy: -112.544 Base-Backbone interact. energy: -0.060 local terms energy: -123.615733 where: bonds (distance) C4'-P energy: -22.781 bonds (distance) P-C4' energy: -19.917 flat angles C4'-P-C4' energy: -31.028 flat angles P-C4'-P energy: -15.448 tors. eta vs tors. theta energy: -34.442 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: 3 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -493.447784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.447784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.459080 (E_RNA) where: Base-Base interactions energy: -335.238 where: short stacking energy: -151.684 Base-Backbone interact. energy: -0.336 local terms energy: -157.884519 where: bonds (distance) C4'-P energy: -32.075 bonds (distance) P-C4' energy: -24.142 flat angles C4'-P-C4' energy: -31.422 flat angles P-C4'-P energy: -25.345 tors. eta vs tors. theta energy: -44.901 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: 106 Temperature: 0.950000 Total energy: -478.583419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.583419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.702227 (E_RNA) where: Base-Base interactions energy: -327.980 where: short stacking energy: -143.820 Base-Backbone interact. energy: -0.250 local terms energy: -150.472314 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -23.825 flat angles C4'-P-C4' energy: -32.863 flat angles P-C4'-P energy: -22.391 tors. eta vs tors. theta energy: -45.205 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -475.296046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.296046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.391401 (E_RNA) where: Base-Base interactions energy: -328.108 where: short stacking energy: -148.918 Base-Backbone interact. energy: -0.012 local terms energy: -147.271263 where: bonds (distance) C4'-P energy: -25.418 bonds (distance) P-C4' energy: -28.900 flat angles C4'-P-C4' energy: -29.447 flat angles P-C4'-P energy: -19.460 tors. eta vs tors. theta energy: -44.046 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: 2 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -420.064906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.064906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.117833 (E_RNA) where: Base-Base interactions energy: -285.273 where: short stacking energy: -137.573 Base-Backbone interact. energy: 1.719 local terms energy: -136.563423 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -24.674 flat angles C4'-P-C4' energy: -30.562 flat angles P-C4'-P energy: -21.523 tors. eta vs tors. theta energy: -36.931 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: 106 Temperature: 1.100000 Total energy: -442.335275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.335275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.587236 (E_RNA) where: Base-Base interactions energy: -306.534 where: short stacking energy: -153.729 Base-Backbone interact. energy: -0.937 local terms energy: -135.116207 where: bonds (distance) C4'-P energy: -20.579 bonds (distance) P-C4' energy: -25.564 flat angles C4'-P-C4' energy: -28.697 flat angles P-C4'-P energy: -16.582 tors. eta vs tors. theta energy: -43.695 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: 6, replica: 7 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -383.244254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.244254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.310250 (E_RNA) where: Base-Base interactions energy: -253.734 where: short stacking energy: -123.486 Base-Backbone interact. energy: -0.001 local terms energy: -129.574697 where: bonds (distance) C4'-P energy: -23.255 bonds (distance) P-C4' energy: -30.015 flat angles C4'-P-C4' energy: -26.068 flat angles P-C4'-P energy: -18.127 tors. eta vs tors. theta energy: -32.109 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: 4 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -413.212691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.212691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.384611 (E_RNA) where: Base-Base interactions energy: -271.098 where: short stacking energy: -121.164 Base-Backbone interact. energy: -0.099 local terms energy: -142.188505 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -30.670 flat angles C4'-P-C4' energy: -27.654 flat angles P-C4'-P energy: -23.155 tors. eta vs tors. theta energy: -36.062 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: 10 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -321.048076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.048076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.151736 (E_RNA) where: Base-Base interactions energy: -209.450 where: short stacking energy: -91.541 Base-Backbone interact. energy: -0.083 local terms energy: -111.618460 where: bonds (distance) C4'-P energy: -27.880 bonds (distance) P-C4' energy: -22.035 flat angles C4'-P-C4' energy: -24.257 flat angles P-C4'-P energy: -19.513 tors. eta vs tors. theta energy: -17.934 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: 106 Temperature: 1.300000 Total energy: -279.496119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.496119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.597990 (E_RNA) where: Base-Base interactions energy: -175.271 where: short stacking energy: -77.828 Base-Backbone interact. energy: 0.583 local terms energy: -104.909856 where: bonds (distance) C4'-P energy: -19.955 bonds (distance) P-C4' energy: -28.646 flat angles C4'-P-C4' energy: -20.357 flat angles P-C4'-P energy: -17.889 tors. eta vs tors. theta energy: -18.062 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: 9 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -288.095049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.095049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.387461 (E_RNA) where: Base-Base interactions energy: -189.943 where: short stacking energy: -89.732 Base-Backbone interact. energy: -0.813 local terms energy: -97.631134 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -17.087 flat angles C4'-P-C4' energy: -20.307 flat angles P-C4'-P energy: -10.927 tors. eta vs tors. theta energy: -23.713 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -487.342531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.342531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.352469 (E_RNA) where: Base-Base interactions energy: -331.601 where: short stacking energy: -154.224 Base-Backbone interact. energy: -0.669 local terms energy: -155.082598 where: bonds (distance) C4'-P energy: -27.455 bonds (distance) P-C4' energy: -23.798 flat angles C4'-P-C4' energy: -32.211 flat angles P-C4'-P energy: -23.886 tors. eta vs tors. theta energy: -47.732 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -479.547725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.547725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.635868 (E_RNA) where: Base-Base interactions energy: -325.764 where: short stacking energy: -150.343 Base-Backbone interact. energy: -0.297 local terms energy: -153.574627 where: bonds (distance) C4'-P energy: -28.920 bonds (distance) P-C4' energy: -28.035 flat angles C4'-P-C4' energy: -29.588 flat angles P-C4'-P energy: -23.605 tors. eta vs tors. theta energy: -43.427 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -471.254912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.254912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.302878 (E_RNA) where: Base-Base interactions energy: -327.519 where: short stacking energy: -149.099 Base-Backbone interact. energy: -0.189 local terms energy: -143.595440 where: bonds (distance) C4'-P energy: -17.858 bonds (distance) P-C4' energy: -29.078 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -24.377 tors. eta vs tors. theta energy: -41.554 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: 107 Temperature: 1.050000 Total energy: -471.123359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.123359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.255713 (E_RNA) where: Base-Base interactions energy: -320.919 where: short stacking energy: -149.445 Base-Backbone interact. energy: -0.001 local terms energy: -150.336083 where: bonds (distance) C4'-P energy: -26.125 bonds (distance) P-C4' energy: -31.175 flat angles C4'-P-C4' energy: -29.188 flat angles P-C4'-P energy: -22.545 tors. eta vs tors. theta energy: -41.303 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -432.326782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.326782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.403062 (E_RNA) where: Base-Base interactions energy: -291.688 where: short stacking energy: -142.500 Base-Backbone interact. energy: 0.284 local terms energy: -140.999834 where: bonds (distance) C4'-P energy: -31.405 bonds (distance) P-C4' energy: -25.506 flat angles C4'-P-C4' energy: -27.589 flat angles P-C4'-P energy: -19.277 tors. eta vs tors. theta energy: -37.223 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -437.811010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.811010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.912323 (E_RNA) where: Base-Base interactions energy: -300.450 where: short stacking energy: -134.282 Base-Backbone interact. energy: -1.531 local terms energy: -135.931756 where: bonds (distance) C4'-P energy: -20.938 bonds (distance) P-C4' energy: -24.544 flat angles C4'-P-C4' energy: -29.121 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -41.191 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: 7 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -332.224657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.224657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.527041 (E_RNA) where: Base-Base interactions energy: -210.682 where: short stacking energy: -105.082 Base-Backbone interact. energy: 0.085 local terms energy: -121.930657 where: bonds (distance) C4'-P energy: -17.842 bonds (distance) P-C4' energy: -25.074 flat angles C4'-P-C4' energy: -29.377 flat angles P-C4'-P energy: -20.882 tors. eta vs tors. theta energy: -28.756 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -332.194952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.194952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.303207 (E_RNA) where: Base-Base interactions energy: -223.824 where: short stacking energy: -103.798 Base-Backbone interact. energy: 0.340 local terms energy: -108.819129 where: bonds (distance) C4'-P energy: -17.206 bonds (distance) P-C4' energy: -20.347 flat angles C4'-P-C4' energy: -23.506 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -26.593 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: 1 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -290.641431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.641431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.714364 (E_RNA) where: Base-Base interactions energy: -199.043 where: short stacking energy: -87.291 Base-Backbone interact. energy: -0.006 local terms energy: -91.665126 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -18.955 flat angles C4'-P-C4' energy: -15.806 flat angles P-C4'-P energy: -17.376 tors. eta vs tors. theta energy: -12.759 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: 107 Temperature: 1.350000 Total energy: -301.058830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.058830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.367430 (E_RNA) where: Base-Base interactions energy: -193.171 where: short stacking energy: -96.918 Base-Backbone interact. energy: -1.686 local terms energy: -106.510226 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -28.464 flat angles C4'-P-C4' energy: -27.446 flat angles P-C4'-P energy: -13.820 tors. eta vs tors. theta energy: -15.173 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: 1, replica: 8 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -489.095888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.095888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.289141 (E_RNA) where: Base-Base interactions energy: -337.638 where: short stacking energy: -154.525 Base-Backbone interact. energy: -0.532 local terms energy: -151.119593 where: bonds (distance) C4'-P energy: -24.626 bonds (distance) P-C4' energy: -23.821 flat angles C4'-P-C4' energy: -30.038 flat angles P-C4'-P energy: -26.153 tors. eta vs tors. theta energy: -46.482 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: 3 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -476.091304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.091304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.105312 (E_RNA) where: Base-Base interactions energy: -325.323 where: short stacking energy: -155.399 Base-Backbone interact. energy: -0.214 local terms energy: -150.568378 where: bonds (distance) C4'-P energy: -28.959 bonds (distance) P-C4' energy: -24.506 flat angles C4'-P-C4' energy: -32.688 flat angles P-C4'-P energy: -21.412 tors. eta vs tors. theta energy: -43.003 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -471.804510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.804510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.820175 (E_RNA) where: Base-Base interactions energy: -326.504 where: short stacking energy: -151.290 Base-Backbone interact. energy: -0.072 local terms energy: -145.243598 where: bonds (distance) C4'-P energy: -27.536 bonds (distance) P-C4' energy: -24.331 flat angles C4'-P-C4' energy: -32.846 flat angles P-C4'-P energy: -17.378 tors. eta vs tors. theta energy: -43.153 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -474.818645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.818645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.929890 (E_RNA) where: Base-Base interactions energy: -330.611 where: short stacking energy: -151.376 Base-Backbone interact. energy: -0.331 local terms energy: -143.988196 where: bonds (distance) C4'-P energy: -25.687 bonds (distance) P-C4' energy: -21.512 flat angles C4'-P-C4' energy: -33.137 flat angles P-C4'-P energy: -17.826 tors. eta vs tors. theta energy: -45.826 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: 4 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -429.991449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.991449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.119451 (E_RNA) where: Base-Base interactions energy: -299.811 where: short stacking energy: -133.150 Base-Backbone interact. energy: -0.369 local terms energy: -129.938771 where: bonds (distance) C4'-P energy: -19.787 bonds (distance) P-C4' energy: -23.545 flat angles C4'-P-C4' energy: -25.396 flat angles P-C4'-P energy: -20.238 tors. eta vs tors. theta energy: -40.973 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: 2 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -425.204675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.204675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.255211 (E_RNA) where: Base-Base interactions energy: -305.009 where: short stacking energy: -138.550 Base-Backbone interact. energy: -0.150 local terms energy: -120.096461 where: bonds (distance) C4'-P energy: -14.607 bonds (distance) P-C4' energy: -27.395 flat angles C4'-P-C4' energy: -24.079 flat angles P-C4'-P energy: -18.467 tors. eta vs tors. theta energy: -35.548 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: 10 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -339.284975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.284975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.553700 (E_RNA) where: Base-Base interactions energy: -220.535 where: short stacking energy: -104.639 Base-Backbone interact. energy: -0.357 local terms energy: -118.662370 where: bonds (distance) C4'-P energy: -28.020 bonds (distance) P-C4' energy: -24.348 flat angles C4'-P-C4' energy: -26.905 flat angles P-C4'-P energy: -16.031 tors. eta vs tors. theta energy: -23.358 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -323.160915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.160915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.160915 (E_RNA) where: Base-Base interactions energy: -224.199 where: short stacking energy: -95.733 Base-Backbone interact. energy: -1.105 local terms energy: -97.857071 where: bonds (distance) C4'-P energy: -28.336 bonds (distance) P-C4' energy: -16.451 flat angles C4'-P-C4' energy: -22.251 flat angles P-C4'-P energy: -11.540 tors. eta vs tors. theta energy: -19.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -295.261220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.261220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.386704 (E_RNA) where: Base-Base interactions energy: -193.154 where: short stacking energy: -88.816 Base-Backbone interact. energy: -0.502 local terms energy: -101.730231 where: bonds (distance) C4'-P energy: -22.855 bonds (distance) P-C4' energy: -25.830 flat angles C4'-P-C4' energy: -19.536 flat angles P-C4'-P energy: -19.544 tors. eta vs tors. theta energy: -13.965 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -321.300998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.300998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.425936 (E_RNA) where: Base-Base interactions energy: -205.425 where: short stacking energy: -91.481 Base-Backbone interact. energy: 0.715 local terms energy: -116.715914 where: bonds (distance) C4'-P energy: -24.510 bonds (distance) P-C4' energy: -24.704 flat angles C4'-P-C4' energy: -26.193 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -20.511 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: 8 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -485.594476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.594476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.718248 (E_RNA) where: Base-Base interactions energy: -331.036 where: short stacking energy: -151.392 Base-Backbone interact. energy: -0.190 local terms energy: -154.492309 where: bonds (distance) C4'-P energy: -26.693 bonds (distance) P-C4' energy: -28.276 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -45.216 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: 5 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -489.069541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.069541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.107803 (E_RNA) where: Base-Base interactions energy: -328.143 where: short stacking energy: -152.447 Base-Backbone interact. energy: -0.748 local terms energy: -160.217217 where: bonds (distance) C4'-P energy: -27.703 bonds (distance) P-C4' energy: -31.977 flat angles C4'-P-C4' energy: -32.428 flat angles P-C4'-P energy: -20.860 tors. eta vs tors. theta energy: -47.249 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -472.352498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.352498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.490972 (E_RNA) where: Base-Base interactions energy: -325.005 where: short stacking energy: -153.667 Base-Backbone interact. energy: -0.006 local terms energy: -147.479609 where: bonds (distance) C4'-P energy: -25.120 bonds (distance) P-C4' energy: -24.196 flat angles C4'-P-C4' energy: -31.013 flat angles P-C4'-P energy: -20.236 tors. eta vs tors. theta energy: -46.915 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: 109 Temperature: 1.050000 Total energy: -469.601850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.601850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.876515 (E_RNA) where: Base-Base interactions energy: -326.716 where: short stacking energy: -151.915 Base-Backbone interact. energy: -0.095 local terms energy: -143.065765 where: bonds (distance) C4'-P energy: -25.422 bonds (distance) P-C4' energy: -25.000 flat angles C4'-P-C4' energy: -27.856 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -44.622 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -429.495292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.495292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.547508 (E_RNA) where: Base-Base interactions energy: -299.999 where: short stacking energy: -130.856 Base-Backbone interact. energy: 0.082 local terms energy: -129.630896 where: bonds (distance) C4'-P energy: -23.768 bonds (distance) P-C4' energy: -25.824 flat angles C4'-P-C4' energy: -23.671 flat angles P-C4'-P energy: -19.221 tors. eta vs tors. theta energy: -37.148 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: 109 Temperature: 1.150000 Total energy: -441.633853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.633853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.710306 (E_RNA) where: Base-Base interactions energy: -305.242 where: short stacking energy: -140.004 Base-Backbone interact. energy: -0.442 local terms energy: -136.026407 where: bonds (distance) C4'-P energy: -23.405 bonds (distance) P-C4' energy: -21.849 flat angles C4'-P-C4' energy: -30.749 flat angles P-C4'-P energy: -17.022 tors. eta vs tors. theta energy: -43.001 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: 10 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -349.650938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.650938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.821025 (E_RNA) where: Base-Base interactions energy: -225.401 where: short stacking energy: -105.593 Base-Backbone interact. energy: -0.093 local terms energy: -124.327132 where: bonds (distance) C4'-P energy: -23.255 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -25.348 flat angles P-C4'-P energy: -20.283 tors. eta vs tors. theta energy: -28.625 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: 8, replica: 9 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -286.104767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.104767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.215829 (E_RNA) where: Base-Base interactions energy: -195.866 where: short stacking energy: -86.479 Base-Backbone interact. energy: -1.631 local terms energy: -88.718839 where: bonds (distance) C4'-P energy: -20.271 bonds (distance) P-C4' energy: -20.138 flat angles C4'-P-C4' energy: -22.516 flat angles P-C4'-P energy: -10.069 tors. eta vs tors. theta energy: -15.726 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: 7 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -324.057014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.057014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.091950 (E_RNA) where: Base-Base interactions energy: -208.844 where: short stacking energy: -93.182 Base-Backbone interact. energy: -0.212 local terms energy: -115.036073 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -23.088 flat angles C4'-P-C4' energy: -23.894 flat angles P-C4'-P energy: -17.083 tors. eta vs tors. theta energy: -24.782 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: 1 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -278.651572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.651572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.761165 (E_RNA) where: Base-Base interactions energy: -193.767 where: short stacking energy: -89.057 Base-Backbone interact. energy: -1.012 local terms energy: -83.981572 where: bonds (distance) C4'-P energy: -18.341 bonds (distance) P-C4' energy: -20.405 flat angles C4'-P-C4' energy: -12.315 flat angles P-C4'-P energy: -19.215 tors. eta vs tors. theta energy: -13.706 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: 8 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -492.082057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.082057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.163153 (E_RNA) where: Base-Base interactions energy: -330.786 where: short stacking energy: -148.325 Base-Backbone interact. energy: -0.222 local terms energy: -161.155534 where: bonds (distance) C4'-P energy: -27.540 bonds (distance) P-C4' energy: -30.030 flat angles C4'-P-C4' energy: -32.216 flat angles P-C4'-P energy: -26.371 tors. eta vs tors. theta energy: -44.999 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -480.804331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.804331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.860819 (E_RNA) where: Base-Base interactions energy: -324.785 where: short stacking energy: -150.492 Base-Backbone interact. energy: -0.054 local terms energy: -156.021849 where: bonds (distance) C4'-P energy: -27.577 bonds (distance) P-C4' energy: -25.909 flat angles C4'-P-C4' energy: -29.709 flat angles P-C4'-P energy: -27.077 tors. eta vs tors. theta energy: -45.750 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -473.428637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.428637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.531896 (E_RNA) where: Base-Base interactions energy: -330.597 where: short stacking energy: -147.521 Base-Backbone interact. energy: -0.303 local terms energy: -142.631579 where: bonds (distance) C4'-P energy: -27.732 bonds (distance) P-C4' energy: -20.440 flat angles C4'-P-C4' energy: -30.712 flat angles P-C4'-P energy: -19.454 tors. eta vs tors. theta energy: -44.293 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -466.638029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.638029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.642376 (E_RNA) where: Base-Base interactions energy: -330.784 where: short stacking energy: -150.358 Base-Backbone interact. energy: -0.006 local terms energy: -135.852378 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -25.640 flat angles C4'-P-C4' energy: -31.012 flat angles P-C4'-P energy: -13.573 tors. eta vs tors. theta energy: -42.946 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: 2 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -448.957110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.957110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.996555 (E_RNA) where: Base-Base interactions energy: -305.422 where: short stacking energy: -132.296 Base-Backbone interact. energy: -0.270 local terms energy: -143.304165 where: bonds (distance) C4'-P energy: -24.329 bonds (distance) P-C4' energy: -30.065 flat angles C4'-P-C4' energy: -30.792 flat angles P-C4'-P energy: -16.447 tors. eta vs tors. theta energy: -41.671 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: 110 Temperature: 1.150000 Total energy: -411.861855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.861855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.953614 (E_RNA) where: Base-Base interactions energy: -282.815 where: short stacking energy: -117.854 Base-Backbone interact. energy: -0.059 local terms energy: -129.079351 where: bonds (distance) C4'-P energy: -22.143 bonds (distance) P-C4' energy: -25.941 flat angles C4'-P-C4' energy: -28.678 flat angles P-C4'-P energy: -19.543 tors. eta vs tors. theta energy: -32.774 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: 10 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -375.114289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.114289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.164141 (E_RNA) where: Base-Base interactions energy: -251.533 where: short stacking energy: -103.237 Base-Backbone interact. energy: -0.054 local terms energy: -123.577024 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -15.814 tors. eta vs tors. theta energy: -27.065 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: 110 Temperature: 1.250000 Total energy: -303.218619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.218619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.402989 (E_RNA) where: Base-Base interactions energy: -187.760 where: short stacking energy: -83.418 Base-Backbone interact. energy: -0.295 local terms energy: -115.347929 where: bonds (distance) C4'-P energy: -21.364 bonds (distance) P-C4' energy: -27.787 flat angles C4'-P-C4' energy: -27.673 flat angles P-C4'-P energy: -19.276 tors. eta vs tors. theta energy: -19.248 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: 7 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -333.919770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.919770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.108345 (E_RNA) where: Base-Base interactions energy: -215.272 where: short stacking energy: -100.391 Base-Backbone interact. energy: -0.375 local terms energy: -118.461939 where: bonds (distance) C4'-P energy: -20.315 bonds (distance) P-C4' energy: -28.637 flat angles C4'-P-C4' energy: -22.897 flat angles P-C4'-P energy: -17.791 tors. eta vs tors. theta energy: -28.823 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: 10, replica: 1 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -270.654763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.654763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.668362 (E_RNA) where: Base-Base interactions energy: -181.971 where: short stacking energy: -90.636 Base-Backbone interact. energy: -0.230 local terms energy: -88.466904 where: bonds (distance) C4'-P energy: -16.427 bonds (distance) P-C4' energy: -23.132 flat angles C4'-P-C4' energy: -25.986 flat angles P-C4'-P energy: -2.100 tors. eta vs tors. theta energy: -20.821 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -485.960618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.960618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.109104 (E_RNA) where: Base-Base interactions energy: -331.053 where: short stacking energy: -152.925 Base-Backbone interact. energy: -0.106 local terms energy: -154.950396 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -30.673 flat angles C4'-P-C4' energy: -33.069 flat angles P-C4'-P energy: -21.547 tors. eta vs tors. theta energy: -45.811 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -495.818891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.818891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.945927 (E_RNA) where: Base-Base interactions energy: -334.950 where: short stacking energy: -164.586 Base-Backbone interact. energy: -0.083 local terms energy: -160.912679 where: bonds (distance) C4'-P energy: -25.116 bonds (distance) P-C4' energy: -29.122 flat angles C4'-P-C4' energy: -32.494 flat angles P-C4'-P energy: -24.412 tors. eta vs tors. theta energy: -49.769 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -479.236065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.236065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.283315 (E_RNA) where: Base-Base interactions energy: -328.416 where: short stacking energy: -149.295 Base-Backbone interact. energy: 1.317 local terms energy: -152.184142 where: bonds (distance) C4'-P energy: -21.159 bonds (distance) P-C4' energy: -31.885 flat angles C4'-P-C4' energy: -33.686 flat angles P-C4'-P energy: -21.022 tors. eta vs tors. theta energy: -44.432 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -427.211247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.211247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.224924 (E_RNA) where: Base-Base interactions energy: -304.675 where: short stacking energy: -140.701 Base-Backbone interact. energy: 4.481 local terms energy: -127.030832 where: bonds (distance) C4'-P energy: -17.495 bonds (distance) P-C4' energy: -25.814 flat angles C4'-P-C4' energy: -31.392 flat angles P-C4'-P energy: -15.648 tors. eta vs tors. theta energy: -36.682 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -409.581668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.581668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.668433 (E_RNA) where: Base-Base interactions energy: -277.088 where: short stacking energy: -130.175 Base-Backbone interact. energy: -0.312 local terms energy: -132.268056 where: bonds (distance) C4'-P energy: -13.986 bonds (distance) P-C4' energy: -28.608 flat angles C4'-P-C4' energy: -29.957 flat angles P-C4'-P energy: -21.790 tors. eta vs tors. theta energy: -37.928 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -362.130294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.130294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.012841 (E_RNA) where: Base-Base interactions energy: -238.528 where: short stacking energy: -119.651 Base-Backbone interact. energy: 2.115 local terms energy: -126.599548 where: bonds (distance) C4'-P energy: -20.329 bonds (distance) P-C4' energy: -23.127 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -16.269 tors. eta vs tors. theta energy: -37.299 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -390.599135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.599135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.669028 (E_RNA) where: Base-Base interactions energy: -264.654 where: short stacking energy: -122.826 Base-Backbone interact. energy: -0.070 local terms energy: -125.944376 where: bonds (distance) C4'-P energy: -20.706 bonds (distance) P-C4' energy: -31.368 flat angles C4'-P-C4' energy: -27.362 flat angles P-C4'-P energy: -14.899 tors. eta vs tors. theta energy: -31.610 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: 111 Temperature: 1.250000 Total energy: -294.084048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.084048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.401695 (E_RNA) where: Base-Base interactions energy: -192.995 where: short stacking energy: -89.397 Base-Backbone interact. energy: 1.643 local terms energy: -103.049500 where: bonds (distance) C4'-P energy: -24.117 bonds (distance) P-C4' energy: -25.090 flat angles C4'-P-C4' energy: -18.353 flat angles P-C4'-P energy: -15.945 tors. eta vs tors. theta energy: -19.545 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: 9 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -314.165288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.165288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.227191 (E_RNA) where: Base-Base interactions energy: -217.166 where: short stacking energy: -107.180 Base-Backbone interact. energy: -0.316 local terms energy: -96.744824 where: bonds (distance) C4'-P energy: -28.105 bonds (distance) P-C4' energy: -15.426 flat angles C4'-P-C4' energy: -21.645 flat angles P-C4'-P energy: -11.679 tors. eta vs tors. theta energy: -19.891 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: 111 Temperature: 1.350000 Total energy: -292.286065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.286065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.318880 (E_RNA) where: Base-Base interactions energy: -193.447 where: short stacking energy: -82.773 Base-Backbone interact. energy: -2.679 local terms energy: -96.193202 where: bonds (distance) C4'-P energy: -20.220 bonds (distance) P-C4' energy: -23.585 flat angles C4'-P-C4' energy: -24.935 flat angles P-C4'-P energy: -11.944 tors. eta vs tors. theta energy: -15.509 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -500.700369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.700369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.840577 (E_RNA) where: Base-Base interactions energy: -348.613 where: short stacking energy: -161.054 Base-Backbone interact. energy: -0.094 local terms energy: -152.132886 where: bonds (distance) C4'-P energy: -28.053 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: -45.281 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -483.047568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.047568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.206948 (E_RNA) where: Base-Base interactions energy: -332.483 where: short stacking energy: -151.949 Base-Backbone interact. energy: -0.003 local terms energy: -150.721353 where: bonds (distance) C4'-P energy: -26.376 bonds (distance) P-C4' energy: -27.721 flat angles C4'-P-C4' energy: -35.475 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: -41.187 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: 5 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -477.756859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.756859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.117248 (E_RNA) where: Base-Base interactions energy: -337.566 where: short stacking energy: -154.238 Base-Backbone interact. energy: -0.015 local terms energy: -140.536028 where: bonds (distance) C4'-P energy: -18.631 bonds (distance) P-C4' energy: -25.250 flat angles C4'-P-C4' energy: -30.640 flat angles P-C4'-P energy: -21.869 tors. eta vs tors. theta energy: -44.146 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -428.850893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.850893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.850893 (E_RNA) where: Base-Base interactions energy: -293.364 where: short stacking energy: -127.396 Base-Backbone interact. energy: -0.120 local terms energy: -135.366553 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -29.535 flat angles C4'-P-C4' energy: -28.104 flat angles P-C4'-P energy: -19.165 tors. eta vs tors. theta energy: -34.312 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -389.779886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.779886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.054963 (E_RNA) where: Base-Base interactions energy: -245.663 where: short stacking energy: -123.102 Base-Backbone interact. energy: 0.587 local terms energy: -144.978717 where: bonds (distance) C4'-P energy: -28.412 bonds (distance) P-C4' energy: -28.226 flat angles C4'-P-C4' energy: -28.678 flat angles P-C4'-P energy: -21.005 tors. eta vs tors. theta energy: -38.658 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: 6, replica: 6 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -399.231487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.231487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.491232 (E_RNA) where: Base-Base interactions energy: -267.224 where: short stacking energy: -123.938 Base-Backbone interact. energy: -0.406 local terms energy: -131.861307 where: bonds (distance) C4'-P energy: -22.048 bonds (distance) P-C4' energy: -28.053 flat angles C4'-P-C4' energy: -28.419 flat angles P-C4'-P energy: -17.898 tors. eta vs tors. theta energy: -35.443 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -381.092748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.092748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.160160 (E_RNA) where: Base-Base interactions energy: -257.580 where: short stacking energy: -112.788 Base-Backbone interact. energy: -0.152 local terms energy: -123.427630 where: bonds (distance) C4'-P energy: -25.380 bonds (distance) P-C4' energy: -21.934 flat angles C4'-P-C4' energy: -23.801 flat angles P-C4'-P energy: -20.780 tors. eta vs tors. theta energy: -31.533 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: 7 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -322.209729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.209729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.220676 (E_RNA) where: Base-Base interactions energy: -218.247 where: short stacking energy: -96.302 Base-Backbone interact. energy: -0.565 local terms energy: -103.408159 where: bonds (distance) C4'-P energy: -27.036 bonds (distance) P-C4' energy: -21.721 flat angles C4'-P-C4' energy: -24.315 flat angles P-C4'-P energy: -17.088 tors. eta vs tors. theta energy: -13.248 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: 9 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -290.190964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.190964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.225044 (E_RNA) where: Base-Base interactions energy: -186.871 where: short stacking energy: -82.371 Base-Backbone interact. energy: -0.121 local terms energy: -103.232905 where: bonds (distance) C4'-P energy: -18.011 bonds (distance) P-C4' energy: -22.186 flat angles C4'-P-C4' energy: -23.051 flat angles P-C4'-P energy: -18.108 tors. eta vs tors. theta energy: -21.877 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -287.705532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.705532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.762878 (E_RNA) where: Base-Base interactions energy: -183.045 where: short stacking energy: -80.185 Base-Backbone interact. energy: -0.355 local terms energy: -104.363157 where: bonds (distance) C4'-P energy: -26.195 bonds (distance) P-C4' energy: -23.882 flat angles C4'-P-C4' energy: -24.434 flat angles P-C4'-P energy: -19.489 tors. eta vs tors. theta energy: -10.363 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: 8 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -484.049215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.049215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.106444 (E_RNA) where: Base-Base interactions energy: -331.533 where: short stacking energy: -153.330 Base-Backbone interact. energy: 0.614 local terms energy: -153.187104 where: bonds (distance) C4'-P energy: -26.712 bonds (distance) P-C4' energy: -29.211 flat angles C4'-P-C4' energy: -29.398 flat angles P-C4'-P energy: -24.609 tors. eta vs tors. theta energy: -43.256 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -482.776827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.776827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.829218 (E_RNA) where: Base-Base interactions energy: -329.482 where: short stacking energy: -158.830 Base-Backbone interact. energy: -0.302 local terms energy: -153.044651 where: bonds (distance) C4'-P energy: -24.449 bonds (distance) P-C4' energy: -26.208 flat angles C4'-P-C4' energy: -34.741 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -46.142 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: 3 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -474.922234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.922234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.029873 (E_RNA) where: Base-Base interactions energy: -334.344 where: short stacking energy: -151.866 Base-Backbone interact. energy: -0.004 local terms energy: -140.681489 where: bonds (distance) C4'-P energy: -24.424 bonds (distance) P-C4' energy: -24.907 flat angles C4'-P-C4' energy: -29.814 flat angles P-C4'-P energy: -16.952 tors. eta vs tors. theta energy: -44.583 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -420.401175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.401175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.566081 (E_RNA) where: Base-Base interactions energy: -275.515 where: short stacking energy: -133.946 Base-Backbone interact. energy: -0.667 local terms energy: -144.383488 where: bonds (distance) C4'-P energy: -27.805 bonds (distance) P-C4' energy: -30.960 flat angles C4'-P-C4' energy: -25.408 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -37.149 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: 10 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -362.984640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.984640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.068935 (E_RNA) where: Base-Base interactions energy: -234.821 where: short stacking energy: -105.248 Base-Backbone interact. energy: -0.079 local terms energy: -128.169077 where: bonds (distance) C4'-P energy: -31.006 bonds (distance) P-C4' energy: -22.078 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -20.259 tors. eta vs tors. theta energy: -25.084 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -414.928887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.928887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.023581 (E_RNA) where: Base-Base interactions energy: -279.082 where: short stacking energy: -121.964 Base-Backbone interact. energy: -0.228 local terms energy: -135.713299 where: bonds (distance) C4'-P energy: -26.894 bonds (distance) P-C4' energy: -25.234 flat angles C4'-P-C4' energy: -25.802 flat angles P-C4'-P energy: -20.956 tors. eta vs tors. theta energy: -36.826 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: 4 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -385.283738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.283738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.410170 (E_RNA) where: Base-Base interactions energy: -262.451 where: short stacking energy: -117.737 Base-Backbone interact. energy: -1.219 local terms energy: -121.740682 where: bonds (distance) C4'-P energy: -16.346 bonds (distance) P-C4' energy: -32.357 flat angles C4'-P-C4' energy: -25.061 flat angles P-C4'-P energy: -17.312 tors. eta vs tors. theta energy: -30.664 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: 113 Temperature: 1.250000 Total energy: -315.337400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.337400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.500730 (E_RNA) where: Base-Base interactions energy: -206.907 where: short stacking energy: -99.188 Base-Backbone interact. energy: -0.498 local terms energy: -108.095366 where: bonds (distance) C4'-P energy: -26.975 bonds (distance) P-C4' energy: -25.472 flat angles C4'-P-C4' energy: -23.023 flat angles P-C4'-P energy: -10.466 tors. eta vs tors. theta energy: -22.159 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: 7 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -326.036627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.036627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.287623 (E_RNA) where: Base-Base interactions energy: -227.844 where: short stacking energy: -98.782 Base-Backbone interact. energy: -0.783 local terms energy: -97.660541 where: bonds (distance) C4'-P energy: -17.604 bonds (distance) P-C4' energy: -20.072 flat angles C4'-P-C4' energy: -23.774 flat angles P-C4'-P energy: -11.202 tors. eta vs tors. theta energy: -25.008 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -288.362531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.362531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.582959 (E_RNA) where: Base-Base interactions energy: -188.039 where: short stacking energy: -82.566 Base-Backbone interact. energy: 0.087 local terms energy: -100.631228 where: bonds (distance) C4'-P energy: -21.571 bonds (distance) P-C4' energy: -24.826 flat angles C4'-P-C4' energy: -22.085 flat angles P-C4'-P energy: -11.914 tors. eta vs tors. theta energy: -20.235 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: 5 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -495.328830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.328830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.328830 (E_RNA) where: Base-Base interactions energy: -337.325 where: short stacking energy: -158.319 Base-Backbone interact. energy: -0.010 local terms energy: -157.993681 where: bonds (distance) C4'-P energy: -28.594 bonds (distance) P-C4' energy: -28.275 flat angles C4'-P-C4' energy: -29.567 flat angles P-C4'-P energy: -24.318 tors. eta vs tors. theta energy: -47.240 Dist. restrs. and SS energy: 0.000 (S_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: 114 Temperature: 0.950000 Total energy: -472.970317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.970317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.990289 (E_RNA) where: Base-Base interactions energy: -319.154 where: short stacking energy: -154.992 Base-Backbone interact. energy: -1.183 local terms energy: -152.653194 where: bonds (distance) C4'-P energy: -26.378 bonds (distance) P-C4' energy: -28.478 flat angles C4'-P-C4' energy: -28.219 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: -45.725 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: 3, replica: 3 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -474.333237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.333237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.528621 (E_RNA) where: Base-Base interactions energy: -334.419 where: short stacking energy: -153.974 Base-Backbone interact. energy: 0.215 local terms energy: -140.324066 where: bonds (distance) C4'-P energy: -28.531 bonds (distance) P-C4' energy: -22.862 flat angles C4'-P-C4' energy: -25.855 flat angles P-C4'-P energy: -18.893 tors. eta vs tors. theta energy: -44.182 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: 2 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -440.771022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.771022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.956179 (E_RNA) where: Base-Base interactions energy: -303.341 where: short stacking energy: -133.384 Base-Backbone interact. energy: -0.512 local terms energy: -137.103241 where: bonds (distance) C4'-P energy: -27.168 bonds (distance) P-C4' energy: -25.289 flat angles C4'-P-C4' energy: -27.153 flat angles P-C4'-P energy: -18.000 tors. eta vs tors. theta energy: -39.493 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -425.425754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.425754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.494185 (E_RNA) where: Base-Base interactions energy: -288.364 where: short stacking energy: -131.380 Base-Backbone interact. energy: -0.156 local terms energy: -136.974861 where: bonds (distance) C4'-P energy: -27.649 bonds (distance) P-C4' energy: -26.826 flat angles C4'-P-C4' energy: -25.885 flat angles P-C4'-P energy: -21.413 tors. eta vs tors. theta energy: -35.202 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: 10 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -413.977425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.977425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.008639 (E_RNA) where: Base-Base interactions energy: -284.247 where: short stacking energy: -133.101 Base-Backbone interact. energy: -0.018 local terms energy: -129.744142 where: bonds (distance) C4'-P energy: -26.494 bonds (distance) P-C4' energy: -19.760 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -16.859 tors. eta vs tors. theta energy: -37.391 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: 4 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -391.007888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.007888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.104004 (E_RNA) where: Base-Base interactions energy: -262.008 where: short stacking energy: -120.706 Base-Backbone interact. energy: -0.170 local terms energy: -128.926151 where: bonds (distance) C4'-P energy: -23.214 bonds (distance) P-C4' energy: -22.928 flat angles C4'-P-C4' energy: -28.377 flat angles P-C4'-P energy: -21.043 tors. eta vs tors. theta energy: -33.364 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: 9 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -288.608260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.608260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.679617 (E_RNA) where: Base-Base interactions energy: -185.557 where: short stacking energy: -87.737 Base-Backbone interact. energy: -0.408 local terms energy: -102.713846 where: bonds (distance) C4'-P energy: -23.454 bonds (distance) P-C4' energy: -23.452 flat angles C4'-P-C4' energy: -20.847 flat angles P-C4'-P energy: -14.985 tors. eta vs tors. theta energy: -19.976 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: 7 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -328.855987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.855987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.019594 (E_RNA) where: Base-Base interactions energy: -221.404 where: short stacking energy: -109.127 Base-Backbone interact. energy: -0.254 local terms energy: -107.361365 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -19.330 flat angles C4'-P-C4' energy: -26.308 flat angles P-C4'-P energy: -12.887 tors. eta vs tors. theta energy: -25.783 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -290.412787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.412787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.420367 (E_RNA) where: Base-Base interactions energy: -184.623 where: short stacking energy: -87.797 Base-Backbone interact. energy: -0.239 local terms energy: -105.558108 where: bonds (distance) C4'-P energy: -21.768 bonds (distance) P-C4' energy: -20.968 flat angles C4'-P-C4' energy: -30.547 flat angles P-C4'-P energy: -16.187 tors. eta vs tors. theta energy: -16.088 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: 5 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -486.737482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.737482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.739113 (E_RNA) where: Base-Base interactions energy: -336.384 where: short stacking energy: -152.362 Base-Backbone interact. energy: 0.476 local terms energy: -150.831802 where: bonds (distance) C4'-P energy: -24.043 bonds (distance) P-C4' energy: -30.828 flat angles C4'-P-C4' energy: -31.713 flat angles P-C4'-P energy: -19.983 tors. eta vs tors. theta energy: -44.265 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: 115 Temperature: 0.950000 Total energy: -481.428487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.428487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.500283 (E_RNA) where: Base-Base interactions energy: -321.826 where: short stacking energy: -144.748 Base-Backbone interact. energy: -0.722 local terms energy: -158.951921 where: bonds (distance) C4'-P energy: -30.733 bonds (distance) P-C4' energy: -28.787 flat angles C4'-P-C4' energy: -29.253 flat angles P-C4'-P energy: -23.531 tors. eta vs tors. theta energy: -46.649 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: 8 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -471.203927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.203927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.225227 (E_RNA) where: Base-Base interactions energy: -312.167 where: short stacking energy: -150.347 Base-Backbone interact. energy: -0.780 local terms energy: -158.277782 where: bonds (distance) C4'-P energy: -31.167 bonds (distance) P-C4' energy: -30.825 flat angles C4'-P-C4' energy: -30.013 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -44.609 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -444.868109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.868109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.935105 (E_RNA) where: Base-Base interactions energy: -309.823 where: short stacking energy: -143.967 Base-Backbone interact. energy: -0.002 local terms energy: -135.109822 where: bonds (distance) C4'-P energy: -22.502 bonds (distance) P-C4' energy: -20.925 flat angles C4'-P-C4' energy: -28.449 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -42.800 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: 6 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -405.077314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.077314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.130303 (E_RNA) where: Base-Base interactions energy: -279.325 where: short stacking energy: -118.754 Base-Backbone interact. energy: -1.772 local terms energy: -124.033033 where: bonds (distance) C4'-P energy: -22.800 bonds (distance) P-C4' energy: -28.842 flat angles C4'-P-C4' energy: -18.802 flat angles P-C4'-P energy: -20.929 tors. eta vs tors. theta energy: -32.660 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -403.503053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.503053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.587266 (E_RNA) where: Base-Base interactions energy: -281.927 where: short stacking energy: -126.195 Base-Backbone interact. energy: -0.239 local terms energy: -121.421378 where: bonds (distance) C4'-P energy: -22.918 bonds (distance) P-C4' energy: -24.065 flat angles C4'-P-C4' energy: -24.538 flat angles P-C4'-P energy: -18.520 tors. eta vs tors. theta energy: -31.381 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: 115 Temperature: 1.200000 Total energy: -388.968606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.968606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.222129 (E_RNA) where: Base-Base interactions energy: -264.579 where: short stacking energy: -119.292 Base-Backbone interact. energy: -0.698 local terms energy: -123.945133 where: bonds (distance) C4'-P energy: -19.429 bonds (distance) P-C4' energy: -24.941 flat angles C4'-P-C4' energy: -25.704 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: -33.197 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -325.703495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.703495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.753047 (E_RNA) where: Base-Base interactions energy: -210.439 where: short stacking energy: -97.668 Base-Backbone interact. energy: -0.192 local terms energy: -115.122877 where: bonds (distance) C4'-P energy: -25.069 bonds (distance) P-C4' energy: -23.181 flat angles C4'-P-C4' energy: -23.466 flat angles P-C4'-P energy: -18.431 tors. eta vs tors. theta energy: -24.976 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: 9, replica: 9 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -292.906652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.906652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.944668 (E_RNA) where: Base-Base interactions energy: -184.461 where: short stacking energy: -78.550 Base-Backbone interact. energy: -0.180 local terms energy: -108.303562 where: bonds (distance) C4'-P energy: -29.247 bonds (distance) P-C4' energy: -24.273 flat angles C4'-P-C4' energy: -27.961 flat angles P-C4'-P energy: -10.250 tors. eta vs tors. theta energy: -16.573 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -313.538607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.538607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.641368 (E_RNA) where: Base-Base interactions energy: -202.737 where: short stacking energy: -96.930 Base-Backbone interact. energy: -0.193 local terms energy: -110.711279 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -21.630 flat angles C4'-P-C4' energy: -21.867 flat angles P-C4'-P energy: -14.180 tors. eta vs tors. theta energy: -26.809 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -487.702003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.702003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.740718 (E_RNA) where: Base-Base interactions energy: -330.580 where: short stacking energy: -152.010 Base-Backbone interact. energy: -0.064 local terms energy: -157.096249 where: bonds (distance) C4'-P energy: -29.967 bonds (distance) P-C4' energy: -26.403 flat angles C4'-P-C4' energy: -31.419 flat angles P-C4'-P energy: -22.388 tors. eta vs tors. theta energy: -46.918 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: 116 Temperature: 0.950000 Total energy: -483.142379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.142379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.244085 (E_RNA) where: Base-Base interactions energy: -329.021 where: short stacking energy: -158.265 Base-Backbone interact. energy: -0.265 local terms energy: -153.958331 where: bonds (distance) C4'-P energy: -25.300 bonds (distance) P-C4' energy: -30.555 flat angles C4'-P-C4' energy: -31.800 flat angles P-C4'-P energy: -20.465 tors. eta vs tors. theta energy: -45.839 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: 8 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -464.890100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.890100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.940717 (E_RNA) where: Base-Base interactions energy: -319.845 where: short stacking energy: -149.616 Base-Backbone interact. energy: -0.610 local terms energy: -144.485628 where: bonds (distance) C4'-P energy: -22.930 bonds (distance) P-C4' energy: -23.161 flat angles C4'-P-C4' energy: -32.778 flat angles P-C4'-P energy: -18.729 tors. eta vs tors. theta energy: -46.887 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -436.470515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.470515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.603068 (E_RNA) where: Base-Base interactions energy: -298.378 where: short stacking energy: -138.647 Base-Backbone interact. energy: -0.212 local terms energy: -138.012928 where: bonds (distance) C4'-P energy: -27.352 bonds (distance) P-C4' energy: -29.091 flat angles C4'-P-C4' energy: -28.133 flat angles P-C4'-P energy: -17.347 tors. eta vs tors. theta energy: -36.091 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: 4 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -398.672573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.672573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.715878 (E_RNA) where: Base-Base interactions energy: -270.244 where: short stacking energy: -128.574 Base-Backbone interact. energy: -0.295 local terms energy: -128.176894 where: bonds (distance) C4'-P energy: -21.199 bonds (distance) P-C4' energy: -27.205 flat angles C4'-P-C4' energy: -24.357 flat angles P-C4'-P energy: -19.540 tors. eta vs tors. theta energy: -35.876 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -402.812374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.812374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.892594 (E_RNA) where: Base-Base interactions energy: -270.549 where: short stacking energy: -129.805 Base-Backbone interact. energy: -0.215 local terms energy: -132.128413 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -28.625 flat angles C4'-P-C4' energy: -27.118 flat angles P-C4'-P energy: -16.316 tors. eta vs tors. theta energy: -35.167 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -390.178166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.178166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.230580 (E_RNA) where: Base-Base interactions energy: -260.989 where: short stacking energy: -116.758 Base-Backbone interact. energy: -0.067 local terms energy: -129.174843 where: bonds (distance) C4'-P energy: -22.531 bonds (distance) P-C4' energy: -27.496 flat angles C4'-P-C4' energy: -28.832 flat angles P-C4'-P energy: -17.310 tors. eta vs tors. theta energy: -33.006 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: 116 Temperature: 1.250000 Total energy: -321.569262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.569262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.122869 (E_RNA) where: Base-Base interactions energy: -207.910 where: short stacking energy: -92.656 Base-Backbone interact. energy: -0.107 local terms energy: -114.106022 where: bonds (distance) C4'-P energy: -25.302 bonds (distance) P-C4' energy: -22.389 flat angles C4'-P-C4' energy: -27.185 flat angles P-C4'-P energy: -11.965 tors. eta vs tors. theta energy: -27.266 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -290.574851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.574851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.652818 (E_RNA) where: Base-Base interactions energy: -185.807 where: short stacking energy: -81.377 Base-Backbone interact. energy: -0.185 local terms energy: -104.660501 where: bonds (distance) C4'-P energy: -21.061 bonds (distance) P-C4' energy: -21.111 flat angles C4'-P-C4' energy: -23.972 flat angles P-C4'-P energy: -19.287 tors. eta vs tors. theta energy: -19.229 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: 116 Temperature: 1.350000 Total energy: -278.738868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.738868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.809884 (E_RNA) where: Base-Base interactions energy: -181.090 where: short stacking energy: -79.764 Base-Backbone interact. energy: -0.098 local terms energy: -97.622079 where: bonds (distance) C4'-P energy: -27.181 bonds (distance) P-C4' energy: -15.719 flat angles C4'-P-C4' energy: -20.117 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -14.510 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -495.277062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.277062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.434284 (E_RNA) where: Base-Base interactions energy: -336.887 where: short stacking energy: -153.715 Base-Backbone interact. energy: 0.638 local terms energy: -159.184690 where: bonds (distance) C4'-P energy: -29.251 bonds (distance) P-C4' energy: -29.886 flat angles C4'-P-C4' energy: -29.165 flat angles P-C4'-P energy: -24.050 tors. eta vs tors. theta energy: -46.834 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -475.292666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.292666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.342076 (E_RNA) where: Base-Base interactions energy: -321.126 where: short stacking energy: -146.308 Base-Backbone interact. energy: -0.321 local terms energy: -153.894446 where: bonds (distance) C4'-P energy: -28.916 bonds (distance) P-C4' energy: -28.680 flat angles C4'-P-C4' energy: -33.228 flat angles P-C4'-P energy: -18.718 tors. eta vs tors. theta energy: -44.352 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: 8 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -475.627121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.627121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.655518 (E_RNA) where: Base-Base interactions energy: -322.386 where: short stacking energy: -145.428 Base-Backbone interact. energy: -0.221 local terms energy: -153.049036 where: bonds (distance) C4'-P energy: -25.339 bonds (distance) P-C4' energy: -25.997 flat angles C4'-P-C4' energy: -34.184 flat angles P-C4'-P energy: -23.266 tors. eta vs tors. theta energy: -44.263 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: 117 Temperature: 1.050000 Total energy: -432.295801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.295801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.614861 (E_RNA) where: Base-Base interactions energy: -291.342 where: short stacking energy: -141.802 Base-Backbone interact. energy: -0.466 local terms energy: -140.807076 where: bonds (distance) C4'-P energy: -27.176 bonds (distance) P-C4' energy: -28.353 flat angles C4'-P-C4' energy: -29.497 flat angles P-C4'-P energy: -19.202 tors. eta vs tors. theta energy: -36.579 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -469.252195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.252195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.388534 (E_RNA) where: Base-Base interactions energy: -321.237 where: short stacking energy: -154.539 Base-Backbone interact. energy: -1.102 local terms energy: -147.049688 where: bonds (distance) C4'-P energy: -25.600 bonds (distance) P-C4' energy: -21.443 flat angles C4'-P-C4' energy: -31.589 flat angles P-C4'-P energy: -22.782 tors. eta vs tors. theta energy: -45.635 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: 6 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -403.634912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.634912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.797230 (E_RNA) where: Base-Base interactions energy: -279.569 where: short stacking energy: -134.855 Base-Backbone interact. energy: -0.825 local terms energy: -123.403725 where: bonds (distance) C4'-P energy: -18.765 bonds (distance) P-C4' energy: -20.149 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -16.818 tors. eta vs tors. theta energy: -37.113 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: 10 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -371.780685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.780685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.847137 (E_RNA) where: Base-Base interactions energy: -261.609 where: short stacking energy: -117.632 Base-Backbone interact. energy: 0.750 local terms energy: -110.988361 where: bonds (distance) C4'-P energy: -11.138 bonds (distance) P-C4' energy: -22.781 flat angles C4'-P-C4' energy: -30.149 flat angles P-C4'-P energy: -16.295 tors. eta vs tors. theta energy: -30.625 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: 117 Temperature: 1.250000 Total energy: -293.617607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.617607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.640902 (E_RNA) where: Base-Base interactions energy: -192.634 where: short stacking energy: -83.428 Base-Backbone interact. energy: -0.199 local terms energy: -100.808469 where: bonds (distance) C4'-P energy: -21.829 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -24.050 flat angles P-C4'-P energy: -15.092 tors. eta vs tors. theta energy: -13.918 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -332.854177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.854177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.901685 (E_RNA) where: Base-Base interactions energy: -210.631 where: short stacking energy: -89.740 Base-Backbone interact. energy: -0.264 local terms energy: -122.007120 where: bonds (distance) C4'-P energy: -26.344 bonds (distance) P-C4' energy: -23.719 flat angles C4'-P-C4' energy: -28.280 flat angles P-C4'-P energy: -17.095 tors. eta vs tors. theta energy: -26.568 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: 9 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -276.893877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.893877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.195524 (E_RNA) where: Base-Base interactions energy: -178.130 where: short stacking energy: -83.566 Base-Backbone interact. energy: -0.392 local terms energy: -98.673220 where: bonds (distance) C4'-P energy: -17.838 bonds (distance) P-C4' energy: -22.981 flat angles C4'-P-C4' energy: -22.003 flat angles P-C4'-P energy: -17.277 tors. eta vs tors. theta energy: -18.574 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -497.299690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.299690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.299690 (E_RNA) where: Base-Base interactions energy: -338.208 where: short stacking energy: -153.762 Base-Backbone interact. energy: -0.024 local terms energy: -159.067524 where: bonds (distance) C4'-P energy: -29.836 bonds (distance) P-C4' energy: -28.500 flat angles C4'-P-C4' energy: -30.166 flat angles P-C4'-P energy: -24.823 tors. eta vs tors. theta energy: -45.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -476.791036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.791036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.791036 (E_RNA) where: Base-Base interactions energy: -331.868 where: short stacking energy: -146.489 Base-Backbone interact. energy: -0.512 local terms energy: -144.410833 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -21.169 flat angles C4'-P-C4' energy: -29.681 flat angles P-C4'-P energy: -24.771 tors. eta vs tors. theta energy: -46.497 Dist. restrs. and SS energy: 0.000 (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: 118 Temperature: 1.000000 Total energy: -483.615892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.615892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.643137 (E_RNA) where: Base-Base interactions energy: -333.990 where: short stacking energy: -153.037 Base-Backbone interact. energy: -0.033 local terms energy: -149.620435 where: bonds (distance) C4'-P energy: -28.466 bonds (distance) P-C4' energy: -20.224 flat angles C4'-P-C4' energy: -29.942 flat angles P-C4'-P energy: -25.417 tors. eta vs tors. theta energy: -45.571 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: 4 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -423.820283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.820283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.884617 (E_RNA) where: Base-Base interactions energy: -284.325 where: short stacking energy: -137.671 Base-Backbone interact. energy: -0.082 local terms energy: -139.478293 where: bonds (distance) C4'-P energy: -24.395 bonds (distance) P-C4' energy: -27.882 flat angles C4'-P-C4' energy: -26.174 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -39.390 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: 2 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -424.067753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.067753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.067753 (E_RNA) where: Base-Base interactions energy: -293.003 where: short stacking energy: -127.651 Base-Backbone interact. energy: -0.072 local terms energy: -130.992443 where: bonds (distance) C4'-P energy: -18.355 bonds (distance) P-C4' energy: -30.290 flat angles C4'-P-C4' energy: -24.029 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -35.732 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: 6, replica: 6 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -426.373041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.373041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.388059 (E_RNA) where: Base-Base interactions energy: -292.456 where: short stacking energy: -137.269 Base-Backbone interact. energy: -1.518 local terms energy: -132.414087 where: bonds (distance) C4'-P energy: -21.411 bonds (distance) P-C4' energy: -18.289 flat angles C4'-P-C4' energy: -30.860 flat angles P-C4'-P energy: -20.973 tors. eta vs tors. theta energy: -40.881 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: 1 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -311.707199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.707199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.836594 (E_RNA) where: Base-Base interactions energy: -191.911 where: short stacking energy: -95.931 Base-Backbone interact. energy: 0.708 local terms energy: -120.632841 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -23.471 flat angles C4'-P-C4' energy: -24.913 flat angles P-C4'-P energy: -20.815 tors. eta vs tors. theta energy: -25.042 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: 8, replica: 10 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -330.511714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.511714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.511714 (E_RNA) where: Base-Base interactions energy: -226.104 where: short stacking energy: -100.639 Base-Backbone interact. energy: -0.197 local terms energy: -104.211244 where: bonds (distance) C4'-P energy: -20.900 bonds (distance) P-C4' energy: -23.655 flat angles C4'-P-C4' energy: -19.315 flat angles P-C4'-P energy: -16.999 tors. eta vs tors. theta energy: -23.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -302.876775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.876775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.893726 (E_RNA) where: Base-Base interactions energy: -212.034 where: short stacking energy: -92.533 Base-Backbone interact. energy: 6.575 local terms energy: -97.434942 where: bonds (distance) C4'-P energy: -17.318 bonds (distance) P-C4' energy: -24.066 flat angles C4'-P-C4' energy: -22.177 flat angles P-C4'-P energy: -7.833 tors. eta vs tors. theta energy: -26.042 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: 7 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -310.771935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.771935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.777138 (E_RNA) where: Base-Base interactions energy: -209.992 where: short stacking energy: -89.882 Base-Backbone interact. energy: 1.327 local terms energy: -102.112122 where: bonds (distance) C4'-P energy: -17.410 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -23.913 flat angles P-C4'-P energy: -14.814 tors. eta vs tors. theta energy: -19.192 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: 3 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -490.728117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.728117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.852817 (E_RNA) where: Base-Base interactions energy: -334.821 where: short stacking energy: -157.381 Base-Backbone interact. energy: -0.005 local terms energy: -156.027688 where: bonds (distance) C4'-P energy: -27.399 bonds (distance) P-C4' energy: -30.169 flat angles C4'-P-C4' energy: -33.189 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: -43.629 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -481.169692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.169692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.231436 (E_RNA) where: Base-Base interactions energy: -330.757 where: short stacking energy: -150.221 Base-Backbone interact. energy: -0.534 local terms energy: -149.940812 where: bonds (distance) C4'-P energy: -22.672 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -29.923 flat angles P-C4'-P energy: -21.009 tors. eta vs tors. theta energy: -47.734 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: 119 Temperature: 1.000000 Total energy: -461.222528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.222528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.248851 (E_RNA) where: Base-Base interactions energy: -321.057 where: short stacking energy: -144.351 Base-Backbone interact. energy: -0.075 local terms energy: -140.116742 where: bonds (distance) C4'-P energy: -22.501 bonds (distance) P-C4' energy: -22.438 flat angles C4'-P-C4' energy: -33.709 flat angles P-C4'-P energy: -19.699 tors. eta vs tors. theta energy: -41.769 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: 2 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -421.939379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.939379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.104515 (E_RNA) where: Base-Base interactions energy: -284.929 where: short stacking energy: -126.675 Base-Backbone interact. energy: -0.102 local terms energy: -137.073928 where: bonds (distance) C4'-P energy: -29.012 bonds (distance) P-C4' energy: -29.138 flat angles C4'-P-C4' energy: -24.311 flat angles P-C4'-P energy: -20.607 tors. eta vs tors. theta energy: -34.007 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: 4 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -427.030317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.030317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.090087 (E_RNA) where: Base-Base interactions energy: -294.603 where: short stacking energy: -136.166 Base-Backbone interact. energy: 2.147 local terms energy: -134.633997 where: bonds (distance) C4'-P energy: -18.952 bonds (distance) P-C4' energy: -25.441 flat angles C4'-P-C4' energy: -26.915 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -42.260 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -396.453337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.453337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.453477 (E_RNA) where: Base-Base interactions energy: -265.475 where: short stacking energy: -115.892 Base-Backbone interact. energy: -0.450 local terms energy: -130.528974 where: bonds (distance) C4'-P energy: -27.723 bonds (distance) P-C4' energy: -26.718 flat angles C4'-P-C4' energy: -27.639 flat angles P-C4'-P energy: -17.500 tors. eta vs tors. theta energy: -30.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -300.890467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.890467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.906879 (E_RNA) where: Base-Base interactions energy: -200.344 where: short stacking energy: -86.542 Base-Backbone interact. energy: -1.346 local terms energy: -99.216528 where: bonds (distance) C4'-P energy: -15.519 bonds (distance) P-C4' energy: -25.514 flat angles C4'-P-C4' energy: -26.574 flat angles P-C4'-P energy: -20.055 tors. eta vs tors. theta energy: -11.555 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: 119 Temperature: 1.250000 Total energy: -288.828817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.828817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.967550 (E_RNA) where: Base-Base interactions energy: -184.908 where: short stacking energy: -92.206 Base-Backbone interact. energy: -0.198 local terms energy: -103.862294 where: bonds (distance) C4'-P energy: -22.395 bonds (distance) P-C4' energy: -24.807 flat angles C4'-P-C4' energy: -24.653 flat angles P-C4'-P energy: -9.069 tors. eta vs tors. theta energy: -22.939 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: 9, replica: 10 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -308.822268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.822268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.430074 (E_RNA) where: Base-Base interactions energy: -212.022 where: short stacking energy: -99.279 Base-Backbone interact. energy: 0.300 local terms energy: -97.707445 where: bonds (distance) C4'-P energy: -20.208 bonds (distance) P-C4' energy: -19.066 flat angles C4'-P-C4' energy: -18.489 flat angles P-C4'-P energy: -13.115 tors. eta vs tors. theta energy: -26.830 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -290.597869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.597869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.729508 (E_RNA) where: Base-Base interactions energy: -191.583 where: short stacking energy: -85.868 Base-Backbone interact. energy: -0.613 local terms energy: -98.533865 where: bonds (distance) C4'-P energy: -20.148 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -23.892 flat angles P-C4'-P energy: -17.717 tors. eta vs tors. theta energy: -14.110 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: 8 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -488.419761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.419761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.503029 (E_RNA) where: Base-Base interactions energy: -335.257 where: short stacking energy: -151.489 Base-Backbone interact. energy: -0.165 local terms energy: -153.081104 where: bonds (distance) C4'-P energy: -24.119 bonds (distance) P-C4' energy: -28.082 flat angles C4'-P-C4' energy: -32.215 flat angles P-C4'-P energy: -21.862 tors. eta vs tors. theta energy: -46.803 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: 2, replica: 3 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -479.654149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.654149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.654149 (E_RNA) where: Base-Base interactions energy: -327.163 where: short stacking energy: -150.589 Base-Backbone interact. energy: -0.304 local terms energy: -152.186440 where: bonds (distance) C4'-P energy: -29.342 bonds (distance) P-C4' energy: -24.840 flat angles C4'-P-C4' energy: -31.254 flat angles P-C4'-P energy: -18.513 tors. eta vs tors. theta energy: -48.237 Dist. restrs. and SS energy: 0.000 (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: 120 Temperature: 1.000000 Total energy: -475.455920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.455920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.455920 (E_RNA) where: Base-Base interactions energy: -331.178 where: short stacking energy: -152.775 Base-Backbone interact. energy: -0.044 local terms energy: -144.234361 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -24.203 flat angles C4'-P-C4' energy: -29.431 flat angles P-C4'-P energy: -19.651 tors. eta vs tors. theta energy: -44.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -432.401524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.401524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.419768 (E_RNA) where: Base-Base interactions energy: -299.353 where: short stacking energy: -131.818 Base-Backbone interact. energy: -0.208 local terms energy: -132.857975 where: bonds (distance) C4'-P energy: -25.077 bonds (distance) P-C4' energy: -27.105 flat angles C4'-P-C4' energy: -27.092 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: -34.144 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: 4 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -427.365359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.365359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.622783 (E_RNA) where: Base-Base interactions energy: -290.023 where: short stacking energy: -133.737 Base-Backbone interact. energy: -0.418 local terms energy: -137.181392 where: bonds (distance) C4'-P energy: -23.057 bonds (distance) P-C4' energy: -27.589 flat angles C4'-P-C4' energy: -29.180 flat angles P-C4'-P energy: -19.189 tors. eta vs tors. theta energy: -38.166 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -410.650021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.650021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.687182 (E_RNA) where: Base-Base interactions energy: -282.897 where: short stacking energy: -132.017 Base-Backbone interact. energy: 0.479 local terms energy: -128.269572 where: bonds (distance) C4'-P energy: -19.459 bonds (distance) P-C4' energy: -21.221 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -35.214 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -299.924341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.924341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.953224 (E_RNA) where: Base-Base interactions energy: -197.195 where: short stacking energy: -93.400 Base-Backbone interact. energy: -0.331 local terms energy: -102.427257 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -23.991 flat angles C4'-P-C4' energy: -26.769 flat angles P-C4'-P energy: -13.803 tors. eta vs tors. theta energy: -16.627 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: 120 Temperature: 1.250000 Total energy: -266.770455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.770455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.833501 (E_RNA) where: Base-Base interactions energy: -168.725 where: short stacking energy: -72.019 Base-Backbone interact. energy: -0.102 local terms energy: -98.006102 where: bonds (distance) C4'-P energy: -21.567 bonds (distance) P-C4' energy: -17.587 flat angles C4'-P-C4' energy: -28.093 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -8.078 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: 120 Temperature: 1.300000 Total energy: -292.521702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.521702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.531469 (E_RNA) where: Base-Base interactions energy: -190.588 where: short stacking energy: -85.273 Base-Backbone interact. energy: -0.317 local terms energy: -101.626683 where: bonds (distance) C4'-P energy: -21.240 bonds (distance) P-C4' energy: -23.751 flat angles C4'-P-C4' energy: -24.294 flat angles P-C4'-P energy: -18.475 tors. eta vs tors. theta energy: -13.868 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -282.284071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.284071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.553947 (E_RNA) where: Base-Base interactions energy: -186.628 where: short stacking energy: -85.049 Base-Backbone interact. energy: -0.365 local terms energy: -95.560978 where: bonds (distance) C4'-P energy: -17.819 bonds (distance) P-C4' energy: -21.438 flat angles C4'-P-C4' energy: -22.762 flat angles P-C4'-P energy: -17.576 tors. eta vs tors. theta energy: -15.967 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -486.863996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.863996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.946735 (E_RNA) where: Base-Base interactions energy: -337.419 where: short stacking energy: -159.687 Base-Backbone interact. energy: -0.256 local terms energy: -149.272182 where: bonds (distance) C4'-P energy: -22.028 bonds (distance) P-C4' energy: -29.341 flat angles C4'-P-C4' energy: -30.167 flat angles P-C4'-P energy: -21.376 tors. eta vs tors. theta energy: -46.362 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: 5 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -478.421478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.421478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.454211 (E_RNA) where: Base-Base interactions energy: -331.602 where: short stacking energy: -155.728 Base-Backbone interact. energy: -0.021 local terms energy: -146.831038 where: bonds (distance) C4'-P energy: -21.982 bonds (distance) P-C4' energy: -24.170 flat angles C4'-P-C4' energy: -33.545 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: -47.575 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: 3 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -483.243011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.243011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.302430 (E_RNA) where: Base-Base interactions energy: -329.132 where: short stacking energy: -148.383 Base-Backbone interact. energy: -0.580 local terms energy: -153.590773 where: bonds (distance) C4'-P energy: -29.975 bonds (distance) P-C4' energy: -29.673 flat angles C4'-P-C4' energy: -28.554 flat angles P-C4'-P energy: -19.571 tors. eta vs tors. theta energy: -45.817 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -463.079126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.079126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.212608 (E_RNA) where: Base-Base interactions energy: -321.255 where: short stacking energy: -141.858 Base-Backbone interact. energy: -0.018 local terms energy: -141.939032 where: bonds (distance) C4'-P energy: -26.451 bonds (distance) P-C4' energy: -23.221 flat angles C4'-P-C4' energy: -30.947 flat angles P-C4'-P energy: -16.724 tors. eta vs tors. theta energy: -44.596 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: 4 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -413.701859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.701859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.813268 (E_RNA) where: Base-Base interactions energy: -279.397 where: short stacking energy: -126.195 Base-Backbone interact. energy: -0.120 local terms energy: -134.295998 where: bonds (distance) C4'-P energy: -22.246 bonds (distance) P-C4' energy: -27.222 flat angles C4'-P-C4' energy: -29.166 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -34.658 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -449.221603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.221603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.281418 (E_RNA) where: Base-Base interactions energy: -307.235 where: short stacking energy: -137.802 Base-Backbone interact. energy: -0.022 local terms energy: -142.024593 where: bonds (distance) C4'-P energy: -23.507 bonds (distance) P-C4' energy: -25.756 flat angles C4'-P-C4' energy: -23.830 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: -46.360 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -287.568134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.568134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.804264 (E_RNA) where: Base-Base interactions energy: -180.039 where: short stacking energy: -78.201 Base-Backbone interact. energy: 0.183 local terms energy: -107.948538 where: bonds (distance) C4'-P energy: -26.896 bonds (distance) P-C4' energy: -31.654 flat angles C4'-P-C4' energy: -27.091 flat angles P-C4'-P energy: -11.026 tors. eta vs tors. theta energy: -11.282 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: 8, replica: 10 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -306.024182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.024182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.125619 (E_RNA) where: Base-Base interactions energy: -200.125 where: short stacking energy: -96.231 Base-Backbone interact. energy: -0.316 local terms energy: -105.685010 where: bonds (distance) C4'-P energy: -21.545 bonds (distance) P-C4' energy: -23.013 flat angles C4'-P-C4' energy: -27.143 flat angles P-C4'-P energy: -18.621 tors. eta vs tors. theta energy: -15.363 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: 9 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -270.611595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.611595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.772786 (E_RNA) where: Base-Base interactions energy: -161.846 where: short stacking energy: -71.334 Base-Backbone interact. energy: -1.024 local terms energy: -107.902954 where: bonds (distance) C4'-P energy: -25.020 bonds (distance) P-C4' energy: -28.175 flat angles C4'-P-C4' energy: -31.123 flat angles P-C4'-P energy: -13.112 tors. eta vs tors. theta energy: -10.474 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -293.254961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.254961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.309329 (E_RNA) where: Base-Base interactions energy: -185.409 where: short stacking energy: -82.779 Base-Backbone interact. energy: -0.674 local terms energy: -107.225825 where: bonds (distance) C4'-P energy: -21.834 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -25.130 flat angles P-C4'-P energy: -14.682 tors. eta vs tors. theta energy: -19.237 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: 5 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -496.869220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.869220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.944268 (E_RNA) where: Base-Base interactions energy: -343.907 where: short stacking energy: -157.325 Base-Backbone interact. energy: -0.066 local terms energy: -152.971125 where: bonds (distance) C4'-P energy: -24.639 bonds (distance) P-C4' energy: -30.294 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -21.536 tors. eta vs tors. theta energy: -46.994 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: 8 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -480.314291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.314291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.371873 (E_RNA) where: Base-Base interactions energy: -328.751 where: short stacking energy: -148.237 Base-Backbone interact. energy: -0.205 local terms energy: -151.415601 where: bonds (distance) C4'-P energy: -26.585 bonds (distance) P-C4' energy: -24.807 flat angles C4'-P-C4' energy: -29.496 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -46.765 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -478.748044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.748044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.764524 (E_RNA) where: Base-Base interactions energy: -331.247 where: short stacking energy: -150.688 Base-Backbone interact. energy: -0.714 local terms energy: -146.802872 where: bonds (distance) C4'-P energy: -24.871 bonds (distance) P-C4' energy: -22.325 flat angles C4'-P-C4' energy: -31.516 flat angles P-C4'-P energy: -24.299 tors. eta vs tors. theta energy: -43.791 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -473.245623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.245623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.355794 (E_RNA) where: Base-Base interactions energy: -321.386 where: short stacking energy: -143.349 Base-Backbone interact. energy: -0.556 local terms energy: -151.413764 where: bonds (distance) C4'-P energy: -27.190 bonds (distance) P-C4' energy: -27.816 flat angles C4'-P-C4' energy: -30.093 flat angles P-C4'-P energy: -21.922 tors. eta vs tors. theta energy: -44.394 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -460.723416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.723416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.723416 (E_RNA) where: Base-Base interactions energy: -315.931 where: short stacking energy: -144.633 Base-Backbone interact. energy: -0.095 local terms energy: -144.697412 where: bonds (distance) C4'-P energy: -23.977 bonds (distance) P-C4' energy: -32.021 flat angles C4'-P-C4' energy: -24.576 flat angles P-C4'-P energy: -23.028 tors. eta vs tors. theta energy: -41.095 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -426.901787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.901787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.399269 (E_RNA) where: Base-Base interactions energy: -292.058 where: short stacking energy: -127.735 Base-Backbone interact. energy: -0.582 local terms energy: -134.759798 where: bonds (distance) C4'-P energy: -29.180 bonds (distance) P-C4' energy: -16.738 flat angles C4'-P-C4' energy: -30.768 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: -38.229 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -282.795408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.795408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.960764 (E_RNA) where: Base-Base interactions energy: -181.830 where: short stacking energy: -88.186 Base-Backbone interact. energy: -0.034 local terms energy: -101.096145 where: bonds (distance) C4'-P energy: -27.904 bonds (distance) P-C4' energy: -25.537 flat angles C4'-P-C4' energy: -24.177 flat angles P-C4'-P energy: -14.044 tors. eta vs tors. theta energy: -9.434 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: 10 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -308.606000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.606000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.764906 (E_RNA) where: Base-Base interactions energy: -201.484 where: short stacking energy: -96.427 Base-Backbone interact. energy: 0.382 local terms energy: -107.662219 where: bonds (distance) C4'-P energy: -18.628 bonds (distance) P-C4' energy: -24.763 flat angles C4'-P-C4' energy: -24.347 flat angles P-C4'-P energy: -19.701 tors. eta vs tors. theta energy: -20.224 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: 7 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -282.982180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.982180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.995984 (E_RNA) where: Base-Base interactions energy: -189.935 where: short stacking energy: -86.883 Base-Backbone interact. energy: -0.557 local terms energy: -92.503293 where: bonds (distance) C4'-P energy: -22.569 bonds (distance) P-C4' energy: -17.616 flat angles C4'-P-C4' energy: -22.352 flat angles P-C4'-P energy: -17.903 tors. eta vs tors. theta energy: -12.065 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -266.983908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.983908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.033340 (E_RNA) where: Base-Base interactions energy: -173.051 where: short stacking energy: -75.542 Base-Backbone interact. energy: -0.034 local terms energy: -93.948321 where: bonds (distance) C4'-P energy: -23.285 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -28.036 flat angles P-C4'-P energy: -9.760 tors. eta vs tors. theta energy: -11.869 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: 5 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -496.408342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.408342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.543196 (E_RNA) where: Base-Base interactions energy: -342.337 where: short stacking energy: -162.150 Base-Backbone interact. energy: -0.306 local terms energy: -153.899730 where: bonds (distance) C4'-P energy: -26.729 bonds (distance) P-C4' energy: -26.920 flat angles C4'-P-C4' energy: -34.100 flat angles P-C4'-P energy: -20.875 tors. eta vs tors. theta energy: -45.276 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: 123 Temperature: 0.950000 Total energy: -489.278739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.278739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.641619 (E_RNA) where: Base-Base interactions energy: -332.175 where: short stacking energy: -155.860 Base-Backbone interact. energy: 0.482 local terms energy: -157.948267 where: bonds (distance) C4'-P energy: -27.472 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -32.353 flat angles P-C4'-P energy: -24.908 tors. eta vs tors. theta energy: -46.900 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -469.713539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.713539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.740581 (E_RNA) where: Base-Base interactions energy: -316.625 where: short stacking energy: -148.287 Base-Backbone interact. energy: -0.211 local terms energy: -152.905202 where: bonds (distance) C4'-P energy: -27.840 bonds (distance) P-C4' energy: -28.750 flat angles C4'-P-C4' energy: -28.140 flat angles P-C4'-P energy: -24.587 tors. eta vs tors. theta energy: -43.588 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -463.906339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.906339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.118851 (E_RNA) where: Base-Base interactions energy: -321.019 where: short stacking energy: -149.938 Base-Backbone interact. energy: -0.332 local terms energy: -142.767466 where: bonds (distance) C4'-P energy: -22.672 bonds (distance) P-C4' energy: -28.367 flat angles C4'-P-C4' energy: -31.463 flat angles P-C4'-P energy: -14.129 tors. eta vs tors. theta energy: -46.137 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: 6 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -454.464166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.464166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.631025 (E_RNA) where: Base-Base interactions energy: -306.481 where: short stacking energy: -140.660 Base-Backbone interact. energy: -0.230 local terms energy: -147.919493 where: bonds (distance) C4'-P energy: -27.718 bonds (distance) P-C4' energy: -29.236 flat angles C4'-P-C4' energy: -29.950 flat angles P-C4'-P energy: -23.582 tors. eta vs tors. theta energy: -37.433 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: 4 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -408.684528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.684528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.704608 (E_RNA) where: Base-Base interactions energy: -282.590 where: short stacking energy: -124.321 Base-Backbone interact. energy: -0.601 local terms energy: -125.513479 where: bonds (distance) C4'-P energy: -19.166 bonds (distance) P-C4' energy: -24.969 flat angles C4'-P-C4' energy: -26.709 flat angles P-C4'-P energy: -15.461 tors. eta vs tors. theta energy: -39.209 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -300.177307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.177307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.215341 (E_RNA) where: Base-Base interactions energy: -189.494 where: short stacking energy: -91.933 Base-Backbone interact. energy: -0.293 local terms energy: -110.428588 where: bonds (distance) C4'-P energy: -29.437 bonds (distance) P-C4' energy: -13.997 flat angles C4'-P-C4' energy: -24.293 flat angles P-C4'-P energy: -20.169 tors. eta vs tors. theta energy: -22.532 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: 10 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -306.113395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.113395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.159225 (E_RNA) where: Base-Base interactions energy: -200.455 where: short stacking energy: -92.540 Base-Backbone interact. energy: -0.866 local terms energy: -104.838150 where: bonds (distance) C4'-P energy: -22.552 bonds (distance) P-C4' energy: -29.514 flat angles C4'-P-C4' energy: -17.394 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -14.490 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: 7 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -277.180296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.180296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.190960 (E_RNA) where: Base-Base interactions energy: -168.687 where: short stacking energy: -86.663 Base-Backbone interact. energy: 0.916 local terms energy: -109.420438 where: bonds (distance) C4'-P energy: -18.905 bonds (distance) P-C4' energy: -27.958 flat angles C4'-P-C4' energy: -24.700 flat angles P-C4'-P energy: -17.692 tors. eta vs tors. theta energy: -20.166 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -269.893957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.893957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.209324 (E_RNA) where: Base-Base interactions energy: -170.200 where: short stacking energy: -69.491 Base-Backbone interact. energy: -0.532 local terms energy: -99.477335 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -29.329 flat angles C4'-P-C4' energy: -18.816 flat angles P-C4'-P energy: -15.434 tors. eta vs tors. theta energy: -11.283 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: 1, replica: 2 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -493.768231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.768231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.768231 (E_RNA) where: Base-Base interactions energy: -345.251 where: short stacking energy: -156.647 Base-Backbone interact. energy: -0.003 local terms energy: -148.513965 where: bonds (distance) C4'-P energy: -27.298 bonds (distance) P-C4' energy: -22.845 flat angles C4'-P-C4' energy: -31.746 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -43.368 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -482.930501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.930501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.993295 (E_RNA) where: Base-Base interactions energy: -341.971 where: short stacking energy: -161.651 Base-Backbone interact. energy: -0.134 local terms energy: -140.888250 where: bonds (distance) C4'-P energy: -27.359 bonds (distance) P-C4' energy: -24.962 flat angles C4'-P-C4' energy: -25.518 flat angles P-C4'-P energy: -18.816 tors. eta vs tors. theta energy: -44.234 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: 124 Temperature: 1.000000 Total energy: -478.464710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.464710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.566053 (E_RNA) where: Base-Base interactions energy: -322.693 where: short stacking energy: -148.701 Base-Backbone interact. energy: -0.786 local terms energy: -155.087060 where: bonds (distance) C4'-P energy: -28.729 bonds (distance) P-C4' energy: -29.374 flat angles C4'-P-C4' energy: -32.472 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -43.020 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: 8 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -463.414148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.414148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.505211 (E_RNA) where: Base-Base interactions energy: -317.595 where: short stacking energy: -142.119 Base-Backbone interact. energy: -0.364 local terms energy: -145.546845 where: bonds (distance) C4'-P energy: -25.632 bonds (distance) P-C4' energy: -23.449 flat angles C4'-P-C4' energy: -30.784 flat angles P-C4'-P energy: -22.483 tors. eta vs tors. theta energy: -43.199 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: 6 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -455.585591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.585591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.585591 (E_RNA) where: Base-Base interactions energy: -311.968 where: short stacking energy: -147.079 Base-Backbone interact. energy: -0.640 local terms energy: -142.977798 where: bonds (distance) C4'-P energy: -22.814 bonds (distance) P-C4' energy: -26.380 flat angles C4'-P-C4' energy: -32.837 flat angles P-C4'-P energy: -16.917 tors. eta vs tors. theta energy: -44.030 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -407.856535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.856535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.098002 (E_RNA) where: Base-Base interactions energy: -273.642 where: short stacking energy: -127.178 Base-Backbone interact. energy: -0.000 local terms energy: -134.455975 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -27.660 flat angles C4'-P-C4' energy: -26.241 flat angles P-C4'-P energy: -18.034 tors. eta vs tors. theta energy: -37.892 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: 10 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -341.712199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.712199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.895020 (E_RNA) where: Base-Base interactions energy: -236.398 where: short stacking energy: -108.979 Base-Backbone interact. energy: -0.320 local terms energy: -105.176034 where: bonds (distance) C4'-P energy: -24.987 bonds (distance) P-C4' energy: -15.862 flat angles C4'-P-C4' energy: -21.334 flat angles P-C4'-P energy: -16.217 tors. eta vs tors. theta energy: -26.777 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -290.036696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.036696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.238693 (E_RNA) where: Base-Base interactions energy: -189.424 where: short stacking energy: -86.912 Base-Backbone interact. energy: -0.312 local terms energy: -100.502558 where: bonds (distance) C4'-P energy: -20.214 bonds (distance) P-C4' energy: -25.336 flat angles C4'-P-C4' energy: -24.356 flat angles P-C4'-P energy: -19.412 tors. eta vs tors. theta energy: -11.185 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: 9 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -291.320416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.320416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.543598 (E_RNA) where: Base-Base interactions energy: -187.323 where: short stacking energy: -83.660 Base-Backbone interact. energy: 0.663 local terms energy: -104.883161 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -25.170 flat angles C4'-P-C4' energy: -23.819 flat angles P-C4'-P energy: -16.322 tors. eta vs tors. theta energy: -14.125 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -266.167000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.167000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.204919 (E_RNA) where: Base-Base interactions energy: -172.603 where: short stacking energy: -73.434 Base-Backbone interact. energy: -0.387 local terms energy: -93.214706 where: bonds (distance) C4'-P energy: -21.314 bonds (distance) P-C4' energy: -26.033 flat angles C4'-P-C4' energy: -16.850 flat angles P-C4'-P energy: -15.623 tors. eta vs tors. theta energy: -13.395 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -494.816979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.816979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.087397 (E_RNA) where: Base-Base interactions energy: -342.270 where: short stacking energy: -164.898 Base-Backbone interact. energy: -0.189 local terms energy: -152.629187 where: bonds (distance) C4'-P energy: -22.601 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -47.206 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: 2, replica: 5 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -480.685336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.685336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.774710 (E_RNA) where: Base-Base interactions energy: -331.774 where: short stacking energy: -155.720 Base-Backbone interact. energy: -0.002 local terms energy: -148.999123 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -24.443 flat angles C4'-P-C4' energy: -31.108 flat angles P-C4'-P energy: -23.069 tors. eta vs tors. theta energy: -47.034 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: 125 Temperature: 1.000000 Total energy: -478.394631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.394631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.582522 (E_RNA) where: Base-Base interactions energy: -324.036 where: short stacking energy: -151.099 Base-Backbone interact. energy: -0.050 local terms energy: -154.496719 where: bonds (distance) C4'-P energy: -31.723 bonds (distance) P-C4' energy: -31.254 flat angles C4'-P-C4' energy: -27.601 flat angles P-C4'-P energy: -17.263 tors. eta vs tors. theta energy: -46.656 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: 8 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -457.629259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.629259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.824120 (E_RNA) where: Base-Base interactions energy: -309.586 where: short stacking energy: -146.371 Base-Backbone interact. energy: -0.625 local terms energy: -147.613459 where: bonds (distance) C4'-P energy: -28.576 bonds (distance) P-C4' energy: -25.640 flat angles C4'-P-C4' energy: -28.981 flat angles P-C4'-P energy: -20.265 tors. eta vs tors. theta energy: -44.152 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -433.344040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.344040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.397763 (E_RNA) where: Base-Base interactions energy: -294.310 where: short stacking energy: -150.319 Base-Backbone interact. energy: -0.778 local terms energy: -138.309562 where: bonds (distance) C4'-P energy: -19.943 bonds (distance) P-C4' energy: -29.220 flat angles C4'-P-C4' energy: -25.189 flat angles P-C4'-P energy: -21.041 tors. eta vs tors. theta energy: -42.916 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: 4 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -399.914968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.914968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.063358 (E_RNA) where: Base-Base interactions energy: -273.646 where: short stacking energy: -117.235 Base-Backbone interact. energy: -0.503 local terms energy: -125.914234 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -24.334 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -28.104 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: 10 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -352.515664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.515664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.532861 (E_RNA) where: Base-Base interactions energy: -233.724 where: short stacking energy: -111.633 Base-Backbone interact. energy: -0.109 local terms energy: -118.700436 where: bonds (distance) C4'-P energy: -22.621 bonds (distance) P-C4' energy: -18.160 flat angles C4'-P-C4' energy: -27.548 flat angles P-C4'-P energy: -19.284 tors. eta vs tors. theta energy: -31.088 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: 1 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -309.353073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.353073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.390670 (E_RNA) where: Base-Base interactions energy: -196.241 where: short stacking energy: -97.116 Base-Backbone interact. energy: -1.075 local terms energy: -112.074555 where: bonds (distance) C4'-P energy: -27.947 bonds (distance) P-C4' energy: -20.442 flat angles C4'-P-C4' energy: -23.776 flat angles P-C4'-P energy: -19.520 tors. eta vs tors. theta energy: -20.390 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: 9 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -292.878513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.878513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.228424 (E_RNA) where: Base-Base interactions energy: -193.617 where: short stacking energy: -103.710 Base-Backbone interact. energy: -0.342 local terms energy: -99.269739 where: bonds (distance) C4'-P energy: -18.713 bonds (distance) P-C4' energy: -16.130 flat angles C4'-P-C4' energy: -24.529 flat angles P-C4'-P energy: -12.130 tors. eta vs tors. theta energy: -27.768 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: 7 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -273.687112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.687112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.773965 (E_RNA) where: Base-Base interactions energy: -171.691 where: short stacking energy: -78.042 Base-Backbone interact. energy: 0.499 local terms energy: -102.582674 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -24.424 flat angles C4'-P-C4' energy: -25.191 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -4.405 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: 5 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -488.367896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.367896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.411151 (E_RNA) where: Base-Base interactions energy: -337.393 where: short stacking energy: -155.234 Base-Backbone interact. energy: -0.307 local terms energy: -150.710712 where: bonds (distance) C4'-P energy: -24.042 bonds (distance) P-C4' energy: -27.822 flat angles C4'-P-C4' energy: -34.509 flat angles P-C4'-P energy: -16.809 tors. eta vs tors. theta energy: -47.529 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: 2 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -485.872091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.872091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.872091 (E_RNA) where: Base-Base interactions energy: -336.295 where: short stacking energy: -152.482 Base-Backbone interact. energy: -0.018 local terms energy: -149.559610 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -28.808 flat angles C4'-P-C4' energy: -28.589 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -45.341 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: 3, replica: 3 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -475.948302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.948302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.022069 (E_RNA) where: Base-Base interactions energy: -319.997 where: short stacking energy: -138.943 Base-Backbone interact. energy: -0.910 local terms energy: -155.114913 where: bonds (distance) C4'-P energy: -25.447 bonds (distance) P-C4' energy: -30.711 flat angles C4'-P-C4' energy: -31.187 flat angles P-C4'-P energy: -20.760 tors. eta vs tors. theta energy: -47.010 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: 126 Temperature: 1.050000 Total energy: -454.000835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.000835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.185653 (E_RNA) where: Base-Base interactions energy: -317.046 where: short stacking energy: -143.188 Base-Backbone interact. energy: -0.282 local terms energy: -136.857594 where: bonds (distance) C4'-P energy: -20.734 bonds (distance) P-C4' energy: -25.140 flat angles C4'-P-C4' energy: -28.611 flat angles P-C4'-P energy: -17.722 tors. eta vs tors. theta energy: -44.651 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -442.038014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.038014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.085378 (E_RNA) where: Base-Base interactions energy: -295.849 where: short stacking energy: -148.124 Base-Backbone interact. energy: -0.121 local terms energy: -146.115558 where: bonds (distance) C4'-P energy: -24.315 bonds (distance) P-C4' energy: -29.074 flat angles C4'-P-C4' energy: -27.739 flat angles P-C4'-P energy: -20.663 tors. eta vs tors. theta energy: -44.324 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: 4 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -389.227430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.227430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.434790 (E_RNA) where: Base-Base interactions energy: -260.158 where: short stacking energy: -115.035 Base-Backbone interact. energy: -0.434 local terms energy: -128.842441 where: bonds (distance) C4'-P energy: -26.921 bonds (distance) P-C4' energy: -26.621 flat angles C4'-P-C4' energy: -24.552 flat angles P-C4'-P energy: -19.180 tors. eta vs tors. theta energy: -31.569 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: 1 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -305.726908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.726908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.799224 (E_RNA) where: Base-Base interactions energy: -195.176 where: short stacking energy: -101.779 Base-Backbone interact. energy: -0.246 local terms energy: -110.377673 where: bonds (distance) C4'-P energy: -17.818 bonds (distance) P-C4' energy: -23.963 flat angles C4'-P-C4' energy: -24.505 flat angles P-C4'-P energy: -17.704 tors. eta vs tors. theta energy: -26.387 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: 10 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -331.562304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.562304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.638221 (E_RNA) where: Base-Base interactions energy: -217.258 where: short stacking energy: -98.894 Base-Backbone interact. energy: -0.549 local terms energy: -113.830730 where: bonds (distance) C4'-P energy: -17.990 bonds (distance) P-C4' energy: -22.844 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -17.643 tors. eta vs tors. theta energy: -23.422 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -290.078041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.078041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.159810 (E_RNA) where: Base-Base interactions energy: -187.163 where: short stacking energy: -92.408 Base-Backbone interact. energy: -0.296 local terms energy: -102.699940 where: bonds (distance) C4'-P energy: -21.731 bonds (distance) P-C4' energy: -20.923 flat angles C4'-P-C4' energy: -31.254 flat angles P-C4'-P energy: -10.201 tors. eta vs tors. theta energy: -18.591 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: 7 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -263.290918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.290918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.712268 (E_RNA) where: Base-Base interactions energy: -161.315 where: short stacking energy: -75.383 Base-Backbone interact. energy: -0.146 local terms energy: -102.251166 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -21.285 flat angles C4'-P-C4' energy: -21.218 flat angles P-C4'-P energy: -18.021 tors. eta vs tors. theta energy: -17.691 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -487.884391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.884391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.044233 (E_RNA) where: Base-Base interactions energy: -337.937 where: short stacking energy: -157.100 Base-Backbone interact. energy: -0.144 local terms energy: -149.962864 where: bonds (distance) C4'-P energy: -30.252 bonds (distance) P-C4' energy: -25.629 flat angles C4'-P-C4' energy: -29.838 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -44.061 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -484.907395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.907395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.127550 (E_RNA) where: Base-Base interactions energy: -332.124 where: short stacking energy: -153.139 Base-Backbone interact. energy: -0.614 local terms energy: -152.389264 where: bonds (distance) C4'-P energy: -31.562 bonds (distance) P-C4' energy: -24.565 flat angles C4'-P-C4' energy: -29.595 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -45.351 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -475.583258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.583258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.611441 (E_RNA) where: Base-Base interactions energy: -331.137 where: short stacking energy: -147.824 Base-Backbone interact. energy: -0.057 local terms energy: -144.417848 where: bonds (distance) C4'-P energy: -25.453 bonds (distance) P-C4' energy: -19.324 flat angles C4'-P-C4' energy: -30.749 flat angles P-C4'-P energy: -24.893 tors. eta vs tors. theta energy: -43.999 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: 8 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -471.170702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.170702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.341349 (E_RNA) where: Base-Base interactions energy: -331.297 where: short stacking energy: -151.969 Base-Backbone interact. energy: -0.068 local terms energy: -139.976204 where: bonds (distance) C4'-P energy: -21.032 bonds (distance) P-C4' energy: -23.854 flat angles C4'-P-C4' energy: -30.270 flat angles P-C4'-P energy: -22.139 tors. eta vs tors. theta energy: -42.682 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: 6 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -449.696964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.696964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.770660 (E_RNA) where: Base-Base interactions energy: -308.388 where: short stacking energy: -143.171 Base-Backbone interact. energy: -0.006 local terms energy: -141.376895 where: bonds (distance) C4'-P energy: -25.189 bonds (distance) P-C4' energy: -21.489 flat angles C4'-P-C4' energy: -32.142 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -41.685 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: 6, replica: 4 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -409.809498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.809498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.809498 (E_RNA) where: Base-Base interactions energy: -275.851 where: short stacking energy: -115.201 Base-Backbone interact. energy: 0.620 local terms energy: -134.578981 where: bonds (distance) C4'-P energy: -25.165 bonds (distance) P-C4' energy: -32.615 flat angles C4'-P-C4' energy: -26.458 flat angles P-C4'-P energy: -20.769 tors. eta vs tors. theta energy: -29.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -333.637172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.637172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.652291 (E_RNA) where: Base-Base interactions energy: -221.139 where: short stacking energy: -94.288 Base-Backbone interact. energy: -0.229 local terms energy: -112.284321 where: bonds (distance) C4'-P energy: -17.676 bonds (distance) P-C4' energy: -24.756 flat angles C4'-P-C4' energy: -24.741 flat angles P-C4'-P energy: -19.734 tors. eta vs tors. theta energy: -25.378 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -349.329900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.329900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.502119 (E_RNA) where: Base-Base interactions energy: -226.766 where: short stacking energy: -105.996 Base-Backbone interact. energy: -0.896 local terms energy: -121.840497 where: bonds (distance) C4'-P energy: -28.448 bonds (distance) P-C4' energy: -25.099 flat angles C4'-P-C4' energy: -26.577 flat angles P-C4'-P energy: -15.000 tors. eta vs tors. theta energy: -26.716 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -280.739943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.739943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.856556 (E_RNA) where: Base-Base interactions energy: -177.578 where: short stacking energy: -75.925 Base-Backbone interact. energy: -1.217 local terms energy: -102.061747 where: bonds (distance) C4'-P energy: -23.087 bonds (distance) P-C4' energy: -26.841 flat angles C4'-P-C4' energy: -25.617 flat angles P-C4'-P energy: -16.891 tors. eta vs tors. theta energy: -9.626 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -310.339080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.339080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.450308 (E_RNA) where: Base-Base interactions energy: -212.630 where: short stacking energy: -98.493 Base-Backbone interact. energy: -0.730 local terms energy: -97.090570 where: bonds (distance) C4'-P energy: -20.354 bonds (distance) P-C4' energy: -11.872 flat angles C4'-P-C4' energy: -24.562 flat angles P-C4'-P energy: -17.586 tors. eta vs tors. theta energy: -22.717 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: 3 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -488.438368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.438368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.501750 (E_RNA) where: Base-Base interactions energy: -332.698 where: short stacking energy: -154.560 Base-Backbone interact. energy: -0.587 local terms energy: -155.216243 where: bonds (distance) C4'-P energy: -30.850 bonds (distance) P-C4' energy: -28.090 flat angles C4'-P-C4' energy: -31.422 flat angles P-C4'-P energy: -19.673 tors. eta vs tors. theta energy: -45.181 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -488.562796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.562796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.588987 (E_RNA) where: Base-Base interactions energy: -328.223 where: short stacking energy: -151.600 Base-Backbone interact. energy: -0.008 local terms energy: -160.357607 where: bonds (distance) C4'-P energy: -29.009 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -31.805 flat angles P-C4'-P energy: -26.631 tors. eta vs tors. theta energy: -46.509 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -481.418856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.418856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.479636 (E_RNA) where: Base-Base interactions energy: -332.123 where: short stacking energy: -150.691 Base-Backbone interact. energy: -0.178 local terms energy: -149.178613 where: bonds (distance) C4'-P energy: -20.559 bonds (distance) P-C4' energy: -29.210 flat angles C4'-P-C4' energy: -27.956 flat angles P-C4'-P energy: -26.678 tors. eta vs tors. theta energy: -44.775 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -466.406511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.406511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.557156 (E_RNA) where: Base-Base interactions energy: -318.942 where: short stacking energy: -148.017 Base-Backbone interact. energy: -0.776 local terms energy: -146.838648 where: bonds (distance) C4'-P energy: -24.866 bonds (distance) P-C4' energy: -24.587 flat angles C4'-P-C4' energy: -32.822 flat angles P-C4'-P energy: -23.246 tors. eta vs tors. theta energy: -41.319 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -449.714001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.714001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.937530 (E_RNA) where: Base-Base interactions energy: -303.048 where: short stacking energy: -134.528 Base-Backbone interact. energy: -0.108 local terms energy: -146.781584 where: bonds (distance) C4'-P energy: -24.494 bonds (distance) P-C4' energy: -26.499 flat angles C4'-P-C4' energy: -33.705 flat angles P-C4'-P energy: -24.482 tors. eta vs tors. theta energy: -37.602 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: 4 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -424.282021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.282021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.365763 (E_RNA) where: Base-Base interactions energy: -298.554 where: short stacking energy: -143.141 Base-Backbone interact. energy: -0.356 local terms energy: -125.456007 where: bonds (distance) C4'-P energy: -20.282 bonds (distance) P-C4' energy: -20.094 flat angles C4'-P-C4' energy: -23.774 flat angles P-C4'-P energy: -17.667 tors. eta vs tors. theta energy: -43.638 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: 128 Temperature: 1.200000 Total energy: -363.592182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.592182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.723284 (E_RNA) where: Base-Base interactions energy: -247.572 where: short stacking energy: -107.207 Base-Backbone interact. energy: -0.304 local terms energy: -115.846712 where: bonds (distance) C4'-P energy: -22.180 bonds (distance) P-C4' energy: -22.449 flat angles C4'-P-C4' energy: -24.701 flat angles P-C4'-P energy: -17.187 tors. eta vs tors. theta energy: -29.329 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -320.031631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.031631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.113401 (E_RNA) where: Base-Base interactions energy: -216.521 where: short stacking energy: -103.660 Base-Backbone interact. energy: 0.103 local terms energy: -103.695143 where: bonds (distance) C4'-P energy: -15.429 bonds (distance) P-C4' energy: -29.430 flat angles C4'-P-C4' energy: -20.042 flat angles P-C4'-P energy: -15.805 tors. eta vs tors. theta energy: -22.990 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: 7 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -336.199049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.199049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.200448 (E_RNA) where: Base-Base interactions energy: -231.341 where: short stacking energy: -103.511 Base-Backbone interact. energy: -0.950 local terms energy: -103.909604 where: bonds (distance) C4'-P energy: -13.810 bonds (distance) P-C4' energy: -18.768 flat angles C4'-P-C4' energy: -28.094 flat angles P-C4'-P energy: -18.454 tors. eta vs tors. theta energy: -24.784 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -302.988461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.988461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.133061 (E_RNA) where: Base-Base interactions energy: -189.218 where: short stacking energy: -83.679 Base-Backbone interact. energy: 0.889 local terms energy: -114.803355 where: bonds (distance) C4'-P energy: -29.508 bonds (distance) P-C4' energy: -26.631 flat angles C4'-P-C4' energy: -28.475 flat angles P-C4'-P energy: -12.448 tors. eta vs tors. theta energy: -17.741 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -490.812815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.812815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.880087 (E_RNA) where: Base-Base interactions energy: -335.945 where: short stacking energy: -154.316 Base-Backbone interact. energy: -0.629 local terms energy: -154.306529 where: bonds (distance) C4'-P energy: -27.305 bonds (distance) P-C4' energy: -28.289 flat angles C4'-P-C4' energy: -29.102 flat angles P-C4'-P energy: -24.548 tors. eta vs tors. theta energy: -45.062 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: 5 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -484.967491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.967491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.016378 (E_RNA) where: Base-Base interactions energy: -334.729 where: short stacking energy: -157.354 Base-Backbone interact. energy: -0.101 local terms energy: -150.187003 where: bonds (distance) C4'-P energy: -26.454 bonds (distance) P-C4' energy: -29.058 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -15.600 tors. eta vs tors. theta energy: -46.862 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: 8 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -460.705479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.705479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.727714 (E_RNA) where: Base-Base interactions energy: -313.014 where: short stacking energy: -142.048 Base-Backbone interact. energy: -0.031 local terms energy: -147.682928 where: bonds (distance) C4'-P energy: -30.542 bonds (distance) P-C4' energy: -21.445 flat angles C4'-P-C4' energy: -33.960 flat angles P-C4'-P energy: -18.029 tors. eta vs tors. theta energy: -43.707 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -475.905443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.905443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.078565 (E_RNA) where: Base-Base interactions energy: -329.932 where: short stacking energy: -162.345 Base-Backbone interact. energy: -0.347 local terms energy: -145.799218 where: bonds (distance) C4'-P energy: -22.562 bonds (distance) P-C4' energy: -24.008 flat angles C4'-P-C4' energy: -30.109 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: -48.339 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: 129 Temperature: 1.100000 Total energy: -448.145638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.145638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.343461 (E_RNA) where: Base-Base interactions energy: -297.189 where: short stacking energy: -139.951 Base-Backbone interact. energy: -0.737 local terms energy: -150.417829 where: bonds (distance) C4'-P energy: -23.840 bonds (distance) P-C4' energy: -32.345 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -23.315 tors. eta vs tors. theta energy: -40.517 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: 4 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -449.049631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.049631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.073071 (E_RNA) where: Base-Base interactions energy: -309.732 where: short stacking energy: -143.118 Base-Backbone interact. energy: -0.001 local terms energy: -139.340491 where: bonds (distance) C4'-P energy: -19.607 bonds (distance) P-C4' energy: -31.006 flat angles C4'-P-C4' energy: -26.491 flat angles P-C4'-P energy: -18.247 tors. eta vs tors. theta energy: -43.990 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: 129 Temperature: 1.200000 Total energy: -379.866501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.866501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.117320 (E_RNA) where: Base-Base interactions energy: -244.951 where: short stacking energy: -111.718 Base-Backbone interact. energy: -1.056 local terms energy: -134.110191 where: bonds (distance) C4'-P energy: -22.739 bonds (distance) P-C4' energy: -29.018 flat angles C4'-P-C4' energy: -28.002 flat angles P-C4'-P energy: -18.647 tors. eta vs tors. theta energy: -35.704 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -307.046561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.046561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.152583 (E_RNA) where: Base-Base interactions energy: -192.980 where: short stacking energy: -90.651 Base-Backbone interact. energy: -0.312 local terms energy: -113.860861 where: bonds (distance) C4'-P energy: -20.358 bonds (distance) P-C4' energy: -29.859 flat angles C4'-P-C4' energy: -18.935 flat angles P-C4'-P energy: -20.829 tors. eta vs tors. theta energy: -23.880 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: 1 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -320.296272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.296272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.363395 (E_RNA) where: Base-Base interactions energy: -203.432 where: short stacking energy: -87.077 Base-Backbone interact. energy: -0.144 local terms energy: -116.786854 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -21.866 flat angles C4'-P-C4' energy: -24.024 flat angles P-C4'-P energy: -19.795 tors. eta vs tors. theta energy: -25.054 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: 9 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -307.600714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.600714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.625461 (E_RNA) where: Base-Base interactions energy: -211.131 where: short stacking energy: -98.476 Base-Backbone interact. energy: -0.146 local terms energy: -96.348521 where: bonds (distance) C4'-P energy: -22.045 bonds (distance) P-C4' energy: -22.300 flat angles C4'-P-C4' energy: -17.572 flat angles P-C4'-P energy: -12.085 tors. eta vs tors. theta energy: -22.347 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: 3 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -490.556498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.556498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.556498 (E_RNA) where: Base-Base interactions energy: -334.245 where: short stacking energy: -154.970 Base-Backbone interact. energy: -0.892 local terms energy: -155.419211 where: bonds (distance) C4'-P energy: -27.752 bonds (distance) P-C4' energy: -27.462 flat angles C4'-P-C4' energy: -32.578 flat angles P-C4'-P energy: -22.292 tors. eta vs tors. theta energy: -45.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -475.772816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.772816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.009730 (E_RNA) where: Base-Base interactions energy: -331.351 where: short stacking energy: -152.066 Base-Backbone interact. energy: -0.018 local terms energy: -144.640693 where: bonds (distance) C4'-P energy: -26.552 bonds (distance) P-C4' energy: -24.183 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -20.190 tors. eta vs tors. theta energy: -43.663 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -473.772712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.772712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.780659 (E_RNA) where: Base-Base interactions energy: -332.828 where: short stacking energy: -153.409 Base-Backbone interact. energy: -0.037 local terms energy: -140.915034 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -20.767 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -23.729 tors. eta vs tors. theta energy: -42.701 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: 4, replica: 6 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -464.412740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.412740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.412740 (E_RNA) where: Base-Base interactions energy: -322.976 where: short stacking energy: -144.022 Base-Backbone interact. energy: 0.232 local terms energy: -141.669157 where: bonds (distance) C4'-P energy: -15.842 bonds (distance) P-C4' energy: -26.916 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -43.698 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: 5, replica: 4 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -467.428725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.428725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.482480 (E_RNA) where: Base-Base interactions energy: -322.474 where: short stacking energy: -156.647 Base-Backbone interact. energy: -0.301 local terms energy: -144.707882 where: bonds (distance) C4'-P energy: -23.802 bonds (distance) P-C4' energy: -24.832 flat angles C4'-P-C4' energy: -31.186 flat angles P-C4'-P energy: -18.363 tors. eta vs tors. theta energy: -46.525 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: 2 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -447.146719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.146719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.337761 (E_RNA) where: Base-Base interactions energy: -293.232 where: short stacking energy: -130.811 Base-Backbone interact. energy: -0.224 local terms energy: -153.881366 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -34.478 flat angles C4'-P-C4' energy: -33.182 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -39.427 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -405.956611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.956611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.082261 (E_RNA) where: Base-Base interactions energy: -283.818 where: short stacking energy: -129.034 Base-Backbone interact. energy: -0.262 local terms energy: -122.002229 where: bonds (distance) C4'-P energy: -21.762 bonds (distance) P-C4' energy: -22.301 flat angles C4'-P-C4' energy: -25.311 flat angles P-C4'-P energy: -17.784 tors. eta vs tors. theta energy: -34.845 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -319.862011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.862011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.972510 (E_RNA) where: Base-Base interactions energy: -199.124 where: short stacking energy: -87.915 Base-Backbone interact. energy: -0.934 local terms energy: -119.914624 where: bonds (distance) C4'-P energy: -27.884 bonds (distance) P-C4' energy: -27.316 flat angles C4'-P-C4' energy: -27.195 flat angles P-C4'-P energy: -12.398 tors. eta vs tors. theta energy: -25.122 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -327.319541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.319541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.452470 (E_RNA) where: Base-Base interactions energy: -221.407 where: short stacking energy: -95.189 Base-Backbone interact. energy: -0.686 local terms energy: -105.358739 where: bonds (distance) C4'-P energy: -21.755 bonds (distance) P-C4' energy: -27.007 flat angles C4'-P-C4' energy: -21.675 flat angles P-C4'-P energy: -18.614 tors. eta vs tors. theta energy: -16.308 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -272.099154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.099154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.126287 (E_RNA) where: Base-Base interactions energy: -170.498 where: short stacking energy: -78.863 Base-Backbone interact. energy: -0.324 local terms energy: -101.303987 where: bonds (distance) C4'-P energy: -22.354 bonds (distance) P-C4' energy: -25.501 flat angles C4'-P-C4' energy: -25.579 flat angles P-C4'-P energy: -16.452 tors. eta vs tors. theta energy: -11.418 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: 3 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -500.876780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.876780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.915534 (E_RNA) where: Base-Base interactions energy: -339.698 where: short stacking energy: -149.796 Base-Backbone interact. energy: -0.344 local terms energy: -160.873564 where: bonds (distance) C4'-P energy: -32.131 bonds (distance) P-C4' energy: -32.392 flat angles C4'-P-C4' energy: -28.476 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -47.288 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -485.848651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.848651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.017260 (E_RNA) where: Base-Base interactions energy: -341.940 where: short stacking energy: -154.045 Base-Backbone interact. energy: -0.040 local terms energy: -144.036659 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -23.961 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -19.297 tors. eta vs tors. theta energy: -46.661 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: 131 Temperature: 1.000000 Total energy: -484.906279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.906279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.018792 (E_RNA) where: Base-Base interactions energy: -334.885 where: short stacking energy: -148.497 Base-Backbone interact. energy: -0.088 local terms energy: -150.045622 where: bonds (distance) C4'-P energy: -24.340 bonds (distance) P-C4' energy: -28.170 flat angles C4'-P-C4' energy: -31.061 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: -44.450 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -443.076195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.076195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.216015 (E_RNA) where: Base-Base interactions energy: -298.960 where: short stacking energy: -137.111 Base-Backbone interact. energy: -0.040 local terms energy: -144.215631 where: bonds (distance) C4'-P energy: -29.413 bonds (distance) P-C4' energy: -27.525 flat angles C4'-P-C4' energy: -28.080 flat angles P-C4'-P energy: -18.069 tors. eta vs tors. theta energy: -41.128 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: 4 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -421.855457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.855457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.866321 (E_RNA) where: Base-Base interactions energy: -279.794 where: short stacking energy: -135.407 Base-Backbone interact. energy: -0.086 local terms energy: -141.986637 where: bonds (distance) C4'-P energy: -27.665 bonds (distance) P-C4' energy: -22.193 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -38.092 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -442.356073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.356073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.583742 (E_RNA) where: Base-Base interactions energy: -311.148 where: short stacking energy: -138.686 Base-Backbone interact. energy: -0.218 local terms energy: -131.217158 where: bonds (distance) C4'-P energy: -21.881 bonds (distance) P-C4' energy: -20.253 flat angles C4'-P-C4' energy: -30.846 flat angles P-C4'-P energy: -13.694 tors. eta vs tors. theta energy: -44.543 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: 7, replica: 10 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -390.446809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.446809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.446809 (E_RNA) where: Base-Base interactions energy: -262.779 where: short stacking energy: -121.443 Base-Backbone interact. energy: -0.004 local terms energy: -127.663473 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -29.163 flat angles C4'-P-C4' energy: -19.710 flat angles P-C4'-P energy: -18.854 tors. eta vs tors. theta energy: -36.438 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: 8, replica: 1 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -317.618129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.618129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.904256 (E_RNA) where: Base-Base interactions energy: -219.738 where: short stacking energy: -91.685 Base-Backbone interact. energy: -2.091 local terms energy: -96.075886 where: bonds (distance) C4'-P energy: -26.374 bonds (distance) P-C4' energy: -24.858 flat angles C4'-P-C4' energy: -13.179 flat angles P-C4'-P energy: -15.969 tors. eta vs tors. theta energy: -15.696 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: 7 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -337.224464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.224464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.231590 (E_RNA) where: Base-Base interactions energy: -231.775 where: short stacking energy: -104.545 Base-Backbone interact. energy: -0.066 local terms energy: -105.390461 where: bonds (distance) C4'-P energy: -15.229 bonds (distance) P-C4' energy: -18.606 flat angles C4'-P-C4' energy: -26.306 flat angles P-C4'-P energy: -18.705 tors. eta vs tors. theta energy: -26.544 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -287.056335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.056335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.142677 (E_RNA) where: Base-Base interactions energy: -181.341 where: short stacking energy: -83.738 Base-Backbone interact. energy: -0.305 local terms energy: -105.496563 where: bonds (distance) C4'-P energy: -16.843 bonds (distance) P-C4' energy: -23.259 flat angles C4'-P-C4' energy: -27.747 flat angles P-C4'-P energy: -13.974 tors. eta vs tors. theta energy: -23.674 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: 3 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -496.181734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.181734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.225333 (E_RNA) where: Base-Base interactions energy: -340.085 where: short stacking energy: -156.613 Base-Backbone interact. energy: -0.002 local terms energy: -156.139205 where: bonds (distance) C4'-P energy: -25.420 bonds (distance) P-C4' energy: -29.941 flat angles C4'-P-C4' energy: -31.440 flat angles P-C4'-P energy: -23.891 tors. eta vs tors. theta energy: -45.447 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -475.305721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.305721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.331163 (E_RNA) where: Base-Base interactions energy: -325.479 where: short stacking energy: -151.705 Base-Backbone interact. energy: -0.242 local terms energy: -149.610049 where: bonds (distance) C4'-P energy: -27.219 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -28.423 flat angles P-C4'-P energy: -24.910 tors. eta vs tors. theta energy: -44.008 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: 5 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -480.874526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.874526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.874526 (E_RNA) where: Base-Base interactions energy: -334.991 where: short stacking energy: -143.516 Base-Backbone interact. energy: -0.024 local terms energy: -145.859585 where: bonds (distance) C4'-P energy: -29.724 bonds (distance) P-C4' energy: -19.437 flat angles C4'-P-C4' energy: -30.784 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: -42.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -415.963794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.963794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.081104 (E_RNA) where: Base-Base interactions energy: -277.121 where: short stacking energy: -120.777 Base-Backbone interact. energy: -1.256 local terms energy: -137.704459 where: bonds (distance) C4'-P energy: -23.706 bonds (distance) P-C4' energy: -28.370 flat angles C4'-P-C4' energy: -25.459 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -35.520 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: 4 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -426.019680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.019680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.035995 (E_RNA) where: Base-Base interactions energy: -293.724 where: short stacking energy: -134.466 Base-Backbone interact. energy: -0.066 local terms energy: -132.245725 where: bonds (distance) C4'-P energy: -21.135 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -27.945 flat angles P-C4'-P energy: -18.880 tors. eta vs tors. theta energy: -38.069 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: 132 Temperature: 1.150000 Total energy: -402.849405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.849405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.066523 (E_RNA) where: Base-Base interactions energy: -278.216 where: short stacking energy: -127.120 Base-Backbone interact. energy: -0.220 local terms energy: -124.630085 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -23.678 flat angles C4'-P-C4' energy: -26.226 flat angles P-C4'-P energy: -16.029 tors. eta vs tors. theta energy: -35.756 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: 1 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -330.633787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.633787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.670873 (E_RNA) where: Base-Base interactions energy: -218.690 where: short stacking energy: -99.916 Base-Backbone interact. energy: -0.074 local terms energy: -111.906835 where: bonds (distance) C4'-P energy: -20.385 bonds (distance) P-C4' energy: -24.790 flat angles C4'-P-C4' energy: -22.536 flat angles P-C4'-P energy: -19.027 tors. eta vs tors. theta energy: -25.169 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -386.536627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.536627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.628851 (E_RNA) where: Base-Base interactions energy: -260.411 where: short stacking energy: -118.084 Base-Backbone interact. energy: -0.456 local terms energy: -125.761926 where: bonds (distance) C4'-P energy: -24.783 bonds (distance) P-C4' energy: -24.238 flat angles C4'-P-C4' energy: -26.054 flat angles P-C4'-P energy: -17.235 tors. eta vs tors. theta energy: -33.452 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: 7 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -325.207674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.207674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.578707 (E_RNA) where: Base-Base interactions energy: -233.100 where: short stacking energy: -104.109 Base-Backbone interact. energy: -0.650 local terms energy: -91.829134 where: bonds (distance) C4'-P energy: -16.323 bonds (distance) P-C4' energy: -19.359 flat angles C4'-P-C4' energy: -23.539 flat angles P-C4'-P energy: -14.002 tors. eta vs tors. theta energy: -18.605 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: 10, replica: 9 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -282.374908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.374908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.494167 (E_RNA) where: Base-Base interactions energy: -176.791 where: short stacking energy: -85.272 Base-Backbone interact. energy: -1.472 local terms energy: -104.231363 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -17.627 flat angles C4'-P-C4' energy: -25.124 flat angles P-C4'-P energy: -16.761 tors. eta vs tors. theta energy: -18.575 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: 133 Temperature: 0.900000 Total energy: -488.904588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.904588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.941135 (E_RNA) where: Base-Base interactions energy: -334.641 where: short stacking energy: -157.607 Base-Backbone interact. energy: 0.070 local terms energy: -154.370673 where: bonds (distance) C4'-P energy: -27.913 bonds (distance) P-C4' energy: -27.157 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: -44.889 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: 5 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -473.174887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.174887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.459407 (E_RNA) where: Base-Base interactions energy: -325.551 where: short stacking energy: -148.622 Base-Backbone interact. energy: -0.317 local terms energy: -147.591936 where: bonds (distance) C4'-P energy: -26.800 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -30.619 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -42.912 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -477.198780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.198780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.443316 (E_RNA) where: Base-Base interactions energy: -323.205 where: short stacking energy: -156.029 Base-Backbone interact. energy: -0.869 local terms energy: -153.368863 where: bonds (distance) C4'-P energy: -27.902 bonds (distance) P-C4' energy: -27.202 flat angles C4'-P-C4' energy: -31.928 flat angles P-C4'-P energy: -20.422 tors. eta vs tors. theta energy: -45.915 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -422.775149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.775149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.945455 (E_RNA) where: Base-Base interactions energy: -305.113 where: short stacking energy: -135.535 Base-Backbone interact. energy: -0.972 local terms energy: -116.859897 where: bonds (distance) C4'-P energy: -17.482 bonds (distance) P-C4' energy: -25.572 flat angles C4'-P-C4' energy: -26.209 flat angles P-C4'-P energy: -14.273 tors. eta vs tors. theta energy: -33.325 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: 6 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -418.697702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.697702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.707221 (E_RNA) where: Base-Base interactions energy: -283.931 where: short stacking energy: -127.546 Base-Backbone interact. energy: -0.485 local terms energy: -134.290584 where: bonds (distance) C4'-P energy: -27.443 bonds (distance) P-C4' energy: -27.432 flat angles C4'-P-C4' energy: -20.509 flat angles P-C4'-P energy: -19.502 tors. eta vs tors. theta energy: -39.405 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: 133 Temperature: 1.150000 Total energy: -408.281947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.281947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.595687 (E_RNA) where: Base-Base interactions energy: -272.955 where: short stacking energy: -124.196 Base-Backbone interact. energy: -0.004 local terms energy: -135.637269 where: bonds (distance) C4'-P energy: -25.429 bonds (distance) P-C4' energy: -27.519 flat angles C4'-P-C4' energy: -28.089 flat angles P-C4'-P energy: -17.988 tors. eta vs tors. theta energy: -36.612 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -329.723356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.723356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.811063 (E_RNA) where: Base-Base interactions energy: -214.010 where: short stacking energy: -104.742 Base-Backbone interact. energy: -0.631 local terms energy: -115.169618 where: bonds (distance) C4'-P energy: -22.731 bonds (distance) P-C4' energy: -23.780 flat angles C4'-P-C4' energy: -25.106 flat angles P-C4'-P energy: -19.310 tors. eta vs tors. theta energy: -24.243 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -373.612398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.612398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.685048 (E_RNA) where: Base-Base interactions energy: -258.442 where: short stacking energy: -119.358 Base-Backbone interact. energy: -1.024 local terms energy: -114.219753 where: bonds (distance) C4'-P energy: -23.252 bonds (distance) P-C4' energy: -19.386 flat angles C4'-P-C4' energy: -22.146 flat angles P-C4'-P energy: -15.699 tors. eta vs tors. theta energy: -33.736 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: 7 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -301.254286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.254286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.409496 (E_RNA) where: Base-Base interactions energy: -199.298 where: short stacking energy: -87.321 Base-Backbone interact. energy: -0.159 local terms energy: -101.952489 where: bonds (distance) C4'-P energy: -29.754 bonds (distance) P-C4' energy: -26.012 flat angles C4'-P-C4' energy: -24.121 flat angles P-C4'-P energy: -4.968 tors. eta vs tors. theta energy: -17.097 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: 9 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -306.545648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.545648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.717410 (E_RNA) where: Base-Base interactions energy: -203.070 where: short stacking energy: -106.816 Base-Backbone interact. energy: -0.163 local terms energy: -103.484986 where: bonds (distance) C4'-P energy: -21.714 bonds (distance) P-C4' energy: -25.482 flat angles C4'-P-C4' energy: -15.517 flat angles P-C4'-P energy: -13.684 tors. eta vs tors. theta energy: -27.089 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: 5 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -486.901367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.901367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.927033 (E_RNA) where: Base-Base interactions energy: -340.713 where: short stacking energy: -153.833 Base-Backbone interact. energy: -0.213 local terms energy: -146.001118 where: bonds (distance) C4'-P energy: -28.219 bonds (distance) P-C4' energy: -21.180 flat angles C4'-P-C4' energy: -33.367 flat angles P-C4'-P energy: -17.760 tors. eta vs tors. theta energy: -45.474 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: 134 Temperature: 0.950000 Total energy: -489.428667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.428667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.475971 (E_RNA) where: Base-Base interactions energy: -330.702 where: short stacking energy: -158.017 Base-Backbone interact. energy: -0.281 local terms energy: -158.492791 where: bonds (distance) C4'-P energy: -26.572 bonds (distance) P-C4' energy: -30.419 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -46.600 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: 8 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -467.660040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.660040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.706131 (E_RNA) where: Base-Base interactions energy: -331.549 where: short stacking energy: -146.826 Base-Backbone interact. energy: -0.172 local terms energy: -135.984287 where: bonds (distance) C4'-P energy: -19.595 bonds (distance) P-C4' energy: -24.420 flat angles C4'-P-C4' energy: -28.150 flat angles P-C4'-P energy: -19.400 tors. eta vs tors. theta energy: -44.418 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: 134 Temperature: 1.050000 Total energy: -434.924082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.924082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.924082 (E_RNA) where: Base-Base interactions energy: -301.347 where: short stacking energy: -131.487 Base-Backbone interact. energy: 0.199 local terms energy: -133.776108 where: bonds (distance) C4'-P energy: -28.234 bonds (distance) P-C4' energy: -24.824 flat angles C4'-P-C4' energy: -25.893 flat angles P-C4'-P energy: -20.252 tors. eta vs tors. theta energy: -34.574 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: 5, replica: 2 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -400.206780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.206780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.714088 (E_RNA) where: Base-Base interactions energy: -264.402 where: short stacking energy: -118.573 Base-Backbone interact. energy: -0.171 local terms energy: -136.141248 where: bonds (distance) C4'-P energy: -25.998 bonds (distance) P-C4' energy: -24.234 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -20.572 tors. eta vs tors. theta energy: -34.834 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -388.796688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.796688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.044707 (E_RNA) where: Base-Base interactions energy: -262.988 where: short stacking energy: -114.712 Base-Backbone interact. energy: -0.166 local terms energy: -125.890715 where: bonds (distance) C4'-P energy: -21.276 bonds (distance) P-C4' energy: -24.754 flat angles C4'-P-C4' energy: -29.197 flat angles P-C4'-P energy: -17.309 tors. eta vs tors. theta energy: -33.355 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: 7, replica: 10 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -343.123635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.123635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.336077 (E_RNA) where: Base-Base interactions energy: -224.806 where: short stacking energy: -103.162 Base-Backbone interact. energy: -0.694 local terms energy: -117.835200 where: bonds (distance) C4'-P energy: -28.074 bonds (distance) P-C4' energy: -29.414 flat angles C4'-P-C4' energy: -26.462 flat angles P-C4'-P energy: -10.982 tors. eta vs tors. theta energy: -22.904 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: 8, replica: 1 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -340.112230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.112230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.246978 (E_RNA) where: Base-Base interactions energy: -224.676 where: short stacking energy: -104.224 Base-Backbone interact. energy: -0.885 local terms energy: -114.686484 where: bonds (distance) C4'-P energy: -23.694 bonds (distance) P-C4' energy: -28.600 flat angles C4'-P-C4' energy: -27.540 flat angles P-C4'-P energy: -12.458 tors. eta vs tors. theta energy: -22.394 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: 7 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -301.396404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.396404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.601950 (E_RNA) where: Base-Base interactions energy: -192.077 where: short stacking energy: -87.155 Base-Backbone interact. energy: -0.822 local terms energy: -108.702645 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -24.863 flat angles C4'-P-C4' energy: -19.212 flat angles P-C4'-P energy: -17.930 tors. eta vs tors. theta energy: -20.956 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: 9 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -284.782185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.782185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.809920 (E_RNA) where: Base-Base interactions energy: -186.371 where: short stacking energy: -89.273 Base-Backbone interact. energy: -1.476 local terms energy: -96.963151 where: bonds (distance) C4'-P energy: -23.695 bonds (distance) P-C4' energy: -19.053 flat angles C4'-P-C4' energy: -18.889 flat angles P-C4'-P energy: -12.551 tors. eta vs tors. theta energy: -22.774 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: 5 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -497.542369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.542369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.696275 (E_RNA) where: Base-Base interactions energy: -337.800 where: short stacking energy: -156.946 Base-Backbone interact. energy: -0.166 local terms energy: -159.730274 where: bonds (distance) C4'-P energy: -27.531 bonds (distance) P-C4' energy: -29.249 flat angles C4'-P-C4' energy: -32.555 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: -46.276 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: 2, replica: 8 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -480.287629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.287629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.296200 (E_RNA) where: Base-Base interactions energy: -324.523 where: short stacking energy: -148.634 Base-Backbone interact. energy: -0.376 local terms energy: -155.397785 where: bonds (distance) C4'-P energy: -26.982 bonds (distance) P-C4' energy: -31.493 flat angles C4'-P-C4' energy: -32.450 flat angles P-C4'-P energy: -19.657 tors. eta vs tors. theta energy: -44.816 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: 135 Temperature: 1.000000 Total energy: -482.093243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.093243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.152111 (E_RNA) where: Base-Base interactions energy: -327.377 where: short stacking energy: -148.913 Base-Backbone interact. energy: -0.214 local terms energy: -154.561527 where: bonds (distance) C4'-P energy: -26.895 bonds (distance) P-C4' energy: -27.299 flat angles C4'-P-C4' energy: -33.332 flat angles P-C4'-P energy: -20.842 tors. eta vs tors. theta energy: -46.193 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: 4 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -422.622933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.622933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.738216 (E_RNA) where: Base-Base interactions energy: -291.232 where: short stacking energy: -137.108 Base-Backbone interact. energy: -0.190 local terms energy: -131.316375 where: bonds (distance) C4'-P energy: -23.818 bonds (distance) P-C4' energy: -16.145 flat angles C4'-P-C4' energy: -32.397 flat angles P-C4'-P energy: -20.471 tors. eta vs tors. theta energy: -38.486 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -403.067955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.067955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.483879 (E_RNA) where: Base-Base interactions energy: -265.012 where: short stacking energy: -123.056 Base-Backbone interact. energy: -0.257 local terms energy: -138.214875 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -28.323 flat angles C4'-P-C4' energy: -30.335 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -34.398 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: 6, replica: 6 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -401.514873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.514873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.558024 (E_RNA) where: Base-Base interactions energy: -267.621 where: short stacking energy: -125.088 Base-Backbone interact. energy: -0.053 local terms energy: -133.883589 where: bonds (distance) C4'-P energy: -22.214 bonds (distance) P-C4' energy: -24.699 flat angles C4'-P-C4' energy: -30.495 flat angles P-C4'-P energy: -17.360 tors. eta vs tors. theta energy: -39.115 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: 10 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -368.456959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.456959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.726370 (E_RNA) where: Base-Base interactions energy: -259.223 where: short stacking energy: -102.291 Base-Backbone interact. energy: -1.136 local terms energy: -108.367056 where: bonds (distance) C4'-P energy: -23.214 bonds (distance) P-C4' energy: -24.750 flat angles C4'-P-C4' energy: -19.935 flat angles P-C4'-P energy: -16.900 tors. eta vs tors. theta energy: -23.569 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -332.575132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.575132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.581189 (E_RNA) where: Base-Base interactions energy: -223.333 where: short stacking energy: -98.298 Base-Backbone interact. energy: -0.171 local terms energy: -109.077380 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -16.852 flat angles C4'-P-C4' energy: -27.039 flat angles P-C4'-P energy: -17.541 tors. eta vs tors. theta energy: -24.714 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: 1 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -312.124595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.124595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.251211 (E_RNA) where: Base-Base interactions energy: -210.403 where: short stacking energy: -101.432 Base-Backbone interact. energy: -0.313 local terms energy: -101.535891 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -19.010 flat angles C4'-P-C4' energy: -22.605 flat angles P-C4'-P energy: -16.756 tors. eta vs tors. theta energy: -19.920 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: 135 Temperature: 1.350000 Total energy: -290.142665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.142665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.245010 (E_RNA) where: Base-Base interactions energy: -205.792 where: short stacking energy: -89.027 Base-Backbone interact. energy: -1.533 local terms energy: -82.919547 where: bonds (distance) C4'-P energy: -16.604 bonds (distance) P-C4' energy: -27.251 flat angles C4'-P-C4' energy: -22.352 flat angles P-C4'-P energy: -7.830 tors. eta vs tors. theta energy: -8.882 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -489.193379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.193379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.407436 (E_RNA) where: Base-Base interactions energy: -340.540 where: short stacking energy: -153.282 Base-Backbone interact. energy: -0.241 local terms energy: -148.626708 where: bonds (distance) C4'-P energy: -28.481 bonds (distance) P-C4' energy: -22.793 flat angles C4'-P-C4' energy: -31.803 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -43.495 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -477.399475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.399475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.399475 (E_RNA) where: Base-Base interactions energy: -330.265 where: short stacking energy: -154.616 Base-Backbone interact. energy: -0.106 local terms energy: -147.028162 where: bonds (distance) C4'-P energy: -22.113 bonds (distance) P-C4' energy: -31.003 flat angles C4'-P-C4' energy: -29.634 flat angles P-C4'-P energy: -19.143 tors. eta vs tors. theta energy: -45.135 Dist. restrs. and SS energy: -0.000 (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: 136 Temperature: 1.000000 Total energy: -480.326086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.326086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.401384 (E_RNA) where: Base-Base interactions energy: -332.414 where: short stacking energy: -149.710 Base-Backbone interact. energy: -0.007 local terms energy: -147.980844 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -25.693 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: -47.581 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -452.303882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.303882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.358050 (E_RNA) where: Base-Base interactions energy: -310.197 where: short stacking energy: -143.263 Base-Backbone interact. energy: -0.122 local terms energy: -142.039623 where: bonds (distance) C4'-P energy: -26.717 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -26.717 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -41.152 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: 6 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -471.334181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.334181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.667473 (E_RNA) where: Base-Base interactions energy: -320.519 where: short stacking energy: -148.801 Base-Backbone interact. energy: -0.291 local terms energy: -150.857156 where: bonds (distance) C4'-P energy: -20.744 bonds (distance) P-C4' energy: -25.330 flat angles C4'-P-C4' energy: -34.675 flat angles P-C4'-P energy: -23.758 tors. eta vs tors. theta energy: -46.350 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -397.748759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.748759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.748759 (E_RNA) where: Base-Base interactions energy: -269.152 where: short stacking energy: -118.113 Base-Backbone interact. energy: 0.369 local terms energy: -128.966538 where: bonds (distance) C4'-P energy: -22.395 bonds (distance) P-C4' energy: -22.106 flat angles C4'-P-C4' energy: -34.760 flat angles P-C4'-P energy: -18.524 tors. eta vs tors. theta energy: -31.180 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -397.670165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.670165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.836374 (E_RNA) where: Base-Base interactions energy: -262.189 where: short stacking energy: -120.447 Base-Backbone interact. energy: -0.159 local terms energy: -135.488261 where: bonds (distance) C4'-P energy: -29.388 bonds (distance) P-C4' energy: -23.272 flat angles C4'-P-C4' energy: -26.547 flat angles P-C4'-P energy: -21.850 tors. eta vs tors. theta energy: -34.432 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: 136 Temperature: 1.250000 Total energy: -326.667323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.667323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.841555 (E_RNA) where: Base-Base interactions energy: -222.191 where: short stacking energy: -103.159 Base-Backbone interact. energy: -0.024 local terms energy: -104.626303 where: bonds (distance) C4'-P energy: -10.073 bonds (distance) P-C4' energy: -30.030 flat angles C4'-P-C4' energy: -20.637 flat angles P-C4'-P energy: -19.864 tors. eta vs tors. theta energy: -24.023 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -301.765880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.765880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.888756 (E_RNA) where: Base-Base interactions energy: -191.352 where: short stacking energy: -88.349 Base-Backbone interact. energy: -0.126 local terms energy: -110.411270 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -25.510 flat angles C4'-P-C4' energy: -28.055 flat angles P-C4'-P energy: -17.243 tors. eta vs tors. theta energy: -17.427 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: 10, replica: 1 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -261.389744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.389744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.420613 (E_RNA) where: Base-Base interactions energy: -171.339 where: short stacking energy: -75.539 Base-Backbone interact. energy: -0.603 local terms energy: -89.478371 where: bonds (distance) C4'-P energy: -16.255 bonds (distance) P-C4' energy: -22.673 flat angles C4'-P-C4' energy: -18.372 flat angles P-C4'-P energy: -19.008 tors. eta vs tors. theta energy: -13.171 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -482.416677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.416677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.484130 (E_RNA) where: Base-Base interactions energy: -334.404 where: short stacking energy: -150.017 Base-Backbone interact. energy: -1.209 local terms energy: -146.870711 where: bonds (distance) C4'-P energy: -25.856 bonds (distance) P-C4' energy: -25.856 flat angles C4'-P-C4' energy: -33.624 flat angles P-C4'-P energy: -18.076 tors. eta vs tors. theta energy: -43.460 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: 8 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -489.539745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.539745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.622442 (E_RNA) where: Base-Base interactions energy: -332.603 where: short stacking energy: -153.704 Base-Backbone interact. energy: -0.139 local terms energy: -156.879808 where: bonds (distance) C4'-P energy: -24.957 bonds (distance) P-C4' energy: -30.883 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -24.543 tors. eta vs tors. theta energy: -46.726 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: 137 Temperature: 1.000000 Total energy: -467.172684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.172684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.197595 (E_RNA) where: Base-Base interactions energy: -320.330 where: short stacking energy: -150.890 Base-Backbone interact. energy: -0.010 local terms energy: -146.857634 where: bonds (distance) C4'-P energy: -26.499 bonds (distance) P-C4' energy: -25.504 flat angles C4'-P-C4' energy: -32.187 flat angles P-C4'-P energy: -20.671 tors. eta vs tors. theta energy: -41.997 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: 6 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -468.969880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.969880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.976468 (E_RNA) where: Base-Base interactions energy: -319.146 where: short stacking energy: -148.234 Base-Backbone interact. energy: -0.050 local terms energy: -149.780166 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -30.027 flat angles C4'-P-C4' energy: -29.692 flat angles P-C4'-P energy: -24.457 tors. eta vs tors. theta energy: -40.318 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: 4 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -427.524022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.524022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.706150 (E_RNA) where: Base-Base interactions energy: -286.353 where: short stacking energy: -133.931 Base-Backbone interact. energy: -0.176 local terms energy: -141.176504 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -28.170 flat angles C4'-P-C4' energy: -26.270 flat angles P-C4'-P energy: -26.181 tors. eta vs tors. theta energy: -37.170 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -401.619414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.619414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.721538 (E_RNA) where: Base-Base interactions energy: -268.386 where: short stacking energy: -121.779 Base-Backbone interact. energy: -0.127 local terms energy: -133.208935 where: bonds (distance) C4'-P energy: -29.966 bonds (distance) P-C4' energy: -25.984 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -14.531 tors. eta vs tors. theta energy: -31.776 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -387.660733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.660733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.701959 (E_RNA) where: Base-Base interactions energy: -260.530 where: short stacking energy: -122.723 Base-Backbone interact. energy: -0.114 local terms energy: -127.057807 where: bonds (distance) C4'-P energy: -22.457 bonds (distance) P-C4' energy: -24.986 flat angles C4'-P-C4' energy: -26.524 flat angles P-C4'-P energy: -19.494 tors. eta vs tors. theta energy: -33.597 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: 137 Temperature: 1.250000 Total energy: -298.801061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.801061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.935694 (E_RNA) where: Base-Base interactions energy: -188.568 where: short stacking energy: -90.875 Base-Backbone interact. energy: -0.751 local terms energy: -109.616491 where: bonds (distance) C4'-P energy: -25.330 bonds (distance) P-C4' energy: -27.254 flat angles C4'-P-C4' energy: -30.879 flat angles P-C4'-P energy: -9.650 tors. eta vs tors. theta energy: -16.504 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: 7 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -312.039218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.039218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.441914 (E_RNA) where: Base-Base interactions energy: -200.489 where: short stacking energy: -92.130 Base-Backbone interact. energy: -0.907 local terms energy: -111.045513 where: bonds (distance) C4'-P energy: -27.810 bonds (distance) P-C4' energy: -24.597 flat angles C4'-P-C4' energy: -22.793 flat angles P-C4'-P energy: -19.203 tors. eta vs tors. theta energy: -16.643 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: 10, replica: 1 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -279.086738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.086738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.103665 (E_RNA) where: Base-Base interactions energy: -177.402 where: short stacking energy: -79.511 Base-Backbone interact. energy: -0.433 local terms energy: -101.269529 where: bonds (distance) C4'-P energy: -22.573 bonds (distance) P-C4' energy: -26.255 flat angles C4'-P-C4' energy: -24.566 flat angles P-C4'-P energy: -14.533 tors. eta vs tors. theta energy: -13.341 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: 8 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -488.747397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.747397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.776653 (E_RNA) where: Base-Base interactions energy: -335.475 where: short stacking energy: -149.948 Base-Backbone interact. energy: -1.525 local terms energy: -151.777171 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -26.991 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -24.577 tors. eta vs tors. theta energy: -44.387 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -487.577622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.577622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.669291 (E_RNA) where: Base-Base interactions energy: -336.725 where: short stacking energy: -153.759 Base-Backbone interact. energy: -0.304 local terms energy: -150.639853 where: bonds (distance) C4'-P energy: -25.884 bonds (distance) P-C4' energy: -25.035 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -25.177 tors. eta vs tors. theta energy: -44.613 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: 6 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -474.389606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.389606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.561611 (E_RNA) where: Base-Base interactions energy: -316.624 where: short stacking energy: -160.025 Base-Backbone interact. energy: -0.305 local terms energy: -157.631898 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -31.208 flat angles C4'-P-C4' energy: -31.021 flat angles P-C4'-P energy: -23.250 tors. eta vs tors. theta energy: -48.100 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: 3 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -462.015093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.015093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.072194 (E_RNA) where: Base-Base interactions energy: -318.252 where: short stacking energy: -144.614 Base-Backbone interact. energy: -0.675 local terms energy: -143.144912 where: bonds (distance) C4'-P energy: -25.661 bonds (distance) P-C4' energy: -26.535 flat angles C4'-P-C4' energy: -25.714 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -40.731 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: 4 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -445.062646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.062646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.139470 (E_RNA) where: Base-Base interactions energy: -298.642 where: short stacking energy: -146.930 Base-Backbone interact. energy: -1.950 local terms energy: -144.547913 where: bonds (distance) C4'-P energy: -26.577 bonds (distance) P-C4' energy: -24.591 flat angles C4'-P-C4' energy: -27.151 flat angles P-C4'-P energy: -24.704 tors. eta vs tors. theta energy: -41.525 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: 10 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -395.143740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.143740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.239005 (E_RNA) where: Base-Base interactions energy: -263.251 where: short stacking energy: -117.105 Base-Backbone interact. energy: -0.827 local terms energy: -131.160399 where: bonds (distance) C4'-P energy: -25.880 bonds (distance) P-C4' energy: -26.416 flat angles C4'-P-C4' energy: -25.100 flat angles P-C4'-P energy: -25.201 tors. eta vs tors. theta energy: -28.564 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: 138 Temperature: 1.200000 Total energy: -374.127097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.127097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.412446 (E_RNA) where: Base-Base interactions energy: -254.941 where: short stacking energy: -109.017 Base-Backbone interact. energy: 0.103 local terms energy: -119.574496 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -26.732 flat angles P-C4'-P energy: -13.651 tors. eta vs tors. theta energy: -30.890 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -307.948475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.948475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.051068 (E_RNA) where: Base-Base interactions energy: -200.562 where: short stacking energy: -89.347 Base-Backbone interact. energy: -0.322 local terms energy: -107.167062 where: bonds (distance) C4'-P energy: -25.789 bonds (distance) P-C4' energy: -21.503 flat angles C4'-P-C4' energy: -24.943 flat angles P-C4'-P energy: -13.510 tors. eta vs tors. theta energy: -21.422 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: 138 Temperature: 1.300000 Total energy: -278.598414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.598414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.966499 (E_RNA) where: Base-Base interactions energy: -174.750 where: short stacking energy: -90.579 Base-Backbone interact. energy: -0.445 local terms energy: -103.771645 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -19.433 flat angles C4'-P-C4' energy: -28.230 flat angles P-C4'-P energy: -12.719 tors. eta vs tors. theta energy: -17.258 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -268.775412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.775412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.938983 (E_RNA) where: Base-Base interactions energy: -167.445 where: short stacking energy: -76.430 Base-Backbone interact. energy: 0.297 local terms energy: -101.791718 where: bonds (distance) C4'-P energy: -22.781 bonds (distance) P-C4' energy: -24.248 flat angles C4'-P-C4' energy: -25.868 flat angles P-C4'-P energy: -11.035 tors. eta vs tors. theta energy: -17.860 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: 8 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -489.298409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.298409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.443318 (E_RNA) where: Base-Base interactions energy: -330.254 where: short stacking energy: -151.541 Base-Backbone interact. energy: -0.050 local terms energy: -159.139598 where: bonds (distance) C4'-P energy: -28.706 bonds (distance) P-C4' energy: -31.082 flat angles C4'-P-C4' energy: -34.262 flat angles P-C4'-P energy: -19.831 tors. eta vs tors. theta energy: -45.259 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -483.963554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.963554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.059203 (E_RNA) where: Base-Base interactions energy: -329.559 where: short stacking energy: -150.733 Base-Backbone interact. energy: 0.326 local terms energy: -154.826511 where: bonds (distance) C4'-P energy: -26.451 bonds (distance) P-C4' energy: -28.822 flat angles C4'-P-C4' energy: -29.874 flat angles P-C4'-P energy: -24.311 tors. eta vs tors. theta energy: -45.368 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: 6 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -476.207318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.207318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.378520 (E_RNA) where: Base-Base interactions energy: -329.427 where: short stacking energy: -153.180 Base-Backbone interact. energy: -0.867 local terms energy: -146.085000 where: bonds (distance) C4'-P energy: -23.868 bonds (distance) P-C4' energy: -26.421 flat angles C4'-P-C4' energy: -27.685 flat angles P-C4'-P energy: -23.870 tors. eta vs tors. theta energy: -44.240 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: 4 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -446.154555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.154555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.162521 (E_RNA) where: Base-Base interactions energy: -311.060 where: short stacking energy: -141.926 Base-Backbone interact. energy: 1.143 local terms energy: -136.245151 where: bonds (distance) C4'-P energy: -23.889 bonds (distance) P-C4' energy: -27.072 flat angles C4'-P-C4' energy: -27.804 flat angles P-C4'-P energy: -17.277 tors. eta vs tors. theta energy: -40.202 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: 139 Temperature: 1.100000 Total energy: -409.132215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.132215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.205576 (E_RNA) where: Base-Base interactions energy: -265.228 where: short stacking energy: -119.232 Base-Backbone interact. energy: -0.851 local terms energy: -143.127144 where: bonds (distance) C4'-P energy: -28.684 bonds (distance) P-C4' energy: -25.657 flat angles C4'-P-C4' energy: -27.734 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -39.394 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: 10 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -394.739890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.739890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.739890 (E_RNA) where: Base-Base interactions energy: -272.247 where: short stacking energy: -120.932 Base-Backbone interact. energy: -1.155 local terms energy: -121.338027 where: bonds (distance) C4'-P energy: -20.319 bonds (distance) P-C4' energy: -22.722 flat angles C4'-P-C4' energy: -27.772 flat angles P-C4'-P energy: -17.889 tors. eta vs tors. theta energy: -32.635 Dist. restrs. and SS energy: 0.000 (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: 139 Temperature: 1.200000 Total energy: -367.654562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.654562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.747322 (E_RNA) where: Base-Base interactions energy: -252.737 where: short stacking energy: -119.763 Base-Backbone interact. energy: 0.012 local terms energy: -115.022130 where: bonds (distance) C4'-P energy: -17.804 bonds (distance) P-C4' energy: -22.234 flat angles C4'-P-C4' energy: -26.510 flat angles P-C4'-P energy: -16.495 tors. eta vs tors. theta energy: -31.979 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: 1 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -288.744443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.744443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.100612 (E_RNA) where: Base-Base interactions energy: -187.602 where: short stacking energy: -91.759 Base-Backbone interact. energy: 3.876 local terms energy: -105.375102 where: bonds (distance) C4'-P energy: -19.677 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -25.980 flat angles P-C4'-P energy: -14.092 tors. eta vs tors. theta energy: -17.397 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: 9, replica: 9 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -304.691525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.691525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.799766 (E_RNA) where: Base-Base interactions energy: -202.187 where: short stacking energy: -95.426 Base-Backbone interact. energy: 0.477 local terms energy: -103.090028 where: bonds (distance) C4'-P energy: -21.804 bonds (distance) P-C4' energy: -17.849 flat angles C4'-P-C4' energy: -22.790 flat angles P-C4'-P energy: -19.032 tors. eta vs tors. theta energy: -21.615 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -300.650640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.650640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.777448 (E_RNA) where: Base-Base interactions energy: -197.847 where: short stacking energy: -94.753 Base-Backbone interact. energy: 0.330 local terms energy: -103.260182 where: bonds (distance) C4'-P energy: -20.848 bonds (distance) P-C4' energy: -26.465 flat angles C4'-P-C4' energy: -23.908 flat angles P-C4'-P energy: -11.690 tors. eta vs tors. theta energy: -20.348 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -485.288499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.288499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.382956 (E_RNA) where: Base-Base interactions energy: -325.242 where: short stacking energy: -153.006 Base-Backbone interact. energy: -0.022 local terms energy: -160.118770 where: bonds (distance) C4'-P energy: -27.980 bonds (distance) P-C4' energy: -28.174 flat angles C4'-P-C4' energy: -34.408 flat angles P-C4'-P energy: -20.517 tors. eta vs tors. theta energy: -49.040 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: 8 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -492.669409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.669409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.723229 (E_RNA) where: Base-Base interactions energy: -333.085 where: short stacking energy: -151.489 Base-Backbone interact. energy: -0.006 local terms energy: -159.632259 where: bonds (distance) C4'-P energy: -30.517 bonds (distance) P-C4' energy: -28.478 flat angles C4'-P-C4' energy: -33.137 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -44.724 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -465.413452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.413452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.414886 (E_RNA) where: Base-Base interactions energy: -327.261 where: short stacking energy: -148.073 Base-Backbone interact. energy: -0.230 local terms energy: -137.923393 where: bonds (distance) C4'-P energy: -21.981 bonds (distance) P-C4' energy: -26.304 flat angles C4'-P-C4' energy: -27.951 flat angles P-C4'-P energy: -18.921 tors. eta vs tors. theta energy: -42.767 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -461.769948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.769948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.826193 (E_RNA) where: Base-Base interactions energy: -312.732 where: short stacking energy: -146.824 Base-Backbone interact. energy: -0.014 local terms energy: -149.080775 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -29.136 flat angles C4'-P-C4' energy: -29.814 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: -41.731 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: 3 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -416.931159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.931159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.063202 (E_RNA) where: Base-Base interactions energy: -279.718 where: short stacking energy: -123.153 Base-Backbone interact. energy: -0.458 local terms energy: -136.887677 where: bonds (distance) C4'-P energy: -23.574 bonds (distance) P-C4' energy: -23.441 flat angles C4'-P-C4' energy: -31.607 flat angles P-C4'-P energy: -23.731 tors. eta vs tors. theta energy: -34.534 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: 10 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -389.910359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.910359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.938635 (E_RNA) where: Base-Base interactions energy: -266.256 where: short stacking energy: -114.934 Base-Backbone interact. energy: -0.482 local terms energy: -123.200407 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -18.305 flat angles C4'-P-C4' energy: -22.828 flat angles P-C4'-P energy: -20.107 tors. eta vs tors. theta energy: -37.036 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: 2 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -380.709988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.709988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.709988 (E_RNA) where: Base-Base interactions energy: -266.612 where: short stacking energy: -106.960 Base-Backbone interact. energy: -0.314 local terms energy: -113.783654 where: bonds (distance) C4'-P energy: -22.102 bonds (distance) P-C4' energy: -28.434 flat angles C4'-P-C4' energy: -22.786 flat angles P-C4'-P energy: -16.658 tors. eta vs tors. theta energy: -23.803 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: 8, replica: 1 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -298.118118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.118118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.157496 (E_RNA) where: Base-Base interactions energy: -195.529 where: short stacking energy: -98.884 Base-Backbone interact. energy: 0.082 local terms energy: -102.710082 where: bonds (distance) C4'-P energy: -10.718 bonds (distance) P-C4' energy: -25.129 flat angles C4'-P-C4' energy: -27.450 flat angles P-C4'-P energy: -17.912 tors. eta vs tors. theta energy: -21.501 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -309.747126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.747126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.764520 (E_RNA) where: Base-Base interactions energy: -210.664 where: short stacking energy: -94.819 Base-Backbone interact. energy: -0.140 local terms energy: -98.960341 where: bonds (distance) C4'-P energy: -20.394 bonds (distance) P-C4' energy: -24.180 flat angles C4'-P-C4' energy: -27.549 flat angles P-C4'-P energy: -11.867 tors. eta vs tors. theta energy: -14.971 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -290.546355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.546355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.546355 (E_RNA) where: Base-Base interactions energy: -182.479 where: short stacking energy: -81.494 Base-Backbone interact. energy: -0.925 local terms energy: -107.142637 where: bonds (distance) C4'-P energy: -27.399 bonds (distance) P-C4' energy: -25.572 flat angles C4'-P-C4' energy: -26.506 flat angles P-C4'-P energy: -10.861 tors. eta vs tors. theta energy: -16.804 Dist. restrs. and SS energy: 0.000 (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: 141 Temperature: 0.900000 Total energy: -483.708368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.708368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.768002 (E_RNA) where: Base-Base interactions energy: -330.634 where: short stacking energy: -152.170 Base-Backbone interact. energy: -0.134 local terms energy: -153.000226 where: bonds (distance) C4'-P energy: -22.570 bonds (distance) P-C4' energy: -29.901 flat angles C4'-P-C4' energy: -32.840 flat angles P-C4'-P energy: -23.317 tors. eta vs tors. theta energy: -44.372 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: 141 Temperature: 0.950000 Total energy: -485.429010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.429010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.447310 (E_RNA) where: Base-Base interactions energy: -336.071 where: short stacking energy: -155.111 Base-Backbone interact. energy: -0.110 local terms energy: -149.266878 where: bonds (distance) C4'-P energy: -23.249 bonds (distance) P-C4' energy: -29.623 flat angles C4'-P-C4' energy: -31.023 flat angles P-C4'-P energy: -21.235 tors. eta vs tors. theta energy: -44.137 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -473.960361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.960361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.232703 (E_RNA) where: Base-Base interactions energy: -322.993 where: short stacking energy: -148.098 Base-Backbone interact. energy: 0.298 local terms energy: -151.537970 where: bonds (distance) C4'-P energy: -24.805 bonds (distance) P-C4' energy: -25.338 flat angles C4'-P-C4' energy: -31.899 flat angles P-C4'-P energy: -25.113 tors. eta vs tors. theta energy: -44.383 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -467.998569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.998569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.030638 (E_RNA) where: Base-Base interactions energy: -334.532 where: short stacking energy: -151.796 Base-Backbone interact. energy: -0.158 local terms energy: -133.340466 where: bonds (distance) C4'-P energy: -26.737 bonds (distance) P-C4' energy: -28.199 flat angles C4'-P-C4' energy: -29.987 flat angles P-C4'-P energy: -7.190 tors. eta vs tors. theta energy: -41.227 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: 4 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -462.207882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.207882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.302666 (E_RNA) where: Base-Base interactions energy: -327.774 where: short stacking energy: -145.514 Base-Backbone interact. energy: -0.084 local terms energy: -134.444640 where: bonds (distance) C4'-P energy: -22.861 bonds (distance) P-C4' energy: -21.065 flat angles C4'-P-C4' energy: -30.512 flat angles P-C4'-P energy: -20.159 tors. eta vs tors. theta energy: -39.849 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: 2 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -406.529574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.529574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.616709 (E_RNA) where: Base-Base interactions energy: -272.055 where: short stacking energy: -124.407 Base-Backbone interact. energy: -0.133 local terms energy: -134.428597 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -30.410 flat angles P-C4'-P energy: -17.742 tors. eta vs tors. theta energy: -34.337 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: 10 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -384.663234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.663234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.706818 (E_RNA) where: Base-Base interactions energy: -269.415 where: short stacking energy: -123.904 Base-Backbone interact. energy: 0.452 local terms energy: -115.743537 where: bonds (distance) C4'-P energy: -19.873 bonds (distance) P-C4' energy: -20.677 flat angles C4'-P-C4' energy: -22.328 flat angles P-C4'-P energy: -19.787 tors. eta vs tors. theta energy: -33.078 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: 7 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -340.490788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.490788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.566074 (E_RNA) where: Base-Base interactions energy: -231.226 where: short stacking energy: -105.630 Base-Backbone interact. energy: -0.602 local terms energy: -108.738107 where: bonds (distance) C4'-P energy: -25.496 bonds (distance) P-C4' energy: -16.583 flat angles C4'-P-C4' energy: -28.534 flat angles P-C4'-P energy: -11.122 tors. eta vs tors. theta energy: -27.002 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: 1 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -327.209103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.209103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.476378 (E_RNA) where: Base-Base interactions energy: -211.968 where: short stacking energy: -94.491 Base-Backbone interact. energy: -0.145 local terms energy: -115.362918 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -21.778 flat angles C4'-P-C4' energy: -25.214 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -24.470 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: 10, replica: 9 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -287.446951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.446951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.463170 (E_RNA) where: Base-Base interactions energy: -190.756 where: short stacking energy: -79.738 Base-Backbone interact. energy: 1.445 local terms energy: -98.152073 where: bonds (distance) C4'-P energy: -19.862 bonds (distance) P-C4' energy: -24.819 flat angles C4'-P-C4' energy: -24.546 flat angles P-C4'-P energy: -6.197 tors. eta vs tors. theta energy: -22.728 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: 8 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -488.993305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.993305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.023819 (E_RNA) where: Base-Base interactions energy: -332.294 where: short stacking energy: -149.083 Base-Backbone interact. energy: -0.001 local terms energy: -156.729146 where: bonds (distance) C4'-P energy: -29.061 bonds (distance) P-C4' energy: -28.097 flat angles C4'-P-C4' energy: -31.732 flat angles P-C4'-P energy: -24.559 tors. eta vs tors. theta energy: -43.280 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: 142 Temperature: 0.950000 Total energy: -481.806531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.806531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.887869 (E_RNA) where: Base-Base interactions energy: -323.140 where: short stacking energy: -148.274 Base-Backbone interact. energy: -1.301 local terms energy: -157.446633 where: bonds (distance) C4'-P energy: -29.590 bonds (distance) P-C4' energy: -29.284 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -24.227 tors. eta vs tors. theta energy: -42.462 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: 3 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -473.904381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.904381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.993026 (E_RNA) where: Base-Base interactions energy: -322.640 where: short stacking energy: -150.171 Base-Backbone interact. energy: -0.226 local terms energy: -151.127985 where: bonds (distance) C4'-P energy: -31.309 bonds (distance) P-C4' energy: -21.372 flat angles C4'-P-C4' energy: -33.310 flat angles P-C4'-P energy: -19.245 tors. eta vs tors. theta energy: -45.892 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: 6 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -461.558913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.558913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.614640 (E_RNA) where: Base-Base interactions energy: -315.684 where: short stacking energy: -144.577 Base-Backbone interact. energy: -0.183 local terms energy: -145.747500 where: bonds (distance) C4'-P energy: -23.330 bonds (distance) P-C4' energy: -27.831 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -19.061 tors. eta vs tors. theta energy: -43.835 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: 142 Temperature: 1.100000 Total energy: -459.564634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.564634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.618517 (E_RNA) where: Base-Base interactions energy: -315.808 where: short stacking energy: -143.642 Base-Backbone interact. energy: -0.180 local terms energy: -143.630934 where: bonds (distance) C4'-P energy: -22.721 bonds (distance) P-C4' energy: -26.561 flat angles C4'-P-C4' energy: -31.643 flat angles P-C4'-P energy: -19.291 tors. eta vs tors. theta energy: -43.416 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: 2 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -404.358065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.358065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.508730 (E_RNA) where: Base-Base interactions energy: -273.790 where: short stacking energy: -130.071 Base-Backbone interact. energy: -0.017 local terms energy: -130.701222 where: bonds (distance) C4'-P energy: -26.307 bonds (distance) P-C4' energy: -21.096 flat angles C4'-P-C4' energy: -29.008 flat angles P-C4'-P energy: -20.834 tors. eta vs tors. theta energy: -33.456 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -377.276627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.276627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.320377 (E_RNA) where: Base-Base interactions energy: -260.018 where: short stacking energy: -114.326 Base-Backbone interact. energy: -0.167 local terms energy: -117.135914 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -26.485 flat angles C4'-P-C4' energy: -22.516 flat angles P-C4'-P energy: -13.311 tors. eta vs tors. theta energy: -31.042 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: 7 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -346.428869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.428869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.497932 (E_RNA) where: Base-Base interactions energy: -228.873 where: short stacking energy: -108.990 Base-Backbone interact. energy: -0.322 local terms energy: -117.303343 where: bonds (distance) C4'-P energy: -25.177 bonds (distance) P-C4' energy: -27.405 flat angles C4'-P-C4' energy: -29.174 flat angles P-C4'-P energy: -14.601 tors. eta vs tors. theta energy: -20.946 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: 142 Temperature: 1.300000 Total energy: -329.613700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.613700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.728528 (E_RNA) where: Base-Base interactions energy: -213.639 where: short stacking energy: -98.951 Base-Backbone interact. energy: -0.265 local terms energy: -115.824588 where: bonds (distance) C4'-P energy: -22.375 bonds (distance) P-C4' energy: -25.438 flat angles C4'-P-C4' energy: -27.478 flat angles P-C4'-P energy: -13.454 tors. eta vs tors. theta energy: -27.079 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: 142 Temperature: 1.350000 Total energy: -284.100150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.100150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.419327 (E_RNA) where: Base-Base interactions energy: -182.368 where: short stacking energy: -89.822 Base-Backbone interact. energy: -0.546 local terms energy: -101.505499 where: bonds (distance) C4'-P energy: -21.818 bonds (distance) P-C4' energy: -21.375 flat angles C4'-P-C4' energy: -25.441 flat angles P-C4'-P energy: -14.273 tors. eta vs tors. theta energy: -18.598 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: 8 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -496.871928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.871928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.907376 (E_RNA) where: Base-Base interactions energy: -341.384 where: short stacking energy: -158.666 Base-Backbone interact. energy: -0.057 local terms energy: -155.465567 where: bonds (distance) C4'-P energy: -27.374 bonds (distance) P-C4' energy: -28.813 flat angles C4'-P-C4' energy: -31.074 flat angles P-C4'-P energy: -20.616 tors. eta vs tors. theta energy: -47.588 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: 2, replica: 3 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -480.335123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.335123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.441608 (E_RNA) where: Base-Base interactions energy: -336.723 where: short stacking energy: -158.346 Base-Backbone interact. energy: -0.243 local terms energy: -143.475443 where: bonds (distance) C4'-P energy: -23.418 bonds (distance) P-C4' energy: -24.171 flat angles C4'-P-C4' energy: -31.613 flat angles P-C4'-P energy: -17.053 tors. eta vs tors. theta energy: -47.221 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: 5 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -463.109751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.109751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.109751 (E_RNA) where: Base-Base interactions energy: -321.682 where: short stacking energy: -149.449 Base-Backbone interact. energy: -0.654 local terms energy: -140.773390 where: bonds (distance) C4'-P energy: -21.166 bonds (distance) P-C4' energy: -24.958 flat angles C4'-P-C4' energy: -28.040 flat angles P-C4'-P energy: -19.339 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: 4, replica: 4 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -475.125778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.125778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.145405 (E_RNA) where: Base-Base interactions energy: -322.170 where: short stacking energy: -147.372 Base-Backbone interact. energy: -0.039 local terms energy: -152.935756 where: bonds (distance) C4'-P energy: -29.000 bonds (distance) P-C4' energy: -24.813 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -21.152 tors. eta vs tors. theta energy: -47.184 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -455.262601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.262601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.316915 (E_RNA) where: Base-Base interactions energy: -321.097 where: short stacking energy: -143.900 Base-Backbone interact. energy: -0.033 local terms energy: -134.186843 where: bonds (distance) C4'-P energy: -20.470 bonds (distance) P-C4' energy: -22.891 flat angles C4'-P-C4' energy: -27.840 flat angles P-C4'-P energy: -20.673 tors. eta vs tors. theta energy: -42.313 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: 10 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -376.079046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.079046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.141403 (E_RNA) where: Base-Base interactions energy: -239.350 where: short stacking energy: -112.056 Base-Backbone interact. energy: -0.157 local terms energy: -136.634007 where: bonds (distance) C4'-P energy: -25.313 bonds (distance) P-C4' energy: -30.645 flat angles C4'-P-C4' energy: -29.472 flat angles P-C4'-P energy: -20.881 tors. eta vs tors. theta energy: -30.324 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: 143 Temperature: 1.200000 Total energy: -397.051511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.051511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.109000 (E_RNA) where: Base-Base interactions energy: -269.577 where: short stacking energy: -126.564 Base-Backbone interact. energy: -0.002 local terms energy: -127.529504 where: bonds (distance) C4'-P energy: -20.354 bonds (distance) P-C4' energy: -25.986 flat angles C4'-P-C4' energy: -27.369 flat angles P-C4'-P energy: -16.488 tors. eta vs tors. theta energy: -37.332 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -397.220718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.220718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.562627 (E_RNA) where: Base-Base interactions energy: -269.111 where: short stacking energy: -127.019 Base-Backbone interact. energy: -0.479 local terms energy: -127.972243 where: bonds (distance) C4'-P energy: -25.801 bonds (distance) P-C4' energy: -27.538 flat angles C4'-P-C4' energy: -25.350 flat angles P-C4'-P energy: -12.905 tors. eta vs tors. theta energy: -36.378 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -317.470015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.470015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.522883 (E_RNA) where: Base-Base interactions energy: -205.187 where: short stacking energy: -92.397 Base-Backbone interact. energy: 0.410 local terms energy: -112.745578 where: bonds (distance) C4'-P energy: -19.759 bonds (distance) P-C4' energy: -24.966 flat angles C4'-P-C4' energy: -28.242 flat angles P-C4'-P energy: -16.060 tors. eta vs tors. theta energy: -23.718 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: 143 Temperature: 1.350000 Total energy: -286.647407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.647407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.705589 (E_RNA) where: Base-Base interactions energy: -188.178 where: short stacking energy: -92.670 Base-Backbone interact. energy: -0.476 local terms energy: -98.051253 where: bonds (distance) C4'-P energy: -25.554 bonds (distance) P-C4' energy: -20.214 flat angles C4'-P-C4' energy: -20.585 flat angles P-C4'-P energy: -15.277 tors. eta vs tors. theta energy: -16.422 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -495.160825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.160825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.289846 (E_RNA) where: Base-Base interactions energy: -344.433 where: short stacking energy: -151.715 Base-Backbone interact. energy: -0.326 local terms energy: -150.531416 where: bonds (distance) C4'-P energy: -26.345 bonds (distance) P-C4' energy: -28.770 flat angles C4'-P-C4' energy: -31.888 flat angles P-C4'-P energy: -19.225 tors. eta vs tors. theta energy: -44.303 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: 8 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -481.121081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.121081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.142019 (E_RNA) where: Base-Base interactions energy: -326.450 where: short stacking energy: -141.206 Base-Backbone interact. energy: -0.060 local terms energy: -154.631828 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -33.704 flat angles C4'-P-C4' energy: -29.415 flat angles P-C4'-P energy: -20.161 tors. eta vs tors. theta energy: -44.181 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -472.463375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.463375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.574662 (E_RNA) where: Base-Base interactions energy: -328.278 where: short stacking energy: -151.506 Base-Backbone interact. energy: -0.305 local terms energy: -143.992092 where: bonds (distance) C4'-P energy: -27.670 bonds (distance) P-C4' energy: -26.742 flat angles C4'-P-C4' energy: -27.775 flat angles P-C4'-P energy: -18.876 tors. eta vs tors. theta energy: -42.928 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: 5 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -468.792928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.792928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.844551 (E_RNA) where: Base-Base interactions energy: -322.449 where: short stacking energy: -150.291 Base-Backbone interact. energy: 1.481 local terms energy: -147.875989 where: bonds (distance) C4'-P energy: -28.378 bonds (distance) P-C4' energy: -26.926 flat angles C4'-P-C4' energy: -30.970 flat angles P-C4'-P energy: -17.393 tors. eta vs tors. theta energy: -44.208 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: 6 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -465.186609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.186609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.274661 (E_RNA) where: Base-Base interactions energy: -321.314 where: short stacking energy: -146.866 Base-Backbone interact. energy: -0.316 local terms energy: -143.644640 where: bonds (distance) C4'-P energy: -22.999 bonds (distance) P-C4' energy: -27.308 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -21.074 tors. eta vs tors. theta energy: -42.310 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: 10 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -392.634049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.634049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.752229 (E_RNA) where: Base-Base interactions energy: -262.766 where: short stacking energy: -125.859 Base-Backbone interact. energy: -0.115 local terms energy: -129.871360 where: bonds (distance) C4'-P energy: -23.881 bonds (distance) P-C4' energy: -21.105 flat angles C4'-P-C4' energy: -29.542 flat angles P-C4'-P energy: -18.649 tors. eta vs tors. theta energy: -36.693 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -393.980613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.980613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.149438 (E_RNA) where: Base-Base interactions energy: -262.823 where: short stacking energy: -116.399 Base-Backbone interact. energy: -0.119 local terms energy: -131.207074 where: bonds (distance) C4'-P energy: -24.941 bonds (distance) P-C4' energy: -29.253 flat angles C4'-P-C4' energy: -23.084 flat angles P-C4'-P energy: -23.416 tors. eta vs tors. theta energy: -30.512 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: 2 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -375.945601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.945601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.978181 (E_RNA) where: Base-Base interactions energy: -251.962 where: short stacking energy: -110.326 Base-Backbone interact. energy: -0.115 local terms energy: -123.900775 where: bonds (distance) C4'-P energy: -20.391 bonds (distance) P-C4' energy: -20.954 flat angles C4'-P-C4' energy: -27.972 flat angles P-C4'-P energy: -21.367 tors. eta vs tors. theta energy: -33.217 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: 9 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -270.439358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.439358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.502896 (E_RNA) where: Base-Base interactions energy: -178.481 where: short stacking energy: -77.832 Base-Backbone interact. energy: 0.897 local terms energy: -92.918910 where: bonds (distance) C4'-P energy: -22.151 bonds (distance) P-C4' energy: -28.909 flat angles C4'-P-C4' energy: -20.340 flat angles P-C4'-P energy: -6.869 tors. eta vs tors. theta energy: -14.650 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: 144 Temperature: 1.350000 Total energy: -272.652568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.652568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.764653 (E_RNA) where: Base-Base interactions energy: -174.152 where: short stacking energy: -84.196 Base-Backbone interact. energy: -0.024 local terms energy: -98.589402 where: bonds (distance) C4'-P energy: -20.652 bonds (distance) P-C4' energy: -20.600 flat angles C4'-P-C4' energy: -29.377 flat angles P-C4'-P energy: -16.217 tors. eta vs tors. theta energy: -11.743 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: 145 Temperature: 0.900000 Total energy: -489.270774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.270774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.347162 (E_RNA) where: Base-Base interactions energy: -338.112 where: short stacking energy: -154.709 Base-Backbone interact. energy: -0.009 local terms energy: -151.226170 where: bonds (distance) C4'-P energy: -26.170 bonds (distance) P-C4' energy: -25.003 flat angles C4'-P-C4' energy: -30.975 flat angles P-C4'-P energy: -23.083 tors. eta vs tors. theta energy: -45.995 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: 8 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -476.462139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.462139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.462139 (E_RNA) where: Base-Base interactions energy: -329.280 where: short stacking energy: -153.767 Base-Backbone interact. energy: 0.800 local terms energy: -147.982448 where: bonds (distance) C4'-P energy: -27.356 bonds (distance) P-C4' energy: -26.355 flat angles C4'-P-C4' energy: -31.995 flat angles P-C4'-P energy: -18.388 tors. eta vs tors. theta energy: -43.889 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -469.506574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.506574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.543675 (E_RNA) where: Base-Base interactions energy: -327.812 where: short stacking energy: -148.373 Base-Backbone interact. energy: -0.516 local terms energy: -141.215475 where: bonds (distance) C4'-P energy: -24.568 bonds (distance) P-C4' energy: -28.422 flat angles C4'-P-C4' energy: -26.812 flat angles P-C4'-P energy: -17.487 tors. eta vs tors. theta energy: -43.926 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -456.051292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.051292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.198569 (E_RNA) where: Base-Base interactions energy: -316.796 where: short stacking energy: -139.653 Base-Backbone interact. energy: -0.006 local terms energy: -139.396346 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -22.933 flat angles C4'-P-C4' energy: -29.071 flat angles P-C4'-P energy: -20.653 tors. eta vs tors. theta energy: -42.354 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: 5 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -452.394651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.394651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.455084 (E_RNA) where: Base-Base interactions energy: -311.775 where: short stacking energy: -142.537 Base-Backbone interact. energy: -0.485 local terms energy: -140.194519 where: bonds (distance) C4'-P energy: -24.903 bonds (distance) P-C4' energy: -26.755 flat angles C4'-P-C4' energy: -27.251 flat angles P-C4'-P energy: -17.865 tors. eta vs tors. theta energy: -43.420 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: 145 Temperature: 1.150000 Total energy: -417.260470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.260470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.307176 (E_RNA) where: Base-Base interactions energy: -291.079 where: short stacking energy: -133.931 Base-Backbone interact. energy: 0.245 local terms energy: -126.473170 where: bonds (distance) C4'-P energy: -21.372 bonds (distance) P-C4' energy: -19.279 flat angles C4'-P-C4' energy: -28.927 flat angles P-C4'-P energy: -18.029 tors. eta vs tors. theta energy: -38.866 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: 10 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -380.482966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.482966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.730003 (E_RNA) where: Base-Base interactions energy: -265.189 where: short stacking energy: -126.117 Base-Backbone interact. energy: 0.826 local terms energy: -116.366853 where: bonds (distance) C4'-P energy: -14.789 bonds (distance) P-C4' energy: -20.336 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -21.825 tors. eta vs tors. theta energy: -28.977 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: 145 Temperature: 1.250000 Total energy: -380.911919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.911919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.022451 (E_RNA) where: Base-Base interactions energy: -261.546 where: short stacking energy: -115.369 Base-Backbone interact. energy: 0.517 local terms energy: -119.993112 where: bonds (distance) C4'-P energy: -19.485 bonds (distance) P-C4' energy: -25.689 flat angles C4'-P-C4' energy: -28.055 flat angles P-C4'-P energy: -10.830 tors. eta vs tors. theta energy: -35.933 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -274.050279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.050279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.367623 (E_RNA) where: Base-Base interactions energy: -183.981 where: short stacking energy: -86.582 Base-Backbone interact. energy: -1.555 local terms energy: -88.831967 where: bonds (distance) C4'-P energy: -20.455 bonds (distance) P-C4' energy: -21.038 flat angles C4'-P-C4' energy: -21.511 flat angles P-C4'-P energy: -11.466 tors. eta vs tors. theta energy: -14.362 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -280.856710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.856710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.856710 (E_RNA) where: Base-Base interactions energy: -185.365 where: short stacking energy: -87.287 Base-Backbone interact. energy: 1.539 local terms energy: -97.031397 where: bonds (distance) C4'-P energy: -13.598 bonds (distance) P-C4' energy: -28.930 flat angles C4'-P-C4' energy: -22.219 flat angles P-C4'-P energy: -15.310 tors. eta vs tors. theta energy: -16.974 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: 1, replica: 3 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -487.628618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.628618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.727185 (E_RNA) where: Base-Base interactions energy: -334.643 where: short stacking energy: -155.261 Base-Backbone interact. energy: -0.183 local terms energy: -152.900737 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -28.150 flat angles C4'-P-C4' energy: -31.363 flat angles P-C4'-P energy: -24.701 tors. eta vs tors. theta energy: -44.600 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: 8 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -480.293774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.293774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.511362 (E_RNA) where: Base-Base interactions energy: -329.714 where: short stacking energy: -157.693 Base-Backbone interact. energy: -0.139 local terms energy: -150.657973 where: bonds (distance) C4'-P energy: -25.372 bonds (distance) P-C4' energy: -25.025 flat angles C4'-P-C4' energy: -32.983 flat angles P-C4'-P energy: -21.978 tors. eta vs tors. theta energy: -45.300 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -466.940393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.940393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.999270 (E_RNA) where: Base-Base interactions energy: -324.731 where: short stacking energy: -135.392 Base-Backbone interact. energy: -0.052 local terms energy: -142.216485 where: bonds (distance) C4'-P energy: -24.772 bonds (distance) P-C4' energy: -21.080 flat angles C4'-P-C4' energy: -26.981 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -46.219 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: 4 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -451.784876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.784876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.801543 (E_RNA) where: Base-Base interactions energy: -313.014 where: short stacking energy: -139.022 Base-Backbone interact. energy: -0.050 local terms energy: -138.736905 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -26.396 flat angles C4'-P-C4' energy: -31.841 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: -34.736 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: 146 Temperature: 1.100000 Total energy: -440.635402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.635402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.717487 (E_RNA) where: Base-Base interactions energy: -294.985 where: short stacking energy: -126.987 Base-Backbone interact. energy: -0.048 local terms energy: -145.684990 where: bonds (distance) C4'-P energy: -27.649 bonds (distance) P-C4' energy: -31.242 flat angles C4'-P-C4' energy: -27.055 flat angles P-C4'-P energy: -18.635 tors. eta vs tors. theta energy: -41.104 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: 7 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -416.583056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.583056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.583056 (E_RNA) where: Base-Base interactions energy: -292.184 where: short stacking energy: -135.191 Base-Backbone interact. energy: -0.255 local terms energy: -124.143933 where: bonds (distance) C4'-P energy: -14.222 bonds (distance) P-C4' energy: -22.016 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -18.908 tors. eta vs tors. theta energy: -38.144 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: 7, replica: 2 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -431.057326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.057326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.264963 (E_RNA) where: Base-Base interactions energy: -291.495 where: short stacking energy: -130.943 Base-Backbone interact. energy: -0.015 local terms energy: -139.754892 where: bonds (distance) C4'-P energy: -26.146 bonds (distance) P-C4' energy: -25.164 flat angles C4'-P-C4' energy: -31.292 flat angles P-C4'-P energy: -19.620 tors. eta vs tors. theta energy: -37.533 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -370.991121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.991121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.400146 (E_RNA) where: Base-Base interactions energy: -250.123 where: short stacking energy: -118.840 Base-Backbone interact. energy: 0.046 local terms energy: -121.323419 where: bonds (distance) C4'-P energy: -24.768 bonds (distance) P-C4' energy: -26.059 flat angles C4'-P-C4' energy: -25.624 flat angles P-C4'-P energy: -10.565 tors. eta vs tors. theta energy: -34.306 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: 9, replica: 9 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -294.846893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.846893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.860107 (E_RNA) where: Base-Base interactions energy: -194.513 where: short stacking energy: -94.707 Base-Backbone interact. energy: -0.311 local terms energy: -100.036229 where: bonds (distance) C4'-P energy: -23.181 bonds (distance) P-C4' energy: -24.197 flat angles C4'-P-C4' energy: -19.229 flat angles P-C4'-P energy: -13.297 tors. eta vs tors. theta energy: -20.133 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -274.933798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.933798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.040302 (E_RNA) where: Base-Base interactions energy: -175.433 where: short stacking energy: -70.822 Base-Backbone interact. energy: -0.482 local terms energy: -99.124482 where: bonds (distance) C4'-P energy: -23.881 bonds (distance) P-C4' energy: -25.689 flat angles C4'-P-C4' energy: -22.668 flat angles P-C4'-P energy: -16.152 tors. eta vs tors. theta energy: -10.735 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: 147 Temperature: 0.900000 Total energy: -485.384542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.384542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.396125 (E_RNA) where: Base-Base interactions energy: -337.027 where: short stacking energy: -151.654 Base-Backbone interact. energy: 1.406 local terms energy: -149.775253 where: bonds (distance) C4'-P energy: -24.515 bonds (distance) P-C4' energy: -27.702 flat angles C4'-P-C4' energy: -26.864 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: -46.430 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -471.043104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.043104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.125811 (E_RNA) where: Base-Base interactions energy: -331.680 where: short stacking energy: -152.046 Base-Backbone interact. energy: -0.010 local terms energy: -139.435715 where: bonds (distance) C4'-P energy: -19.250 bonds (distance) P-C4' energy: -21.704 flat angles C4'-P-C4' energy: -33.245 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: -42.440 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: 3, replica: 6 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -478.423149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.423149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.473672 (E_RNA) where: Base-Base interactions energy: -332.764 where: short stacking energy: -156.910 Base-Backbone interact. energy: -0.313 local terms energy: -145.396107 where: bonds (distance) C4'-P energy: -25.918 bonds (distance) P-C4' energy: -22.749 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: -43.951 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -447.600642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.600642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.655513 (E_RNA) where: Base-Base interactions energy: -313.512 where: short stacking energy: -139.126 Base-Backbone interact. energy: -0.275 local terms energy: -133.868577 where: bonds (distance) C4'-P energy: -26.357 bonds (distance) P-C4' energy: -23.420 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -18.155 tors. eta vs tors. theta energy: -34.373 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: 4 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -457.095242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.095242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.127529 (E_RNA) where: Base-Base interactions energy: -306.693 where: short stacking energy: -142.827 Base-Backbone interact. energy: -0.258 local terms energy: -150.176846 where: bonds (distance) C4'-P energy: -24.304 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -25.389 tors. eta vs tors. theta energy: -44.367 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: 2 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -442.709588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.709588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.951828 (E_RNA) where: Base-Base interactions energy: -296.883 where: short stacking energy: -126.917 Base-Backbone interact. energy: -0.220 local terms energy: -145.849112 where: bonds (distance) C4'-P energy: -22.536 bonds (distance) P-C4' energy: -32.655 flat angles C4'-P-C4' energy: -29.273 flat angles P-C4'-P energy: -22.939 tors. eta vs tors. theta energy: -38.446 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: 7 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -390.595437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.595437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.664682 (E_RNA) where: Base-Base interactions energy: -263.029 where: short stacking energy: -118.766 Base-Backbone interact. energy: -0.142 local terms energy: -127.492694 where: bonds (distance) C4'-P energy: -26.481 bonds (distance) P-C4' energy: -31.752 flat angles C4'-P-C4' energy: -30.741 flat angles P-C4'-P energy: -15.759 tors. eta vs tors. theta energy: -22.760 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: 147 Temperature: 1.250000 Total energy: -377.062058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.062058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.098207 (E_RNA) where: Base-Base interactions energy: -259.580 where: short stacking energy: -113.315 Base-Backbone interact. energy: -0.452 local terms energy: -117.066484 where: bonds (distance) C4'-P energy: -22.970 bonds (distance) P-C4' energy: -25.560 flat angles C4'-P-C4' energy: -26.092 flat angles P-C4'-P energy: -15.206 tors. eta vs tors. theta energy: -27.238 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: 9 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -291.770562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.770562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.042470 (E_RNA) where: Base-Base interactions energy: -188.824 where: short stacking energy: -94.487 Base-Backbone interact. energy: -0.551 local terms energy: -102.667050 where: bonds (distance) C4'-P energy: -19.757 bonds (distance) P-C4' energy: -27.325 flat angles C4'-P-C4' energy: -18.979 flat angles P-C4'-P energy: -16.924 tors. eta vs tors. theta energy: -19.683 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -269.231388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.231388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.468208 (E_RNA) where: Base-Base interactions energy: -174.901 where: short stacking energy: -67.977 Base-Backbone interact. energy: -1.350 local terms energy: -93.217035 where: bonds (distance) C4'-P energy: -23.115 bonds (distance) P-C4' energy: -29.492 flat angles C4'-P-C4' energy: -16.940 flat angles P-C4'-P energy: -12.166 tors. eta vs tors. theta energy: -11.505 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: 8 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -487.213412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.213412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.315011 (E_RNA) where: Base-Base interactions energy: -335.259 where: short stacking energy: -154.863 Base-Backbone interact. energy: -0.472 local terms energy: -151.584611 where: bonds (distance) C4'-P energy: -24.436 bonds (distance) P-C4' energy: -27.569 flat angles C4'-P-C4' energy: -34.146 flat angles P-C4'-P energy: -17.837 tors. eta vs tors. theta energy: -47.597 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: 148 Temperature: 0.950000 Total energy: -485.550428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.550428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.642404 (E_RNA) where: Base-Base interactions energy: -329.559 where: short stacking energy: -151.798 Base-Backbone interact. energy: -0.016 local terms energy: -156.067418 where: bonds (distance) C4'-P energy: -27.194 bonds (distance) P-C4' energy: -26.382 flat angles C4'-P-C4' energy: -32.369 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -46.158 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: 6 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -475.002124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.002124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.073019 (E_RNA) where: Base-Base interactions energy: -330.347 where: short stacking energy: -151.528 Base-Backbone interact. energy: -0.469 local terms energy: -144.256482 where: bonds (distance) C4'-P energy: -21.287 bonds (distance) P-C4' energy: -21.378 flat angles C4'-P-C4' energy: -31.624 flat angles P-C4'-P energy: -26.144 tors. eta vs tors. theta energy: -43.825 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -443.143534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.143534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.214253 (E_RNA) where: Base-Base interactions energy: -308.678 where: short stacking energy: -135.071 Base-Backbone interact. energy: -0.036 local terms energy: -134.499977 where: bonds (distance) C4'-P energy: -27.803 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -27.813 flat angles P-C4'-P energy: -16.337 tors. eta vs tors. theta energy: -37.726 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: 148 Temperature: 1.100000 Total energy: -463.531431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.531431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.590583 (E_RNA) where: Base-Base interactions energy: -321.530 where: short stacking energy: -142.863 Base-Backbone interact. energy: -0.053 local terms energy: -142.007741 where: bonds (distance) C4'-P energy: -25.119 bonds (distance) P-C4' energy: -20.950 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -42.095 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: 2 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -447.998177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.998177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.037663 (E_RNA) where: Base-Base interactions energy: -308.741 where: short stacking energy: -143.704 Base-Backbone interact. energy: -0.689 local terms energy: -138.607257 where: bonds (distance) C4'-P energy: -23.695 bonds (distance) P-C4' energy: -23.876 flat angles C4'-P-C4' energy: -31.357 flat angles P-C4'-P energy: -19.291 tors. eta vs tors. theta energy: -40.388 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -399.135653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.135653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.245224 (E_RNA) where: Base-Base interactions energy: -277.028 where: short stacking energy: -136.216 Base-Backbone interact. energy: -0.014 local terms energy: -122.203375 where: bonds (distance) C4'-P energy: -19.512 bonds (distance) P-C4' energy: -24.215 flat angles C4'-P-C4' energy: -27.943 flat angles P-C4'-P energy: -14.476 tors. eta vs tors. theta energy: -36.057 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: 7 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -385.545451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.545451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.991857 (E_RNA) where: Base-Base interactions energy: -256.838 where: short stacking energy: -120.839 Base-Backbone interact. energy: -0.213 local terms energy: -128.940485 where: bonds (distance) C4'-P energy: -27.536 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -22.311 flat angles P-C4'-P energy: -21.131 tors. eta vs tors. theta energy: -34.430 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -275.774403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.774403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.896545 (E_RNA) where: Base-Base interactions energy: -179.262 where: short stacking energy: -75.464 Base-Backbone interact. energy: -0.239 local terms energy: -96.395663 where: bonds (distance) C4'-P energy: -18.116 bonds (distance) P-C4' energy: -25.982 flat angles C4'-P-C4' energy: -25.796 flat angles P-C4'-P energy: -16.248 tors. eta vs tors. theta energy: -10.254 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: 9 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -290.857479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.857479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.160332 (E_RNA) where: Base-Base interactions energy: -175.271 where: short stacking energy: -74.238 Base-Backbone interact. energy: -0.003 local terms energy: -115.886327 where: bonds (distance) C4'-P energy: -26.246 bonds (distance) P-C4' energy: -29.253 flat angles C4'-P-C4' energy: -22.718 flat angles P-C4'-P energy: -9.688 tors. eta vs tors. theta energy: -27.981 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: 1, replica: 8 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -497.861218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.861218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.944005 (E_RNA) where: Base-Base interactions energy: -340.083 where: short stacking energy: -156.018 Base-Backbone interact. energy: -0.584 local terms energy: -157.276896 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -29.280 flat angles C4'-P-C4' energy: -33.922 flat angles P-C4'-P energy: -23.212 tors. eta vs tors. theta energy: -45.490 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: 6 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -479.658953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.658953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.661860 (E_RNA) where: Base-Base interactions energy: -338.625 where: short stacking energy: -151.782 Base-Backbone interact. energy: -0.111 local terms energy: -140.925988 where: bonds (distance) C4'-P energy: -19.597 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -26.348 flat angles P-C4'-P energy: -22.027 tors. eta vs tors. theta energy: -47.319 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -464.432538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.432538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.561624 (E_RNA) where: Base-Base interactions energy: -322.036 where: short stacking energy: -148.654 Base-Backbone interact. energy: -0.296 local terms energy: -142.229363 where: bonds (distance) C4'-P energy: -25.476 bonds (distance) P-C4' energy: -24.343 flat angles C4'-P-C4' energy: -31.493 flat angles P-C4'-P energy: -18.531 tors. eta vs tors. theta energy: -42.387 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -466.771939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.771939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.771939 (E_RNA) where: Base-Base interactions energy: -329.544 where: short stacking energy: -143.800 Base-Backbone interact. energy: -0.206 local terms energy: -137.021818 where: bonds (distance) C4'-P energy: -29.139 bonds (distance) P-C4' energy: -19.432 flat angles C4'-P-C4' energy: -28.855 flat angles P-C4'-P energy: -17.035 tors. eta vs tors. theta energy: -42.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -423.858085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.858085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.922497 (E_RNA) where: Base-Base interactions energy: -282.078 where: short stacking energy: -126.989 Base-Backbone interact. energy: -0.379 local terms energy: -141.465572 where: bonds (distance) C4'-P energy: -27.401 bonds (distance) P-C4' energy: -27.051 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -17.750 tors. eta vs tors. theta energy: -39.422 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -441.959835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.959835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.086247 (E_RNA) where: Base-Base interactions energy: -302.027 where: short stacking energy: -128.887 Base-Backbone interact. energy: 0.311 local terms energy: -140.370084 where: bonds (distance) C4'-P energy: -20.204 bonds (distance) P-C4' energy: -32.444 flat angles C4'-P-C4' energy: -27.138 flat angles P-C4'-P energy: -19.656 tors. eta vs tors. theta energy: -40.928 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: 10 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -369.967504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.967504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.011824 (E_RNA) where: Base-Base interactions energy: -248.164 where: short stacking energy: -121.018 Base-Backbone interact. energy: -0.047 local terms energy: -121.800788 where: bonds (distance) C4'-P energy: -22.658 bonds (distance) P-C4' energy: -21.328 flat angles C4'-P-C4' energy: -27.295 flat angles P-C4'-P energy: -15.858 tors. eta vs tors. theta energy: -34.662 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: 7 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -360.307531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.307531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.404239 (E_RNA) where: Base-Base interactions energy: -242.876 where: short stacking energy: -115.741 Base-Backbone interact. energy: -0.193 local terms energy: -117.334243 where: bonds (distance) C4'-P energy: -21.511 bonds (distance) P-C4' energy: -22.527 flat angles C4'-P-C4' energy: -23.971 flat angles P-C4'-P energy: -20.424 tors. eta vs tors. theta energy: -28.902 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: 1 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -273.461193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.461193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.545134 (E_RNA) where: Base-Base interactions energy: -187.877 where: short stacking energy: -88.510 Base-Backbone interact. energy: -0.597 local terms energy: -85.071117 where: bonds (distance) C4'-P energy: -16.490 bonds (distance) P-C4' energy: -21.071 flat angles C4'-P-C4' energy: -25.292 flat angles P-C4'-P energy: -11.141 tors. eta vs tors. theta energy: -11.078 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: 149 Temperature: 1.350000 Total energy: -274.794840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.794840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.075553 (E_RNA) where: Base-Base interactions energy: -174.111 where: short stacking energy: -81.634 Base-Backbone interact. energy: -0.730 local terms energy: -100.234508 where: bonds (distance) C4'-P energy: -24.783 bonds (distance) P-C4' energy: -19.836 flat angles C4'-P-C4' energy: -25.716 flat angles P-C4'-P energy: -17.620 tors. eta vs tors. theta energy: -12.280 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: 150 Temperature: 0.900000 Total energy: -492.112600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.112600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.182171 (E_RNA) where: Base-Base interactions energy: -341.540 where: short stacking energy: -152.916 Base-Backbone interact. energy: -0.794 local terms energy: -149.848293 where: bonds (distance) C4'-P energy: -24.341 bonds (distance) P-C4' energy: -28.236 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -20.743 tors. eta vs tors. theta energy: -45.511 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: 8 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -505.355358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.355358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.376014 (E_RNA) where: Base-Base interactions energy: -348.223 where: short stacking energy: -153.308 Base-Backbone interact. energy: -0.103 local terms energy: -157.049351 where: bonds (distance) C4'-P energy: -26.169 bonds (distance) P-C4' energy: -30.936 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -45.875 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: 150 Temperature: 1.000000 Total energy: -465.062172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.062172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.064666 (E_RNA) where: Base-Base interactions energy: -328.967 where: short stacking energy: -143.469 Base-Backbone interact. energy: -0.924 local terms energy: -135.173717 where: bonds (distance) C4'-P energy: -21.981 bonds (distance) P-C4' energy: -26.395 flat angles C4'-P-C4' energy: -28.941 flat angles P-C4'-P energy: -14.494 tors. eta vs tors. theta energy: -43.363 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -480.519386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.519386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.610246 (E_RNA) where: Base-Base interactions energy: -334.717 where: short stacking energy: -158.551 Base-Backbone interact. energy: -1.129 local terms energy: -144.764939 where: bonds (distance) C4'-P energy: -23.616 bonds (distance) P-C4' energy: -25.390 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -20.169 tors. eta vs tors. theta energy: -44.362 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: 5 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -425.537200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.537200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.568380 (E_RNA) where: Base-Base interactions energy: -288.396 where: short stacking energy: -133.940 Base-Backbone interact. energy: -0.018 local terms energy: -137.153921 where: bonds (distance) C4'-P energy: -25.434 bonds (distance) P-C4' energy: -25.848 flat angles C4'-P-C4' energy: -22.032 flat angles P-C4'-P energy: -23.953 tors. eta vs tors. theta energy: -39.887 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: 2 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -412.707512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.707512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.882818 (E_RNA) where: Base-Base interactions energy: -272.523 where: short stacking energy: -129.621 Base-Backbone interact. energy: 0.075 local terms energy: -140.435237 where: bonds (distance) C4'-P energy: -27.915 bonds (distance) P-C4' energy: -26.685 flat angles C4'-P-C4' energy: -27.363 flat angles P-C4'-P energy: -20.436 tors. eta vs tors. theta energy: -38.038 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -396.049279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.049279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.097753 (E_RNA) where: Base-Base interactions energy: -272.528 where: short stacking energy: -121.612 Base-Backbone interact. energy: -0.274 local terms energy: -123.295821 where: bonds (distance) C4'-P energy: -20.662 bonds (distance) P-C4' energy: -25.250 flat angles C4'-P-C4' energy: -28.579 flat angles P-C4'-P energy: -14.494 tors. eta vs tors. theta energy: -34.311 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: 7 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -330.580925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.580925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.752949 (E_RNA) where: Base-Base interactions energy: -206.172 where: short stacking energy: -96.983 Base-Backbone interact. energy: -0.704 local terms energy: -123.876157 where: bonds (distance) C4'-P energy: -27.602 bonds (distance) P-C4' energy: -27.350 flat angles C4'-P-C4' energy: -26.934 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -20.554 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -276.400398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.400398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.754032 (E_RNA) where: Base-Base interactions energy: -176.800 where: short stacking energy: -71.744 Base-Backbone interact. energy: -0.489 local terms energy: -99.465556 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -26.408 flat angles C4'-P-C4' energy: -18.994 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: -11.979 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: 1 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -268.849704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.849704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.011789 (E_RNA) where: Base-Base interactions energy: -178.804 where: short stacking energy: -85.364 Base-Backbone interact. energy: 1.475 local terms energy: -91.682658 where: bonds (distance) C4'-P energy: -27.532 bonds (distance) P-C4' energy: -17.424 flat angles C4'-P-C4' energy: -19.232 flat angles P-C4'-P energy: -12.581 tors. eta vs tors. theta energy: -14.913 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -488.076947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.076947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.090543 (E_RNA) where: Base-Base interactions energy: -330.955 where: short stacking energy: -152.580 Base-Backbone interact. energy: -0.004 local terms energy: -157.131923 where: bonds (distance) C4'-P energy: -25.959 bonds (distance) P-C4' energy: -30.163 flat angles C4'-P-C4' energy: -32.600 flat angles P-C4'-P energy: -21.235 tors. eta vs tors. theta energy: -47.175 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: 151 Temperature: 0.950000 Total energy: -469.159289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.159289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.176996 (E_RNA) where: Base-Base interactions energy: -328.449 where: short stacking energy: -152.135 Base-Backbone interact. energy: -0.273 local terms energy: -140.454328 where: bonds (distance) C4'-P energy: -26.381 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -26.966 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -40.921 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: 8 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -474.188041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.188041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.209498 (E_RNA) where: Base-Base interactions energy: -322.648 where: short stacking energy: -145.286 Base-Backbone interact. energy: -0.881 local terms energy: -150.680775 where: bonds (distance) C4'-P energy: -24.747 bonds (distance) P-C4' energy: -25.332 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -22.741 tors. eta vs tors. theta energy: -47.510 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -470.326085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.326085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.326085 (E_RNA) where: Base-Base interactions energy: -323.908 where: short stacking energy: -153.776 Base-Backbone interact. energy: -0.010 local terms energy: -146.408324 where: bonds (distance) C4'-P energy: -25.687 bonds (distance) P-C4' energy: -22.094 flat angles C4'-P-C4' energy: -27.704 flat angles P-C4'-P energy: -24.896 tors. eta vs tors. theta energy: -46.029 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: 5, replica: 5 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -418.872387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.872387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.048849 (E_RNA) where: Base-Base interactions energy: -276.736 where: short stacking energy: -129.665 Base-Backbone interact. energy: -0.342 local terms energy: -141.970685 where: bonds (distance) C4'-P energy: -22.431 bonds (distance) P-C4' energy: -25.707 flat angles C4'-P-C4' energy: -32.157 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: -38.535 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: 10 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -398.028260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.028260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.058788 (E_RNA) where: Base-Base interactions energy: -262.232 where: short stacking energy: -125.157 Base-Backbone interact. energy: -0.065 local terms energy: -135.761400 where: bonds (distance) C4'-P energy: -26.147 bonds (distance) P-C4' energy: -29.355 flat angles C4'-P-C4' energy: -27.881 flat angles P-C4'-P energy: -18.286 tors. eta vs tors. theta energy: -34.093 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -396.587328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.587328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.948190 (E_RNA) where: Base-Base interactions energy: -274.160 where: short stacking energy: -122.939 Base-Backbone interact. energy: -0.805 local terms energy: -121.983639 where: bonds (distance) C4'-P energy: -22.958 bonds (distance) P-C4' energy: -22.629 flat angles C4'-P-C4' energy: -26.529 flat angles P-C4'-P energy: -16.431 tors. eta vs tors. theta energy: -33.438 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -346.197840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.197840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.197840 (E_RNA) where: Base-Base interactions energy: -242.133 where: short stacking energy: -105.833 Base-Backbone interact. energy: -0.361 local terms energy: -103.704579 where: bonds (distance) C4'-P energy: -21.609 bonds (distance) P-C4' energy: -16.633 flat angles C4'-P-C4' energy: -25.040 flat angles P-C4'-P energy: -17.775 tors. eta vs tors. theta energy: -22.648 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: 9, replica: 9 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -308.308345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.308345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.389036 (E_RNA) where: Base-Base interactions energy: -213.493 where: short stacking energy: -93.034 Base-Backbone interact. energy: 0.119 local terms energy: -95.015278 where: bonds (distance) C4'-P energy: -23.136 bonds (distance) P-C4' energy: -23.143 flat angles C4'-P-C4' energy: -19.763 flat angles P-C4'-P energy: -5.577 tors. eta vs tors. theta energy: -23.396 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: 1 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -273.016966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.016966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.201126 (E_RNA) where: Base-Base interactions energy: -176.391 where: short stacking energy: -80.650 Base-Backbone interact. energy: -0.372 local terms energy: -96.438384 where: bonds (distance) C4'-P energy: -27.304 bonds (distance) P-C4' energy: -29.612 flat angles C4'-P-C4' energy: -18.097 flat angles P-C4'-P energy: -5.539 tors. eta vs tors. theta energy: -15.885 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -482.680834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.680834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.743943 (E_RNA) where: Base-Base interactions energy: -329.869 where: short stacking energy: -154.818 Base-Backbone interact. energy: -0.212 local terms energy: -152.662905 where: bonds (distance) C4'-P energy: -24.718 bonds (distance) P-C4' energy: -30.071 flat angles C4'-P-C4' energy: -31.286 flat angles P-C4'-P energy: -24.234 tors. eta vs tors. theta energy: -42.354 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -480.463518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.463518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.533644 (E_RNA) where: Base-Base interactions energy: -322.716 where: short stacking energy: -154.047 Base-Backbone interact. energy: -1.020 local terms energy: -156.797600 where: bonds (distance) C4'-P energy: -23.679 bonds (distance) P-C4' energy: -31.645 flat angles C4'-P-C4' energy: -29.521 flat angles P-C4'-P energy: -25.087 tors. eta vs tors. theta energy: -46.865 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: 3 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -471.977669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.977669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.434358 (E_RNA) where: Base-Base interactions energy: -325.766 where: short stacking energy: -157.201 Base-Backbone interact. energy: -0.009 local terms energy: -146.659974 where: bonds (distance) C4'-P energy: -25.616 bonds (distance) P-C4' energy: -19.903 flat angles C4'-P-C4' energy: -31.450 flat angles P-C4'-P energy: -22.532 tors. eta vs tors. theta energy: -47.159 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: 4, replica: 8 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -460.479937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.479937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.702699 (E_RNA) where: Base-Base interactions energy: -316.657 where: short stacking energy: -145.192 Base-Backbone interact. energy: -0.008 local terms energy: -144.037880 where: bonds (distance) C4'-P energy: -27.970 bonds (distance) P-C4' energy: -27.877 flat angles C4'-P-C4' energy: -23.477 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -42.530 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -443.279377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.279377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.301247 (E_RNA) where: Base-Base interactions energy: -308.523 where: short stacking energy: -139.223 Base-Backbone interact. energy: -0.045 local terms energy: -134.733623 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -29.957 flat angles C4'-P-C4' energy: -24.866 flat angles P-C4'-P energy: -17.741 tors. eta vs tors. theta energy: -37.856 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -398.031521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.031521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.256042 (E_RNA) where: Base-Base interactions energy: -277.660 where: short stacking energy: -121.692 Base-Backbone interact. energy: -0.165 local terms energy: -120.430765 where: bonds (distance) C4'-P energy: -19.888 bonds (distance) P-C4' energy: -21.474 flat angles C4'-P-C4' energy: -23.561 flat angles P-C4'-P energy: -20.890 tors. eta vs tors. theta energy: -34.619 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: 7, replica: 2 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -408.403882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.403882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.709981 (E_RNA) where: Base-Base interactions energy: -282.494 where: short stacking energy: -131.906 Base-Backbone interact. energy: -0.805 local terms energy: -125.411050 where: bonds (distance) C4'-P energy: -27.984 bonds (distance) P-C4' energy: -12.961 flat angles C4'-P-C4' energy: -24.258 flat angles P-C4'-P energy: -18.991 tors. eta vs tors. theta energy: -41.217 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: 8, replica: 7 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -346.911485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.911485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.992605 (E_RNA) where: Base-Base interactions energy: -245.314 where: short stacking energy: -105.120 Base-Backbone interact. energy: -0.202 local terms energy: -101.477306 where: bonds (distance) C4'-P energy: -20.218 bonds (distance) P-C4' energy: -20.549 flat angles C4'-P-C4' energy: -28.665 flat angles P-C4'-P energy: -8.319 tors. eta vs tors. theta energy: -23.726 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: 1 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -299.276639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.276639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.506560 (E_RNA) where: Base-Base interactions energy: -189.727 where: short stacking energy: -85.363 Base-Backbone interact. energy: -0.693 local terms energy: -109.086675 where: bonds (distance) C4'-P energy: -17.626 bonds (distance) P-C4' energy: -25.179 flat angles C4'-P-C4' energy: -26.763 flat angles P-C4'-P energy: -20.256 tors. eta vs tors. theta energy: -19.262 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: 9 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -300.457705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.457705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.457705 (E_RNA) where: Base-Base interactions energy: -199.042 where: short stacking energy: -82.372 Base-Backbone interact. energy: -0.213 local terms energy: -101.202215 where: bonds (distance) C4'-P energy: -17.511 bonds (distance) P-C4' energy: -24.948 flat angles C4'-P-C4' energy: -18.826 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -18.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -488.759910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.759910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.847789 (E_RNA) where: Base-Base interactions energy: -333.410 where: short stacking energy: -151.502 Base-Backbone interact. energy: -0.051 local terms energy: -155.387216 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -24.857 flat angles C4'-P-C4' energy: -33.197 flat angles P-C4'-P energy: -24.586 tors. eta vs tors. theta energy: -46.485 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: 3 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -477.307490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.307490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.505585 (E_RNA) where: Base-Base interactions energy: -320.403 where: short stacking energy: -153.312 Base-Backbone interact. energy: -0.232 local terms energy: -156.871376 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -30.082 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -26.920 tors. eta vs tors. theta energy: -44.609 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: 3, replica: 6 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -465.245574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.245574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.256434 (E_RNA) where: Base-Base interactions energy: -331.621 where: short stacking energy: -152.601 Base-Backbone interact. energy: -0.313 local terms energy: -133.322308 where: bonds (distance) C4'-P energy: -22.908 bonds (distance) P-C4' energy: -16.221 flat angles C4'-P-C4' energy: -29.336 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -43.438 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -468.701285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.701285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.789880 (E_RNA) where: Base-Base interactions energy: -325.059 where: short stacking energy: -142.588 Base-Backbone interact. energy: -0.066 local terms energy: -143.664641 where: bonds (distance) C4'-P energy: -25.976 bonds (distance) P-C4' energy: -20.957 flat angles C4'-P-C4' energy: -28.222 flat angles P-C4'-P energy: -28.281 tors. eta vs tors. theta energy: -40.228 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -424.918828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.918828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.932646 (E_RNA) where: Base-Base interactions energy: -287.790 where: short stacking energy: -122.117 Base-Backbone interact. energy: -0.907 local terms energy: -136.235515 where: bonds (distance) C4'-P energy: -23.729 bonds (distance) P-C4' energy: -26.533 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -22.552 tors. eta vs tors. theta energy: -32.665 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: 2 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -402.082519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.082519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.514888 (E_RNA) where: Base-Base interactions energy: -271.425 where: short stacking energy: -122.503 Base-Backbone interact. energy: -0.299 local terms energy: -130.790405 where: bonds (distance) C4'-P energy: -21.439 bonds (distance) P-C4' energy: -20.167 flat angles C4'-P-C4' energy: -31.964 flat angles P-C4'-P energy: -17.635 tors. eta vs tors. theta energy: -39.585 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: 7, replica: 10 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -395.162531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.162531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.462301 (E_RNA) where: Base-Base interactions energy: -275.690 where: short stacking energy: -121.011 Base-Backbone interact. energy: -0.868 local terms energy: -118.904189 where: bonds (distance) C4'-P energy: -19.174 bonds (distance) P-C4' energy: -22.494 flat angles C4'-P-C4' energy: -22.328 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -32.930 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: 7 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -339.567507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.567507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.626134 (E_RNA) where: Base-Base interactions energy: -224.037 where: short stacking energy: -106.541 Base-Backbone interact. energy: 1.354 local terms energy: -116.942956 where: bonds (distance) C4'-P energy: -22.209 bonds (distance) P-C4' energy: -27.224 flat angles C4'-P-C4' energy: -23.697 flat angles P-C4'-P energy: -18.784 tors. eta vs tors. theta energy: -25.030 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: 153 Temperature: 1.300000 Total energy: -315.642509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.642509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.050907 (E_RNA) where: Base-Base interactions energy: -214.370 where: short stacking energy: -103.717 Base-Backbone interact. energy: -0.315 local terms energy: -101.366581 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -21.817 flat angles C4'-P-C4' energy: -22.053 flat angles P-C4'-P energy: -12.377 tors. eta vs tors. theta energy: -20.963 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -306.853993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.853993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.889539 (E_RNA) where: Base-Base interactions energy: -217.832 where: short stacking energy: -94.273 Base-Backbone interact. energy: -0.486 local terms energy: -88.571168 where: bonds (distance) C4'-P energy: -15.218 bonds (distance) P-C4' energy: -12.688 flat angles C4'-P-C4' energy: -24.660 flat angles P-C4'-P energy: -19.435 tors. eta vs tors. theta energy: -16.570 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -480.810392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.810392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.867537 (E_RNA) where: Base-Base interactions energy: -331.552 where: short stacking energy: -154.918 Base-Backbone interact. energy: -0.629 local terms energy: -148.687218 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -27.799 flat angles C4'-P-C4' energy: -36.021 flat angles P-C4'-P energy: -19.967 tors. eta vs tors. theta energy: -42.479 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -487.525405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.525405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.640638 (E_RNA) where: Base-Base interactions energy: -340.325 where: short stacking energy: -147.521 Base-Backbone interact. energy: -0.817 local terms energy: -146.498622 where: bonds (distance) C4'-P energy: -20.740 bonds (distance) P-C4' energy: -26.693 flat angles C4'-P-C4' energy: -31.683 flat angles P-C4'-P energy: -22.430 tors. eta vs tors. theta energy: -44.952 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -474.679395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.679395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.771698 (E_RNA) where: Base-Base interactions energy: -323.430 where: short stacking energy: -152.346 Base-Backbone interact. energy: -0.301 local terms energy: -151.041470 where: bonds (distance) C4'-P energy: -27.219 bonds (distance) P-C4' energy: -27.696 flat angles C4'-P-C4' energy: -28.267 flat angles P-C4'-P energy: -21.376 tors. eta vs tors. theta energy: -46.483 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -462.082174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.082174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.194680 (E_RNA) where: Base-Base interactions energy: -313.626 where: short stacking energy: -146.897 Base-Backbone interact. energy: -0.687 local terms energy: -147.881397 where: bonds (distance) C4'-P energy: -25.339 bonds (distance) P-C4' energy: -23.225 flat angles C4'-P-C4' energy: -30.254 flat angles P-C4'-P energy: -20.854 tors. eta vs tors. theta energy: -48.210 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: 154 Temperature: 1.100000 Total energy: -437.819708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.819708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.863831 (E_RNA) where: Base-Base interactions energy: -316.042 where: short stacking energy: -133.758 Base-Backbone interact. energy: -0.120 local terms energy: -121.701999 where: bonds (distance) C4'-P energy: -22.892 bonds (distance) P-C4' energy: -18.648 flat angles C4'-P-C4' energy: -24.994 flat angles P-C4'-P energy: -16.760 tors. eta vs tors. theta energy: -38.408 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: 154 Temperature: 1.150000 Total energy: -450.615557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.615557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.720154 (E_RNA) where: Base-Base interactions energy: -307.809 where: short stacking energy: -143.607 Base-Backbone interact. energy: -0.007 local terms energy: -142.903703 where: bonds (distance) C4'-P energy: -21.932 bonds (distance) P-C4' energy: -26.418 flat angles C4'-P-C4' energy: -29.401 flat angles P-C4'-P energy: -18.212 tors. eta vs tors. theta energy: -46.941 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: 154 Temperature: 1.200000 Total energy: -327.354288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.354288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.492761 (E_RNA) where: Base-Base interactions energy: -229.640 where: short stacking energy: -102.068 Base-Backbone interact. energy: -0.208 local terms energy: -97.645079 where: bonds (distance) C4'-P energy: -27.389 bonds (distance) P-C4' energy: -20.012 flat angles C4'-P-C4' energy: -22.973 flat angles P-C4'-P energy: -13.300 tors. eta vs tors. theta energy: -13.972 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: 10 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -342.766695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.766695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.953410 (E_RNA) where: Base-Base interactions energy: -228.183 where: short stacking energy: -102.652 Base-Backbone interact. energy: -0.481 local terms energy: -114.288554 where: bonds (distance) C4'-P energy: -30.536 bonds (distance) P-C4' energy: -20.121 flat angles C4'-P-C4' energy: -27.691 flat angles P-C4'-P energy: -17.763 tors. eta vs tors. theta energy: -18.178 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -321.709573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.709573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.014608 (E_RNA) where: Base-Base interactions energy: -215.492 where: short stacking energy: -98.892 Base-Backbone interact. energy: -0.630 local terms energy: -105.893061 where: bonds (distance) C4'-P energy: -23.140 bonds (distance) P-C4' energy: -21.899 flat angles C4'-P-C4' energy: -23.989 flat angles P-C4'-P energy: -19.229 tors. eta vs tors. theta energy: -17.636 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: 154 Temperature: 1.350000 Total energy: -290.053174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.053174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.671402 (E_RNA) where: Base-Base interactions energy: -183.004 where: short stacking energy: -82.114 Base-Backbone interact. energy: 1.897 local terms energy: -109.563801 where: bonds (distance) C4'-P energy: -24.742 bonds (distance) P-C4' energy: -23.821 flat angles C4'-P-C4' energy: -27.623 flat angles P-C4'-P energy: -10.875 tors. eta vs tors. theta energy: -22.503 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -494.986954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.986954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.996396 (E_RNA) where: Base-Base interactions energy: -338.459 where: short stacking energy: -162.760 Base-Backbone interact. energy: -0.113 local terms energy: -156.423603 where: bonds (distance) C4'-P energy: -28.581 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -31.992 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -48.275 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: 4 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -487.494451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.494451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.509061 (E_RNA) where: Base-Base interactions energy: -334.171 where: short stacking energy: -154.024 Base-Backbone interact. energy: -0.087 local terms energy: -153.250776 where: bonds (distance) C4'-P energy: -25.198 bonds (distance) P-C4' energy: -23.076 flat angles C4'-P-C4' energy: -34.324 flat angles P-C4'-P energy: -23.438 tors. eta vs tors. theta energy: -47.214 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -476.477505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.477505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.504379 (E_RNA) where: Base-Base interactions energy: -329.734 where: short stacking energy: -147.714 Base-Backbone interact. energy: -0.062 local terms energy: -146.708955 where: bonds (distance) C4'-P energy: -26.147 bonds (distance) P-C4' energy: -26.163 flat angles C4'-P-C4' energy: -28.610 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: -44.525 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -465.278237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.278237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.294650 (E_RNA) where: Base-Base interactions energy: -315.563 where: short stacking energy: -132.744 Base-Backbone interact. energy: -0.010 local terms energy: -149.722197 where: bonds (distance) C4'-P energy: -26.788 bonds (distance) P-C4' energy: -30.142 flat angles C4'-P-C4' energy: -28.467 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -42.129 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -465.969050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.969050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.383990 (E_RNA) where: Base-Base interactions energy: -318.995 where: short stacking energy: -153.761 Base-Backbone interact. energy: -0.003 local terms energy: -147.386923 where: bonds (distance) C4'-P energy: -24.917 bonds (distance) P-C4' energy: -21.464 flat angles C4'-P-C4' energy: -34.734 flat angles P-C4'-P energy: -25.204 tors. eta vs tors. theta energy: -41.069 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -438.516983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.516983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.522512 (E_RNA) where: Base-Base interactions energy: -296.527 where: short stacking energy: -133.449 Base-Backbone interact. energy: -0.134 local terms energy: -141.860843 where: bonds (distance) C4'-P energy: -27.022 bonds (distance) P-C4' energy: -29.729 flat angles C4'-P-C4' energy: -28.703 flat angles P-C4'-P energy: -17.877 tors. eta vs tors. theta energy: -38.530 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -373.024605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.024605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.096384 (E_RNA) where: Base-Base interactions energy: -251.982 where: short stacking energy: -100.882 Base-Backbone interact. energy: -0.084 local terms energy: -121.031315 where: bonds (distance) C4'-P energy: -24.795 bonds (distance) P-C4' energy: -30.835 flat angles C4'-P-C4' energy: -18.848 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -25.821 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -335.198724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.198724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.249201 (E_RNA) where: Base-Base interactions energy: -220.726 where: short stacking energy: -99.923 Base-Backbone interact. energy: -0.224 local terms energy: -114.299109 where: bonds (distance) C4'-P energy: -20.557 bonds (distance) P-C4' energy: -26.246 flat angles C4'-P-C4' energy: -24.387 flat angles P-C4'-P energy: -16.692 tors. eta vs tors. theta energy: -26.417 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: 10 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -310.116083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.116083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.347752 (E_RNA) where: Base-Base interactions energy: -213.984 where: short stacking energy: -98.303 Base-Backbone interact. energy: -0.996 local terms energy: -95.368170 where: bonds (distance) C4'-P energy: -25.061 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -24.211 flat angles P-C4'-P energy: -9.052 tors. eta vs tors. theta energy: -21.861 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: 1 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -292.910207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.910207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.944551 (E_RNA) where: Base-Base interactions energy: -182.185 where: short stacking energy: -82.522 Base-Backbone interact. energy: -0.647 local terms energy: -110.113277 where: bonds (distance) C4'-P energy: -18.413 bonds (distance) P-C4' energy: -25.524 flat angles C4'-P-C4' energy: -27.819 flat angles P-C4'-P energy: -18.921 tors. eta vs tors. theta energy: -19.436 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: 4 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -491.540456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.540456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.612146 (E_RNA) where: Base-Base interactions energy: -333.920 where: short stacking energy: -158.852 Base-Backbone interact. energy: -1.504 local terms energy: -156.188520 where: bonds (distance) C4'-P energy: -26.584 bonds (distance) P-C4' energy: -23.396 flat angles C4'-P-C4' energy: -33.010 flat angles P-C4'-P energy: -24.780 tors. eta vs tors. theta energy: -48.418 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: 3 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -486.329234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.329234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.329234 (E_RNA) where: Base-Base interactions energy: -325.179 where: short stacking energy: -153.632 Base-Backbone interact. energy: -0.808 local terms energy: -160.342278 where: bonds (distance) C4'-P energy: -26.981 bonds (distance) P-C4' energy: -29.144 flat angles C4'-P-C4' energy: -32.755 flat angles P-C4'-P energy: -25.034 tors. eta vs tors. theta energy: -46.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -464.731250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.731250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.760827 (E_RNA) where: Base-Base interactions energy: -321.760 where: short stacking energy: -146.237 Base-Backbone interact. energy: -0.009 local terms energy: -142.991537 where: bonds (distance) C4'-P energy: -27.226 bonds (distance) P-C4' energy: -26.605 flat angles C4'-P-C4' energy: -32.262 flat angles P-C4'-P energy: -15.617 tors. eta vs tors. theta energy: -41.282 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: 156 Temperature: 1.050000 Total energy: -470.339349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.339349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.355038 (E_RNA) where: Base-Base interactions energy: -325.965 where: short stacking energy: -143.019 Base-Backbone interact. energy: -0.084 local terms energy: -144.306509 where: bonds (distance) C4'-P energy: -27.454 bonds (distance) P-C4' energy: -29.046 flat angles C4'-P-C4' energy: -26.368 flat angles P-C4'-P energy: -18.737 tors. eta vs tors. theta energy: -42.701 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -464.936217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.936217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.081984 (E_RNA) where: Base-Base interactions energy: -313.099 where: short stacking energy: -145.241 Base-Backbone interact. energy: 0.847 local terms energy: -152.830515 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -27.357 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -24.975 tors. eta vs tors. theta energy: -44.725 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: 5 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -408.198161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.198161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.246204 (E_RNA) where: Base-Base interactions energy: -279.876 where: short stacking energy: -124.903 Base-Backbone interact. energy: -0.591 local terms energy: -127.778722 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -27.481 flat angles C4'-P-C4' energy: -24.390 flat angles P-C4'-P energy: -15.884 tors. eta vs tors. theta energy: -33.486 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: 156 Temperature: 1.200000 Total energy: -327.535583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.535583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.555484 (E_RNA) where: Base-Base interactions energy: -231.660 where: short stacking energy: -105.977 Base-Backbone interact. energy: 2.772 local terms energy: -98.667372 where: bonds (distance) C4'-P energy: -17.008 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -26.291 flat angles P-C4'-P energy: -10.366 tors. eta vs tors. theta energy: -20.140 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: 7 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -337.344924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.344924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.355115 (E_RNA) where: Base-Base interactions energy: -229.294 where: short stacking energy: -101.032 Base-Backbone interact. energy: -0.063 local terms energy: -107.997767 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -23.075 flat angles C4'-P-C4' energy: -20.655 flat angles P-C4'-P energy: -15.632 tors. eta vs tors. theta energy: -24.483 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: 1 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -310.039300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.039300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.072146 (E_RNA) where: Base-Base interactions energy: -211.936 where: short stacking energy: -94.165 Base-Backbone interact. energy: -0.376 local terms energy: -97.760150 where: bonds (distance) C4'-P energy: -15.924 bonds (distance) P-C4' energy: -24.902 flat angles C4'-P-C4' energy: -19.037 flat angles P-C4'-P energy: -15.457 tors. eta vs tors. theta energy: -22.440 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -298.193859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.193859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.265731 (E_RNA) where: Base-Base interactions energy: -197.480 where: short stacking energy: -89.327 Base-Backbone interact. energy: -0.352 local terms energy: -100.434387 where: bonds (distance) C4'-P energy: -17.988 bonds (distance) P-C4' energy: -22.702 flat angles C4'-P-C4' energy: -22.755 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -16.872 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -491.734143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.734143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.738124 (E_RNA) where: Base-Base interactions energy: -335.916 where: short stacking energy: -156.422 Base-Backbone interact. energy: -0.092 local terms energy: -155.730600 where: bonds (distance) C4'-P energy: -28.129 bonds (distance) P-C4' energy: -26.111 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -46.400 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: 8 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -478.931984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.931984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.967116 (E_RNA) where: Base-Base interactions energy: -326.421 where: short stacking energy: -145.431 Base-Backbone interact. energy: -0.080 local terms energy: -152.465987 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -28.793 flat angles C4'-P-C4' energy: -30.179 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: -41.558 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -472.179997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.179997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.193948 (E_RNA) where: Base-Base interactions energy: -327.038 where: short stacking energy: -150.525 Base-Backbone interact. energy: -0.233 local terms energy: -144.923427 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -27.757 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -22.887 tors. eta vs tors. theta energy: -40.067 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: 6 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -467.841484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.841484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.861184 (E_RNA) where: Base-Base interactions energy: -322.226 where: short stacking energy: -143.009 Base-Backbone interact. energy: -0.861 local terms energy: -144.773739 where: bonds (distance) C4'-P energy: -26.630 bonds (distance) P-C4' energy: -24.959 flat angles C4'-P-C4' energy: -31.852 flat angles P-C4'-P energy: -19.415 tors. eta vs tors. theta energy: -41.917 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: 2 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -446.168150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.168150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.170644 (E_RNA) where: Base-Base interactions energy: -313.831 where: short stacking energy: -133.943 Base-Backbone interact. energy: -0.362 local terms energy: -131.977483 where: bonds (distance) C4'-P energy: -23.641 bonds (distance) P-C4' energy: -21.455 flat angles C4'-P-C4' energy: -32.599 flat angles P-C4'-P energy: -18.075 tors. eta vs tors. theta energy: -36.208 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: 9 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -356.624969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.624969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.754086 (E_RNA) where: Base-Base interactions energy: -225.831 where: short stacking energy: -108.576 Base-Backbone interact. energy: -0.121 local terms energy: -130.802353 where: bonds (distance) C4'-P energy: -24.879 bonds (distance) P-C4' energy: -25.490 flat angles C4'-P-C4' energy: -27.638 flat angles P-C4'-P energy: -24.616 tors. eta vs tors. theta energy: -28.178 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -382.963665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.963665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.987970 (E_RNA) where: Base-Base interactions energy: -257.970 where: short stacking energy: -114.937 Base-Backbone interact. energy: -1.370 local terms energy: -123.648013 where: bonds (distance) C4'-P energy: -21.840 bonds (distance) P-C4' energy: -27.159 flat angles C4'-P-C4' energy: -23.483 flat angles P-C4'-P energy: -22.519 tors. eta vs tors. theta energy: -28.646 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -333.199902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.199902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.294029 (E_RNA) where: Base-Base interactions energy: -217.957 where: short stacking energy: -102.636 Base-Backbone interact. energy: -1.036 local terms energy: -114.300504 where: bonds (distance) C4'-P energy: -27.370 bonds (distance) P-C4' energy: -20.600 flat angles C4'-P-C4' energy: -27.144 flat angles P-C4'-P energy: -16.430 tors. eta vs tors. theta energy: -22.756 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -310.257839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.257839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.379241 (E_RNA) where: Base-Base interactions energy: -200.836 where: short stacking energy: -93.657 Base-Backbone interact. energy: -0.648 local terms energy: -108.895160 where: bonds (distance) C4'-P energy: -25.463 bonds (distance) P-C4' energy: -19.450 flat angles C4'-P-C4' energy: -26.414 flat angles P-C4'-P energy: -16.855 tors. eta vs tors. theta energy: -20.713 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: 10 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -294.499407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.499407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.499407 (E_RNA) where: Base-Base interactions energy: -191.671 where: short stacking energy: -96.060 Base-Backbone interact. energy: -0.088 local terms energy: -102.740145 where: bonds (distance) C4'-P energy: -12.695 bonds (distance) P-C4' energy: -23.909 flat angles C4'-P-C4' energy: -23.506 flat angles P-C4'-P energy: -14.361 tors. eta vs tors. theta energy: -28.269 Dist. restrs. and SS energy: 0.000 (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: 158 Temperature: 0.900000 Total energy: -493.667574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.667574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.667574 (E_RNA) where: Base-Base interactions energy: -346.607 where: short stacking energy: -158.253 Base-Backbone interact. energy: -0.389 local terms energy: -146.670969 where: bonds (distance) C4'-P energy: -21.489 bonds (distance) P-C4' energy: -28.220 flat angles C4'-P-C4' energy: -33.041 flat angles P-C4'-P energy: -19.154 tors. eta vs tors. theta energy: -44.766 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -484.485772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.485772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.530715 (E_RNA) where: Base-Base interactions energy: -331.167 where: short stacking energy: -152.525 Base-Backbone interact. energy: -0.281 local terms energy: -153.082402 where: bonds (distance) C4'-P energy: -29.701 bonds (distance) P-C4' energy: -26.063 flat angles C4'-P-C4' energy: -31.172 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -44.582 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -474.440133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.440133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.844276 (E_RNA) where: Base-Base interactions energy: -321.538 where: short stacking energy: -146.101 Base-Backbone interact. energy: -0.003 local terms energy: -153.303042 where: bonds (distance) C4'-P energy: -24.940 bonds (distance) P-C4' energy: -30.593 flat angles C4'-P-C4' energy: -28.132 flat angles P-C4'-P energy: -23.563 tors. eta vs tors. theta energy: -46.075 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -465.646624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.646624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.711796 (E_RNA) where: Base-Base interactions energy: -322.219 where: short stacking energy: -147.729 Base-Backbone interact. energy: -0.351 local terms energy: -143.141677 where: bonds (distance) C4'-P energy: -24.663 bonds (distance) P-C4' energy: -25.034 flat angles C4'-P-C4' energy: -26.464 flat angles P-C4'-P energy: -24.040 tors. eta vs tors. theta energy: -42.941 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: 158 Temperature: 1.100000 Total energy: -444.946995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.946995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.982252 (E_RNA) where: Base-Base interactions energy: -306.603 where: short stacking energy: -132.738 Base-Backbone interact. energy: -0.044 local terms energy: -138.334472 where: bonds (distance) C4'-P energy: -27.093 bonds (distance) P-C4' energy: -28.125 flat angles C4'-P-C4' energy: -26.353 flat angles P-C4'-P energy: -18.487 tors. eta vs tors. theta energy: -38.277 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: 158 Temperature: 1.150000 Total energy: -312.738575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.738575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.847013 (E_RNA) where: Base-Base interactions energy: -204.820 where: short stacking energy: -97.863 Base-Backbone interact. energy: -0.006 local terms energy: -108.020552 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -23.661 flat angles C4'-P-C4' energy: -20.695 flat angles P-C4'-P energy: -20.121 tors. eta vs tors. theta energy: -18.738 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: 1 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -336.109811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.109811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.177986 (E_RNA) where: Base-Base interactions energy: -216.974 where: short stacking energy: -101.450 Base-Backbone interact. energy: -0.777 local terms energy: -118.426798 where: bonds (distance) C4'-P energy: -26.478 bonds (distance) P-C4' energy: -22.789 flat angles C4'-P-C4' energy: -25.024 flat angles P-C4'-P energy: -21.983 tors. eta vs tors. theta energy: -22.153 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -364.748851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.748851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.974830 (E_RNA) where: Base-Base interactions energy: -248.513 where: short stacking energy: -108.656 Base-Backbone interact. energy: -0.122 local terms energy: -116.339631 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -22.470 flat angles C4'-P-C4' energy: -25.860 flat angles P-C4'-P energy: -14.471 tors. eta vs tors. theta energy: -28.094 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -299.157477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.157477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.408820 (E_RNA) where: Base-Base interactions energy: -189.189 where: short stacking energy: -81.639 Base-Backbone interact. energy: -0.555 local terms energy: -109.665077 where: bonds (distance) C4'-P energy: -16.544 bonds (distance) P-C4' energy: -28.150 flat angles C4'-P-C4' energy: -24.599 flat angles P-C4'-P energy: -17.802 tors. eta vs tors. theta energy: -22.569 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -321.864863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.864863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.035764 (E_RNA) where: Base-Base interactions energy: -218.777 where: short stacking energy: -100.389 Base-Backbone interact. energy: -1.438 local terms energy: -101.820919 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -20.378 flat angles C4'-P-C4' energy: -23.628 flat angles P-C4'-P energy: -11.544 tors. eta vs tors. theta energy: -21.398 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -498.430015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.430015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.482014 (E_RNA) where: Base-Base interactions energy: -335.400 where: short stacking energy: -155.370 Base-Backbone interact. energy: -0.056 local terms energy: -163.026788 where: bonds (distance) C4'-P energy: -30.422 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -27.548 tors. eta vs tors. theta energy: -46.767 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: 6 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -480.039451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.039451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.068997 (E_RNA) where: Base-Base interactions energy: -333.024 where: short stacking energy: -153.017 Base-Backbone interact. energy: -0.095 local terms energy: -146.950269 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -27.416 flat angles C4'-P-C4' energy: -29.754 flat angles P-C4'-P energy: -19.525 tors. eta vs tors. theta energy: -45.519 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: 159 Temperature: 1.000000 Total energy: -478.154384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.154384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.190529 (E_RNA) where: Base-Base interactions energy: -317.804 where: short stacking energy: -154.567 Base-Backbone interact. energy: -1.631 local terms energy: -158.755508 where: bonds (distance) C4'-P energy: -25.474 bonds (distance) P-C4' energy: -28.567 flat angles C4'-P-C4' energy: -34.959 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -45.594 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -462.838693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.838693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.881715 (E_RNA) where: Base-Base interactions energy: -321.522 where: short stacking energy: -148.474 Base-Backbone interact. energy: 1.134 local terms energy: -142.493989 where: bonds (distance) C4'-P energy: -24.412 bonds (distance) P-C4' energy: -29.887 flat angles C4'-P-C4' energy: -28.728 flat angles P-C4'-P energy: -16.234 tors. eta vs tors. theta energy: -43.233 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: 2 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -447.902096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.902096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.902096 (E_RNA) where: Base-Base interactions energy: -309.551 where: short stacking energy: -132.413 Base-Backbone interact. energy: -1.007 local terms energy: -137.343883 where: bonds (distance) C4'-P energy: -27.248 bonds (distance) P-C4' energy: -24.982 flat angles C4'-P-C4' energy: -29.812 flat angles P-C4'-P energy: -17.722 tors. eta vs tors. theta energy: -37.579 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -375.206372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.206372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.266449 (E_RNA) where: Base-Base interactions energy: -241.723 where: short stacking energy: -107.781 Base-Backbone interact. energy: -1.140 local terms energy: -132.403926 where: bonds (distance) C4'-P energy: -25.500 bonds (distance) P-C4' energy: -28.410 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -19.009 tors. eta vs tors. theta energy: -29.950 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: 159 Temperature: 1.200000 Total energy: -294.067883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.067883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.108502 (E_RNA) where: Base-Base interactions energy: -189.483 where: short stacking energy: -89.617 Base-Backbone interact. energy: -0.792 local terms energy: -103.833283 where: bonds (distance) C4'-P energy: -19.096 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -21.313 flat angles P-C4'-P energy: -15.196 tors. eta vs tors. theta energy: -22.286 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -323.855862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.855862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.944743 (E_RNA) where: Base-Base interactions energy: -220.221 where: short stacking energy: -96.853 Base-Backbone interact. energy: -0.338 local terms energy: -103.385477 where: bonds (distance) C4'-P energy: -24.494 bonds (distance) P-C4' energy: -18.059 flat angles C4'-P-C4' energy: -23.213 flat angles P-C4'-P energy: -14.887 tors. eta vs tors. theta energy: -22.733 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -294.000035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.000035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.066203 (E_RNA) where: Base-Base interactions energy: -191.027 where: short stacking energy: -80.139 Base-Backbone interact. energy: 1.187 local terms energy: -104.226556 where: bonds (distance) C4'-P energy: -22.045 bonds (distance) P-C4' energy: -25.867 flat angles C4'-P-C4' energy: -26.086 flat angles P-C4'-P energy: -14.869 tors. eta vs tors. theta energy: -15.359 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -283.318251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.318251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.324399 (E_RNA) where: Base-Base interactions energy: -188.606 where: short stacking energy: -75.764 Base-Backbone interact. energy: -0.811 local terms energy: -93.907214 where: bonds (distance) C4'-P energy: -20.174 bonds (distance) P-C4' energy: -23.157 flat angles C4'-P-C4' energy: -15.866 flat angles P-C4'-P energy: -19.013 tors. eta vs tors. theta energy: -15.698 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: 1, replica: 6 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -488.961490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.961490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.961490 (E_RNA) where: Base-Base interactions energy: -335.892 where: short stacking energy: -151.224 Base-Backbone interact. energy: -0.995 local terms energy: -152.074047 where: bonds (distance) C4'-P energy: -25.757 bonds (distance) P-C4' energy: -29.991 flat angles C4'-P-C4' energy: -30.504 flat angles P-C4'-P energy: -19.566 tors. eta vs tors. theta energy: -46.256 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -480.793190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.793190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.818255 (E_RNA) where: Base-Base interactions energy: -334.954 where: short stacking energy: -152.273 Base-Backbone interact. energy: -0.011 local terms energy: -145.853787 where: bonds (distance) C4'-P energy: -27.039 bonds (distance) P-C4' energy: -24.227 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -19.722 tors. eta vs tors. theta energy: -43.049 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -482.061235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.061235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.096240 (E_RNA) where: Base-Base interactions energy: -327.053 where: short stacking energy: -148.930 Base-Backbone interact. energy: -0.028 local terms energy: -155.014893 where: bonds (distance) C4'-P energy: -27.545 bonds (distance) P-C4' energy: -28.959 flat angles C4'-P-C4' energy: -31.610 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -46.887 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -460.350474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.350474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.376367 (E_RNA) where: Base-Base interactions energy: -321.191 where: short stacking energy: -137.561 Base-Backbone interact. energy: -0.163 local terms energy: -139.022455 where: bonds (distance) C4'-P energy: -26.615 bonds (distance) P-C4' energy: -22.685 flat angles C4'-P-C4' energy: -29.468 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -38.638 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: 2 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -446.789363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.789363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.934175 (E_RNA) where: Base-Base interactions energy: -309.738 where: short stacking energy: -143.894 Base-Backbone interact. energy: -0.012 local terms energy: -137.184512 where: bonds (distance) C4'-P energy: -27.456 bonds (distance) P-C4' energy: -20.187 flat angles C4'-P-C4' energy: -30.063 flat angles P-C4'-P energy: -15.324 tors. eta vs tors. theta energy: -44.155 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: 6, replica: 1 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -395.566485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.566485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.646426 (E_RNA) where: Base-Base interactions energy: -263.278 where: short stacking energy: -116.447 Base-Backbone interact. energy: -0.090 local terms energy: -132.278726 where: bonds (distance) C4'-P energy: -27.512 bonds (distance) P-C4' energy: -25.661 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -18.826 tors. eta vs tors. theta energy: -36.051 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -305.115646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.115646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.224326 (E_RNA) where: Base-Base interactions energy: -197.632 where: short stacking energy: -87.762 Base-Backbone interact. energy: -0.541 local terms energy: -107.051224 where: bonds (distance) C4'-P energy: -24.776 bonds (distance) P-C4' energy: -27.125 flat angles C4'-P-C4' energy: -25.951 flat angles P-C4'-P energy: -11.756 tors. eta vs tors. theta energy: -17.442 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: 160 Temperature: 1.250000 Total energy: -297.905956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.905956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.951577 (E_RNA) where: Base-Base interactions energy: -185.714 where: short stacking energy: -88.623 Base-Backbone interact. energy: -0.112 local terms energy: -112.125330 where: bonds (distance) C4'-P energy: -24.552 bonds (distance) P-C4' energy: -27.712 flat angles C4'-P-C4' energy: -26.455 flat angles P-C4'-P energy: -19.260 tors. eta vs tors. theta energy: -14.146 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: 7 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -289.006986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.006986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.248108 (E_RNA) where: Base-Base interactions energy: -184.742 where: short stacking energy: -78.220 Base-Backbone interact. energy: -0.293 local terms energy: -104.213191 where: bonds (distance) C4'-P energy: -24.109 bonds (distance) P-C4' energy: -20.186 flat angles C4'-P-C4' energy: -24.674 flat angles P-C4'-P energy: -18.497 tors. eta vs tors. theta energy: -16.747 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -265.349108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.349108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.482845 (E_RNA) where: Base-Base interactions energy: -169.339 where: short stacking energy: -75.899 Base-Backbone interact. energy: 1.639 local terms energy: -97.783800 where: bonds (distance) C4'-P energy: -26.121 bonds (distance) P-C4' energy: -23.743 flat angles C4'-P-C4' energy: -19.069 flat angles P-C4'-P energy: -12.447 tors. eta vs tors. theta energy: -16.402 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: 6 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -488.473435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.473435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.769717 (E_RNA) where: Base-Base interactions energy: -331.145 where: short stacking energy: -155.634 Base-Backbone interact. energy: -0.053 local terms energy: -157.571417 where: bonds (distance) C4'-P energy: -30.300 bonds (distance) P-C4' energy: -28.564 flat angles C4'-P-C4' energy: -29.424 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -44.104 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -483.327030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.327030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.539326 (E_RNA) where: Base-Base interactions energy: -328.553 where: short stacking energy: -150.679 Base-Backbone interact. energy: -0.532 local terms energy: -154.453860 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -27.005 flat angles C4'-P-C4' energy: -33.616 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: -44.135 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -485.022189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.022189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.022189 (E_RNA) where: Base-Base interactions energy: -335.049 where: short stacking energy: -151.252 Base-Backbone interact. energy: -1.339 local terms energy: -148.634165 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -32.192 flat angles P-C4'-P energy: -21.709 tors. eta vs tors. theta energy: -45.584 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -461.197136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.197136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.348891 (E_RNA) where: Base-Base interactions energy: -322.462 where: short stacking energy: -135.540 Base-Backbone interact. energy: -0.047 local terms energy: -138.840478 where: bonds (distance) C4'-P energy: -29.154 bonds (distance) P-C4' energy: -21.606 flat angles C4'-P-C4' energy: -31.935 flat angles P-C4'-P energy: -15.316 tors. eta vs tors. theta energy: -40.829 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: 161 Temperature: 1.100000 Total energy: -438.903221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.903221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.985029 (E_RNA) where: Base-Base interactions energy: -295.781 where: short stacking energy: -131.240 Base-Backbone interact. energy: -0.029 local terms energy: -143.175484 where: bonds (distance) C4'-P energy: -28.602 bonds (distance) P-C4' energy: -27.619 flat angles C4'-P-C4' energy: -26.992 flat angles P-C4'-P energy: -21.340 tors. eta vs tors. theta energy: -38.623 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: 1 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -388.575212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.575212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.620926 (E_RNA) where: Base-Base interactions energy: -262.356 where: short stacking energy: -112.659 Base-Backbone interact. energy: 0.589 local terms energy: -126.854656 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -25.986 flat angles C4'-P-C4' energy: -31.659 flat angles P-C4'-P energy: -17.410 tors. eta vs tors. theta energy: -24.861 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -315.739361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.739361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.760934 (E_RNA) where: Base-Base interactions energy: -194.092 where: short stacking energy: -91.566 Base-Backbone interact. energy: 0.748 local terms energy: -122.417202 where: bonds (distance) C4'-P energy: -21.396 bonds (distance) P-C4' energy: -26.363 flat angles C4'-P-C4' energy: -24.660 flat angles P-C4'-P energy: -20.780 tors. eta vs tors. theta energy: -29.218 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -291.601678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.601678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.648728 (E_RNA) where: Base-Base interactions energy: -185.638 where: short stacking energy: -88.110 Base-Backbone interact. energy: 0.430 local terms energy: -106.440904 where: bonds (distance) C4'-P energy: -23.212 bonds (distance) P-C4' energy: -23.554 flat angles C4'-P-C4' energy: -25.023 flat angles P-C4'-P energy: -16.437 tors. eta vs tors. theta energy: -18.215 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: 5 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -283.702349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.702349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.832773 (E_RNA) where: Base-Base interactions energy: -174.743 where: short stacking energy: -76.759 Base-Backbone interact. energy: -0.198 local terms energy: -108.891398 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -30.211 flat angles C4'-P-C4' energy: -24.589 flat angles P-C4'-P energy: -14.685 tors. eta vs tors. theta energy: -15.809 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: 10 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -283.912854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.912854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.015976 (E_RNA) where: Base-Base interactions energy: -174.039 where: short stacking energy: -78.020 Base-Backbone interact. energy: -0.246 local terms energy: -109.730980 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -25.366 flat angles C4'-P-C4' energy: -27.314 flat angles P-C4'-P energy: -5.180 tors. eta vs tors. theta energy: -28.838 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -490.659217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.659217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.721295 (E_RNA) where: Base-Base interactions energy: -337.504 where: short stacking energy: -152.056 Base-Backbone interact. energy: -0.015 local terms energy: -153.202407 where: bonds (distance) C4'-P energy: -30.071 bonds (distance) P-C4' energy: -29.431 flat angles C4'-P-C4' energy: -28.308 flat angles P-C4'-P energy: -22.486 tors. eta vs tors. theta energy: -42.906 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -482.075730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.075730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.116789 (E_RNA) where: Base-Base interactions energy: -340.444 where: short stacking energy: -157.131 Base-Backbone interact. energy: -0.043 local terms energy: -141.629823 where: bonds (distance) C4'-P energy: -26.195 bonds (distance) P-C4' energy: -27.476 flat angles C4'-P-C4' energy: -27.860 flat angles P-C4'-P energy: -16.471 tors. eta vs tors. theta energy: -43.628 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: 162 Temperature: 1.000000 Total energy: -463.237569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.237569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.280763 (E_RNA) where: Base-Base interactions energy: -320.010 where: short stacking energy: -139.111 Base-Backbone interact. energy: -0.065 local terms energy: -143.205671 where: bonds (distance) C4'-P energy: -26.257 bonds (distance) P-C4' energy: -25.998 flat angles C4'-P-C4' energy: -30.877 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -40.745 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: 8 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -471.433277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.433277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.477334 (E_RNA) where: Base-Base interactions energy: -322.897 where: short stacking energy: -150.589 Base-Backbone interact. energy: -0.073 local terms energy: -148.507118 where: bonds (distance) C4'-P energy: -25.467 bonds (distance) P-C4' energy: -24.752 flat angles C4'-P-C4' energy: -27.541 flat angles P-C4'-P energy: -24.603 tors. eta vs tors. theta energy: -46.144 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -465.999286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.999286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.117711 (E_RNA) where: Base-Base interactions energy: -314.459 where: short stacking energy: -142.957 Base-Backbone interact. energy: -0.087 local terms energy: -151.572388 where: bonds (distance) C4'-P energy: -27.884 bonds (distance) P-C4' energy: -31.629 flat angles C4'-P-C4' energy: -29.313 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -41.611 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: 1 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -398.300029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.300029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.517471 (E_RNA) where: Base-Base interactions energy: -274.696 where: short stacking energy: -131.258 Base-Backbone interact. energy: -0.388 local terms energy: -123.432694 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -24.881 flat angles C4'-P-C4' energy: -22.970 flat angles P-C4'-P energy: -14.787 tors. eta vs tors. theta energy: -36.043 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: 7 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -321.389631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.389631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.487053 (E_RNA) where: Base-Base interactions energy: -207.263 where: short stacking energy: -100.370 Base-Backbone interact. energy: -0.631 local terms energy: -113.593082 where: bonds (distance) C4'-P energy: -20.914 bonds (distance) P-C4' energy: -20.799 flat angles C4'-P-C4' energy: -30.102 flat angles P-C4'-P energy: -18.888 tors. eta vs tors. theta energy: -22.890 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: 162 Temperature: 1.250000 Total energy: -308.081651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.081651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.249769 (E_RNA) where: Base-Base interactions energy: -194.773 where: short stacking energy: -84.127 Base-Backbone interact. energy: 0.702 local terms energy: -114.178989 where: bonds (distance) C4'-P energy: -26.178 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -27.666 flat angles P-C4'-P energy: -17.410 tors. eta vs tors. theta energy: -19.088 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: 10 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -289.898769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.898769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.907680 (E_RNA) where: Base-Base interactions energy: -182.624 where: short stacking energy: -89.616 Base-Backbone interact. energy: -0.210 local terms energy: -107.074383 where: bonds (distance) C4'-P energy: -22.954 bonds (distance) P-C4' energy: -24.901 flat angles C4'-P-C4' energy: -22.807 flat angles P-C4'-P energy: -8.959 tors. eta vs tors. theta energy: -27.453 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -281.253672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.253672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.276976 (E_RNA) where: Base-Base interactions energy: -186.962 where: short stacking energy: -85.361 Base-Backbone interact. energy: 1.750 local terms energy: -96.065177 where: bonds (distance) C4'-P energy: -26.080 bonds (distance) P-C4' energy: -16.871 flat angles C4'-P-C4' energy: -18.548 flat angles P-C4'-P energy: -17.246 tors. eta vs tors. theta energy: -17.321 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -491.497930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.497930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.589913 (E_RNA) where: Base-Base interactions energy: -338.245 where: short stacking energy: -154.743 Base-Backbone interact. energy: -0.072 local terms energy: -153.273376 where: bonds (distance) C4'-P energy: -28.936 bonds (distance) P-C4' energy: -23.544 flat angles C4'-P-C4' energy: -33.704 flat angles P-C4'-P energy: -22.311 tors. eta vs tors. theta energy: -44.779 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: 2 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -478.935168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.935168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.938611 (E_RNA) where: Base-Base interactions energy: -329.569 where: short stacking energy: -147.821 Base-Backbone interact. energy: -0.159 local terms energy: -149.211234 where: bonds (distance) C4'-P energy: -27.910 bonds (distance) P-C4' energy: -27.070 flat angles C4'-P-C4' energy: -31.929 flat angles P-C4'-P energy: -19.868 tors. eta vs tors. theta energy: -42.434 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -465.610161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.610161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.610161 (E_RNA) where: Base-Base interactions energy: -319.877 where: short stacking energy: -143.526 Base-Backbone interact. energy: -0.382 local terms energy: -145.351405 where: bonds (distance) C4'-P energy: -24.772 bonds (distance) P-C4' energy: -25.144 flat angles C4'-P-C4' energy: -32.813 flat angles P-C4'-P energy: -18.001 tors. eta vs tors. theta energy: -44.621 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: 4, replica: 8 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -455.070292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.070292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.070292 (E_RNA) where: Base-Base interactions energy: -302.590 where: short stacking energy: -142.261 Base-Backbone interact. energy: -0.691 local terms energy: -151.788567 where: bonds (distance) C4'-P energy: -26.855 bonds (distance) P-C4' energy: -27.261 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -20.048 tors. eta vs tors. theta energy: -46.204 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: 5, replica: 3 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -454.948736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.948736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.956502 (E_RNA) where: Base-Base interactions energy: -306.750 where: short stacking energy: -147.984 Base-Backbone interact. energy: -0.006 local terms energy: -148.199902 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -26.582 flat angles C4'-P-C4' energy: -31.242 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -46.455 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: 1 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -402.695578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.695578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.878280 (E_RNA) where: Base-Base interactions energy: -273.845 where: short stacking energy: -125.733 Base-Backbone interact. energy: -0.756 local terms energy: -128.277162 where: bonds (distance) C4'-P energy: -20.672 bonds (distance) P-C4' energy: -25.846 flat angles C4'-P-C4' energy: -26.684 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: -35.067 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -314.474951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.474951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.505754 (E_RNA) where: Base-Base interactions energy: -200.821 where: short stacking energy: -96.499 Base-Backbone interact. energy: -0.251 local terms energy: -113.433469 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -21.147 flat angles C4'-P-C4' energy: -26.718 flat angles P-C4'-P energy: -17.668 tors. eta vs tors. theta energy: -23.952 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: 9 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -324.738793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.738793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.760886 (E_RNA) where: Base-Base interactions energy: -205.872 where: short stacking energy: -92.789 Base-Backbone interact. energy: -0.040 local terms energy: -118.849070 where: bonds (distance) C4'-P energy: -24.304 bonds (distance) P-C4' energy: -21.583 flat angles C4'-P-C4' energy: -28.847 flat angles P-C4'-P energy: -25.178 tors. eta vs tors. theta energy: -18.937 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -289.938506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.938506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.277067 (E_RNA) where: Base-Base interactions energy: -192.788 where: short stacking energy: -99.351 Base-Backbone interact. energy: -0.264 local terms energy: -97.224878 where: bonds (distance) C4'-P energy: -20.727 bonds (distance) P-C4' energy: -21.976 flat angles C4'-P-C4' energy: -19.979 flat angles P-C4'-P energy: -15.129 tors. eta vs tors. theta energy: -19.414 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -272.298117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.298117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.394797 (E_RNA) where: Base-Base interactions energy: -175.900 where: short stacking energy: -75.851 Base-Backbone interact. energy: 1.166 local terms energy: -97.661242 where: bonds (distance) C4'-P energy: -21.272 bonds (distance) P-C4' energy: -20.003 flat angles C4'-P-C4' energy: -20.574 flat angles P-C4'-P energy: -20.589 tors. eta vs tors. theta energy: -15.224 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -494.575683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.575683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.641076 (E_RNA) where: Base-Base interactions energy: -336.573 where: short stacking energy: -150.503 Base-Backbone interact. energy: -0.076 local terms energy: -157.991713 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -27.945 flat angles C4'-P-C4' energy: -34.114 flat angles P-C4'-P energy: -24.919 tors. eta vs tors. theta energy: -47.080 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: 164 Temperature: 0.950000 Total energy: -475.926306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.926306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.016309 (E_RNA) where: Base-Base interactions energy: -321.160 where: short stacking energy: -148.755 Base-Backbone interact. energy: -0.589 local terms energy: -154.266973 where: bonds (distance) C4'-P energy: -25.467 bonds (distance) P-C4' energy: -28.631 flat angles C4'-P-C4' energy: -30.477 flat angles P-C4'-P energy: -24.145 tors. eta vs tors. theta energy: -45.547 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -464.395659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.395659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.476233 (E_RNA) where: Base-Base interactions energy: -322.158 where: short stacking energy: -151.791 Base-Backbone interact. energy: -1.617 local terms energy: -140.701777 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -23.341 flat angles C4'-P-C4' energy: -30.038 flat angles P-C4'-P energy: -18.503 tors. eta vs tors. theta energy: -44.604 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -463.934442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.934442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.082405 (E_RNA) where: Base-Base interactions energy: -316.452 where: short stacking energy: -146.497 Base-Backbone interact. energy: -0.016 local terms energy: -147.613829 where: bonds (distance) C4'-P energy: -24.043 bonds (distance) P-C4' energy: -29.488 flat angles C4'-P-C4' energy: -30.292 flat angles P-C4'-P energy: -19.784 tors. eta vs tors. theta energy: -44.006 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: 1 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -411.057438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.057438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.160226 (E_RNA) where: Base-Base interactions energy: -289.399 where: short stacking energy: -132.764 Base-Backbone interact. energy: -0.904 local terms energy: -120.857916 where: bonds (distance) C4'-P energy: -20.258 bonds (distance) P-C4' energy: -14.568 flat angles C4'-P-C4' energy: -27.774 flat angles P-C4'-P energy: -21.556 tors. eta vs tors. theta energy: -36.701 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -441.775435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.775435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.775435 (E_RNA) where: Base-Base interactions energy: -303.205 where: short stacking energy: -132.093 Base-Backbone interact. energy: -0.130 local terms energy: -138.439655 where: bonds (distance) C4'-P energy: -24.555 bonds (distance) P-C4' energy: -24.388 flat angles C4'-P-C4' energy: -27.561 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -38.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -341.190572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.190572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.230672 (E_RNA) where: Base-Base interactions energy: -228.760 where: short stacking energy: -104.419 Base-Backbone interact. energy: -0.099 local terms energy: -112.371951 where: bonds (distance) C4'-P energy: -25.562 bonds (distance) P-C4' energy: -22.949 flat angles C4'-P-C4' energy: -25.642 flat angles P-C4'-P energy: -13.844 tors. eta vs tors. theta energy: -24.375 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: 164 Temperature: 1.250000 Total energy: -297.699672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.699672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.864174 (E_RNA) where: Base-Base interactions energy: -196.652 where: short stacking energy: -85.585 Base-Backbone interact. energy: 0.576 local terms energy: -101.788204 where: bonds (distance) C4'-P energy: -21.835 bonds (distance) P-C4' energy: -25.963 flat angles C4'-P-C4' energy: -22.090 flat angles P-C4'-P energy: -12.566 tors. eta vs tors. theta energy: -19.334 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: 5 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -319.883544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.883544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.938623 (E_RNA) where: Base-Base interactions energy: -205.701 where: short stacking energy: -91.973 Base-Backbone interact. energy: -0.190 local terms energy: -114.047686 where: bonds (distance) C4'-P energy: -22.714 bonds (distance) P-C4' energy: -21.974 flat angles C4'-P-C4' energy: -30.235 flat angles P-C4'-P energy: -20.840 tors. eta vs tors. theta energy: -18.285 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: 164 Temperature: 1.350000 Total energy: -280.647413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.647413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.670674 (E_RNA) where: Base-Base interactions energy: -187.241 where: short stacking energy: -84.146 Base-Backbone interact. energy: -0.386 local terms energy: -93.043380 where: bonds (distance) C4'-P energy: -19.649 bonds (distance) P-C4' energy: -17.161 flat angles C4'-P-C4' energy: -21.119 flat angles P-C4'-P energy: -13.521 tors. eta vs tors. theta energy: -21.594 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -485.532496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.532496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.615897 (E_RNA) where: Base-Base interactions energy: -331.847 where: short stacking energy: -158.898 Base-Backbone interact. energy: -0.049 local terms energy: -153.719562 where: bonds (distance) C4'-P energy: -26.768 bonds (distance) P-C4' energy: -30.258 flat angles C4'-P-C4' energy: -29.490 flat angles P-C4'-P energy: -23.572 tors. eta vs tors. theta energy: -43.630 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: 6 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -481.643660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.643660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.671808 (E_RNA) where: Base-Base interactions energy: -323.309 where: short stacking energy: -154.020 Base-Backbone interact. energy: -0.046 local terms energy: -158.315990 where: bonds (distance) C4'-P energy: -29.188 bonds (distance) P-C4' energy: -30.480 flat angles C4'-P-C4' energy: -32.827 flat angles P-C4'-P energy: -19.673 tors. eta vs tors. theta energy: -46.147 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -478.407629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.407629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.470918 (E_RNA) where: Base-Base interactions energy: -327.735 where: short stacking energy: -153.396 Base-Backbone interact. energy: -0.143 local terms energy: -150.593842 where: bonds (distance) C4'-P energy: -23.584 bonds (distance) P-C4' energy: -30.808 flat angles C4'-P-C4' energy: -32.879 flat angles P-C4'-P energy: -18.360 tors. eta vs tors. theta energy: -44.963 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -464.557882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.557882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.823735 (E_RNA) where: Base-Base interactions energy: -322.141 where: short stacking energy: -150.887 Base-Backbone interact. energy: -0.143 local terms energy: -142.540177 where: bonds (distance) C4'-P energy: -26.531 bonds (distance) P-C4' energy: -20.715 flat angles C4'-P-C4' energy: -28.804 flat angles P-C4'-P energy: -21.007 tors. eta vs tors. theta energy: -45.483 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -418.677429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.677429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.682775 (E_RNA) where: Base-Base interactions energy: -291.150 where: short stacking energy: -134.282 Base-Backbone interact. energy: -0.198 local terms energy: -127.335391 where: bonds (distance) C4'-P energy: -25.533 bonds (distance) P-C4' energy: -18.881 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -16.605 tors. eta vs tors. theta energy: -34.918 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -389.091246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.091246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.091246 (E_RNA) where: Base-Base interactions energy: -265.131 where: short stacking energy: -119.771 Base-Backbone interact. energy: -0.251 local terms energy: -123.709082 where: bonds (distance) C4'-P energy: -21.359 bonds (distance) P-C4' energy: -29.016 flat angles C4'-P-C4' energy: -28.470 flat angles P-C4'-P energy: -12.417 tors. eta vs tors. theta energy: -32.447 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: 7, replica: 7 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -344.250602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.250602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.318710 (E_RNA) where: Base-Base interactions energy: -221.682 where: short stacking energy: -101.023 Base-Backbone interact. energy: -0.215 local terms energy: -122.422600 where: bonds (distance) C4'-P energy: -22.920 bonds (distance) P-C4' energy: -28.186 flat angles C4'-P-C4' energy: -28.334 flat angles P-C4'-P energy: -19.270 tors. eta vs tors. theta energy: -23.713 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -330.004930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.004930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.081528 (E_RNA) where: Base-Base interactions energy: -207.221 where: short stacking energy: -107.844 Base-Backbone interact. energy: 0.217 local terms energy: -123.077594 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -21.504 flat angles C4'-P-C4' energy: -24.961 flat angles P-C4'-P energy: -20.374 tors. eta vs tors. theta energy: -33.863 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -279.725582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.725582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.942183 (E_RNA) where: Base-Base interactions energy: -183.588 where: short stacking energy: -79.139 Base-Backbone interact. energy: -1.354 local terms energy: -95.000909 where: bonds (distance) C4'-P energy: -24.383 bonds (distance) P-C4' energy: -24.101 flat angles C4'-P-C4' energy: -24.358 flat angles P-C4'-P energy: -10.884 tors. eta vs tors. theta energy: -11.274 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: 10 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -293.036434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.036434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.212120 (E_RNA) where: Base-Base interactions energy: -189.798 where: short stacking energy: -84.176 Base-Backbone interact. energy: -0.619 local terms energy: -102.795712 where: bonds (distance) C4'-P energy: -24.705 bonds (distance) P-C4' energy: -27.130 flat angles C4'-P-C4' energy: -22.495 flat angles P-C4'-P energy: -14.161 tors. eta vs tors. theta energy: -14.304 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: 166 Temperature: 0.900000 Total energy: -495.416908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.416908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.456533 (E_RNA) where: Base-Base interactions energy: -335.369 where: short stacking energy: -153.944 Base-Backbone interact. energy: 0.752 local terms energy: -160.840146 where: bonds (distance) C4'-P energy: -26.477 bonds (distance) P-C4' energy: -29.816 flat angles C4'-P-C4' energy: -33.765 flat angles P-C4'-P energy: -24.547 tors. eta vs tors. theta energy: -46.235 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: 166 Temperature: 0.950000 Total energy: -476.106758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.106758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.106758 (E_RNA) where: Base-Base interactions energy: -323.183 where: short stacking energy: -151.557 Base-Backbone interact. energy: -0.072 local terms energy: -152.852088 where: bonds (distance) C4'-P energy: -28.731 bonds (distance) P-C4' energy: -25.843 flat angles C4'-P-C4' energy: -29.537 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -45.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -474.982261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.982261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.982645 (E_RNA) where: Base-Base interactions energy: -325.448 where: short stacking energy: -150.581 Base-Backbone interact. energy: -0.004 local terms energy: -149.531016 where: bonds (distance) C4'-P energy: -24.478 bonds (distance) P-C4' energy: -24.428 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -46.596 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: 166 Temperature: 1.050000 Total energy: -440.590742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.590742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.762460 (E_RNA) where: Base-Base interactions energy: -305.904 where: short stacking energy: -146.521 Base-Backbone interact. energy: -0.394 local terms energy: -134.463620 where: bonds (distance) C4'-P energy: -21.693 bonds (distance) P-C4' energy: -23.095 flat angles C4'-P-C4' energy: -29.559 flat angles P-C4'-P energy: -20.505 tors. eta vs tors. theta energy: -39.613 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -430.176989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.176989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.356526 (E_RNA) where: Base-Base interactions energy: -295.841 where: short stacking energy: -134.423 Base-Backbone interact. energy: -0.141 local terms energy: -134.374573 where: bonds (distance) C4'-P energy: -21.711 bonds (distance) P-C4' energy: -27.073 flat angles C4'-P-C4' energy: -25.084 flat angles P-C4'-P energy: -20.771 tors. eta vs tors. theta energy: -39.736 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -391.375418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.375418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.375418 (E_RNA) where: Base-Base interactions energy: -266.495 where: short stacking energy: -110.942 Base-Backbone interact. energy: -0.209 local terms energy: -124.671709 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -30.298 flat angles C4'-P-C4' energy: -24.532 flat angles P-C4'-P energy: -16.323 tors. eta vs tors. theta energy: -26.943 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: 7, replica: 7 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -348.187957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.187957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.309956 (E_RNA) where: Base-Base interactions energy: -227.673 where: short stacking energy: -107.534 Base-Backbone interact. energy: -0.209 local terms energy: -120.428237 where: bonds (distance) C4'-P energy: -15.558 bonds (distance) P-C4' energy: -28.313 flat angles C4'-P-C4' energy: -26.888 flat angles P-C4'-P energy: -17.399 tors. eta vs tors. theta energy: -32.270 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -337.918761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.918761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.955285 (E_RNA) where: Base-Base interactions energy: -223.712 where: short stacking energy: -94.129 Base-Backbone interact. energy: -0.072 local terms energy: -114.170517 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -27.282 flat angles C4'-P-C4' energy: -24.336 flat angles P-C4'-P energy: -13.572 tors. eta vs tors. theta energy: -24.551 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: 166 Temperature: 1.300000 Total energy: -289.532767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.532767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.603618 (E_RNA) where: Base-Base interactions energy: -190.932 where: short stacking energy: -88.267 Base-Backbone interact. energy: -1.687 local terms energy: -96.985007 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -23.520 flat angles C4'-P-C4' energy: -24.398 flat angles P-C4'-P energy: -13.139 tors. eta vs tors. theta energy: -13.370 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: 166 Temperature: 1.350000 Total energy: -291.602937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.602937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.613389 (E_RNA) where: Base-Base interactions energy: -199.081 where: short stacking energy: -89.057 Base-Backbone interact. energy: -0.783 local terms energy: -91.749141 where: bonds (distance) C4'-P energy: -15.575 bonds (distance) P-C4' energy: -28.996 flat angles C4'-P-C4' energy: -22.222 flat angles P-C4'-P energy: -12.943 tors. eta vs tors. theta energy: -12.014 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -485.741151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.741151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.947829 (E_RNA) where: Base-Base interactions energy: -333.364 where: short stacking energy: -152.179 Base-Backbone interact. energy: -0.094 local terms energy: -152.489579 where: bonds (distance) C4'-P energy: -27.876 bonds (distance) P-C4' energy: -29.308 flat angles C4'-P-C4' energy: -30.561 flat angles P-C4'-P energy: -17.896 tors. eta vs tors. theta energy: -46.849 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -482.150511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.150511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.170901 (E_RNA) where: Base-Base interactions energy: -332.160 where: short stacking energy: -153.781 Base-Backbone interact. energy: -0.578 local terms energy: -149.432124 where: bonds (distance) C4'-P energy: -24.652 bonds (distance) P-C4' energy: -26.133 flat angles C4'-P-C4' energy: -28.659 flat angles P-C4'-P energy: -24.575 tors. eta vs tors. theta energy: -45.414 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: 4 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -474.705376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.705376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.777117 (E_RNA) where: Base-Base interactions energy: -326.595 where: short stacking energy: -150.043 Base-Backbone interact. energy: -0.287 local terms energy: -147.894788 where: bonds (distance) C4'-P energy: -26.757 bonds (distance) P-C4' energy: -25.522 flat angles C4'-P-C4' energy: -29.087 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -43.709 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: 1 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -429.840325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.840325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.890458 (E_RNA) where: Base-Base interactions energy: -289.355 where: short stacking energy: -127.021 Base-Backbone interact. energy: -0.087 local terms energy: -140.448376 where: bonds (distance) C4'-P energy: -25.952 bonds (distance) P-C4' energy: -30.171 flat angles C4'-P-C4' energy: -26.102 flat angles P-C4'-P energy: -20.028 tors. eta vs tors. theta energy: -38.195 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: 2 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -424.513412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.513412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.518661 (E_RNA) where: Base-Base interactions energy: -283.043 where: short stacking energy: -129.473 Base-Backbone interact. energy: -0.348 local terms energy: -141.128474 where: bonds (distance) C4'-P energy: -20.665 bonds (distance) P-C4' energy: -31.743 flat angles C4'-P-C4' energy: -25.927 flat angles P-C4'-P energy: -24.627 tors. eta vs tors. theta energy: -38.165 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: 167 Temperature: 1.150000 Total energy: -396.599250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.599250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.651860 (E_RNA) where: Base-Base interactions energy: -266.696 where: short stacking energy: -119.820 Base-Backbone interact. energy: -0.060 local terms energy: -129.895591 where: bonds (distance) C4'-P energy: -26.633 bonds (distance) P-C4' energy: -24.901 flat angles C4'-P-C4' energy: -27.911 flat angles P-C4'-P energy: -20.398 tors. eta vs tors. theta energy: -30.053 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: 7 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -343.950824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.950824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.297484 (E_RNA) where: Base-Base interactions energy: -230.933 where: short stacking energy: -109.078 Base-Backbone interact. energy: 0.780 local terms energy: -114.144068 where: bonds (distance) C4'-P energy: -13.800 bonds (distance) P-C4' energy: -30.398 flat angles C4'-P-C4' energy: -26.095 flat angles P-C4'-P energy: -19.588 tors. eta vs tors. theta energy: -24.264 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: 10 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -299.407160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.407160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.603249 (E_RNA) where: Base-Base interactions energy: -197.624 where: short stacking energy: -103.302 Base-Backbone interact. energy: -0.429 local terms energy: -101.550202 where: bonds (distance) C4'-P energy: -18.579 bonds (distance) P-C4' energy: -18.844 flat angles C4'-P-C4' energy: -25.217 flat angles P-C4'-P energy: -16.358 tors. eta vs tors. theta energy: -22.553 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -340.474311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.474311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.736631 (E_RNA) where: Base-Base interactions energy: -222.275 where: short stacking energy: -101.054 Base-Backbone interact. energy: -0.177 local terms energy: -118.285052 where: bonds (distance) C4'-P energy: -20.080 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -29.190 flat angles P-C4'-P energy: -18.737 tors. eta vs tors. theta energy: -21.514 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -317.976539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.976539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.266474 (E_RNA) where: Base-Base interactions energy: -210.036 where: short stacking energy: -87.185 Base-Backbone interact. energy: 0.688 local terms energy: -108.918664 where: bonds (distance) C4'-P energy: -19.734 bonds (distance) P-C4' energy: -27.635 flat angles C4'-P-C4' energy: -23.193 flat angles P-C4'-P energy: -16.849 tors. eta vs tors. theta energy: -21.507 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: 8 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -487.533671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.533671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.685725 (E_RNA) where: Base-Base interactions energy: -334.968 where: short stacking energy: -154.503 Base-Backbone interact. energy: -0.525 local terms energy: -152.193311 where: bonds (distance) C4'-P energy: -29.988 bonds (distance) P-C4' energy: -26.313 flat angles C4'-P-C4' energy: -27.743 flat angles P-C4'-P energy: -23.774 tors. eta vs tors. theta energy: -44.376 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: 6 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -483.520156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.520156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.587150 (E_RNA) where: Base-Base interactions energy: -325.225 where: short stacking energy: -152.391 Base-Backbone interact. energy: -0.300 local terms energy: -158.062595 where: bonds (distance) C4'-P energy: -28.043 bonds (distance) P-C4' energy: -30.804 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -22.401 tors. eta vs tors. theta energy: -44.991 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -473.904806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.904806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.047916 (E_RNA) where: Base-Base interactions energy: -333.976 where: short stacking energy: -154.115 Base-Backbone interact. energy: -0.050 local terms energy: -140.022126 where: bonds (distance) C4'-P energy: -17.339 bonds (distance) P-C4' energy: -26.150 flat angles C4'-P-C4' energy: -29.187 flat angles P-C4'-P energy: -23.377 tors. eta vs tors. theta energy: -43.969 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -428.172552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.172552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.199233 (E_RNA) where: Base-Base interactions energy: -284.794 where: short stacking energy: -128.655 Base-Backbone interact. energy: -0.725 local terms energy: -142.680347 where: bonds (distance) C4'-P energy: -26.321 bonds (distance) P-C4' energy: -27.409 flat angles C4'-P-C4' energy: -28.842 flat angles P-C4'-P energy: -19.227 tors. eta vs tors. theta energy: -40.881 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -413.177656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.177656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.279388 (E_RNA) where: Base-Base interactions energy: -278.764 where: short stacking energy: -129.064 Base-Backbone interact. energy: -0.202 local terms energy: -134.313133 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -22.900 flat angles C4'-P-C4' energy: -32.264 flat angles P-C4'-P energy: -22.931 tors. eta vs tors. theta energy: -30.849 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -383.321500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.321500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.454294 (E_RNA) where: Base-Base interactions energy: -264.579 where: short stacking energy: -116.918 Base-Backbone interact. energy: -0.155 local terms energy: -118.720045 where: bonds (distance) C4'-P energy: -21.250 bonds (distance) P-C4' energy: -17.167 flat angles C4'-P-C4' energy: -26.316 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -33.893 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: 10 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -315.837376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.837376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.879830 (E_RNA) where: Base-Base interactions energy: -213.157 where: short stacking energy: -101.651 Base-Backbone interact. energy: -0.309 local terms energy: -102.413832 where: bonds (distance) C4'-P energy: -14.641 bonds (distance) P-C4' energy: -23.392 flat angles C4'-P-C4' energy: -22.550 flat angles P-C4'-P energy: -17.548 tors. eta vs tors. theta energy: -24.283 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -326.111145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.111145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.264712 (E_RNA) where: Base-Base interactions energy: -211.522 where: short stacking energy: -102.332 Base-Backbone interact. energy: -0.383 local terms energy: -114.359529 where: bonds (distance) C4'-P energy: -23.354 bonds (distance) P-C4' energy: -22.162 flat angles C4'-P-C4' energy: -24.212 flat angles P-C4'-P energy: -18.220 tors. eta vs tors. theta energy: -26.411 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -321.833587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.833587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.934991 (E_RNA) where: Base-Base interactions energy: -218.153 where: short stacking energy: -95.309 Base-Backbone interact. energy: -0.551 local terms energy: -103.231029 where: bonds (distance) C4'-P energy: -16.944 bonds (distance) P-C4' energy: -19.484 flat angles C4'-P-C4' energy: -26.190 flat angles P-C4'-P energy: -15.212 tors. eta vs tors. theta energy: -25.402 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: 5 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -294.882712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.882712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.109495 (E_RNA) where: Base-Base interactions energy: -197.185 where: short stacking energy: -85.998 Base-Backbone interact. energy: 0.582 local terms energy: -98.505900 where: bonds (distance) C4'-P energy: -23.202 bonds (distance) P-C4' energy: -24.199 flat angles C4'-P-C4' energy: -19.722 flat angles P-C4'-P energy: -14.083 tors. eta vs tors. theta energy: -17.299 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -479.763423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.763423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.763423 (E_RNA) where: Base-Base interactions energy: -325.982 where: short stacking energy: -150.725 Base-Backbone interact. energy: -0.448 local terms energy: -153.333229 where: bonds (distance) C4'-P energy: -27.315 bonds (distance) P-C4' energy: -31.546 flat angles C4'-P-C4' energy: -28.886 flat angles P-C4'-P energy: -23.879 tors. eta vs tors. theta energy: -41.707 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -479.602755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.602755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.690016 (E_RNA) where: Base-Base interactions energy: -329.022 where: short stacking energy: -151.994 Base-Backbone interact. energy: -0.280 local terms energy: -150.387749 where: bonds (distance) C4'-P energy: -23.380 bonds (distance) P-C4' energy: -27.830 flat angles C4'-P-C4' energy: -31.880 flat angles P-C4'-P energy: -21.613 tors. eta vs tors. theta energy: -45.685 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: 169 Temperature: 1.000000 Total energy: -477.637149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.637149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.699607 (E_RNA) where: Base-Base interactions energy: -328.808 where: short stacking energy: -154.905 Base-Backbone interact. energy: -0.108 local terms energy: -148.783248 where: bonds (distance) C4'-P energy: -24.830 bonds (distance) P-C4' energy: -24.298 flat angles C4'-P-C4' energy: -32.411 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -45.861 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: 1 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -416.781258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.781258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.947867 (E_RNA) where: Base-Base interactions energy: -286.829 where: short stacking energy: -125.902 Base-Backbone interact. energy: -1.968 local terms energy: -128.151404 where: bonds (distance) C4'-P energy: -20.057 bonds (distance) P-C4' energy: -26.015 flat angles C4'-P-C4' energy: -26.741 flat angles P-C4'-P energy: -18.051 tors. eta vs tors. theta energy: -37.287 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -416.419865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.419865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.462315 (E_RNA) where: Base-Base interactions energy: -284.954 where: short stacking energy: -130.376 Base-Backbone interact. energy: -0.935 local terms energy: -130.573307 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -28.248 flat angles C4'-P-C4' energy: -28.271 flat angles P-C4'-P energy: -18.038 tors. eta vs tors. theta energy: -31.546 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: 169 Temperature: 1.150000 Total energy: -386.789433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.789433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.330041 (E_RNA) where: Base-Base interactions energy: -255.557 where: short stacking energy: -121.142 Base-Backbone interact. energy: 0.196 local terms energy: -131.968811 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -25.636 flat angles C4'-P-C4' energy: -28.645 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -32.646 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -336.619734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.619734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.660628 (E_RNA) where: Base-Base interactions energy: -234.596 where: short stacking energy: -112.500 Base-Backbone interact. energy: -0.507 local terms energy: -101.557083 where: bonds (distance) C4'-P energy: -22.517 bonds (distance) P-C4' energy: -15.260 flat angles C4'-P-C4' energy: -24.947 flat angles P-C4'-P energy: -18.304 tors. eta vs tors. theta energy: -20.529 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: 169 Temperature: 1.250000 Total energy: -328.858338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.858338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.899783 (E_RNA) where: Base-Base interactions energy: -232.419 where: short stacking energy: -100.832 Base-Backbone interact. energy: 0.243 local terms energy: -96.722985 where: bonds (distance) C4'-P energy: -9.103 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -18.706 flat angles P-C4'-P energy: -18.089 tors. eta vs tors. theta energy: -23.011 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -299.709218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.709218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.906375 (E_RNA) where: Base-Base interactions energy: -189.753 where: short stacking energy: -84.475 Base-Backbone interact. energy: -0.183 local terms energy: -109.970573 where: bonds (distance) C4'-P energy: -28.088 bonds (distance) P-C4' energy: -26.543 flat angles C4'-P-C4' energy: -24.858 flat angles P-C4'-P energy: -15.224 tors. eta vs tors. theta energy: -15.258 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -299.363296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.363296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.647970 (E_RNA) where: Base-Base interactions energy: -203.515 where: short stacking energy: -82.607 Base-Backbone interact. energy: -0.493 local terms energy: -95.640466 where: bonds (distance) C4'-P energy: -15.598 bonds (distance) P-C4' energy: -20.228 flat angles C4'-P-C4' energy: -19.721 flat angles P-C4'-P energy: -15.146 tors. eta vs tors. theta energy: -24.947 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: 8 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -486.672111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.672111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.703618 (E_RNA) where: Base-Base interactions energy: -330.669 where: short stacking energy: -153.153 Base-Backbone interact. energy: -0.003 local terms energy: -156.031403 where: bonds (distance) C4'-P energy: -27.798 bonds (distance) P-C4' energy: -28.157 flat angles C4'-P-C4' energy: -33.047 flat angles P-C4'-P energy: -18.495 tors. eta vs tors. theta energy: -48.534 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: 6 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -482.306022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.306022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.399150 (E_RNA) where: Base-Base interactions energy: -330.982 where: short stacking energy: -146.295 Base-Backbone interact. energy: -1.191 local terms energy: -150.225880 where: bonds (distance) C4'-P energy: -27.976 bonds (distance) P-C4' energy: -30.113 flat angles C4'-P-C4' energy: -26.650 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -44.052 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: 4 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -479.710171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.710171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.743830 (E_RNA) where: Base-Base interactions energy: -324.250 where: short stacking energy: -151.742 Base-Backbone interact. energy: -0.162 local terms energy: -155.332549 where: bonds (distance) C4'-P energy: -29.479 bonds (distance) P-C4' energy: -28.840 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -21.334 tors. eta vs tors. theta energy: -44.669 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: 1 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -417.071736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.071736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.143768 (E_RNA) where: Base-Base interactions energy: -279.875 where: short stacking energy: -129.692 Base-Backbone interact. energy: -0.531 local terms energy: -136.737713 where: bonds (distance) C4'-P energy: -24.081 bonds (distance) P-C4' energy: -31.207 flat angles C4'-P-C4' energy: -24.405 flat angles P-C4'-P energy: -20.426 tors. eta vs tors. theta energy: -36.619 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: 170 Temperature: 1.100000 Total energy: -410.711179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.711179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.744612 (E_RNA) where: Base-Base interactions energy: -272.345 where: short stacking energy: -113.677 Base-Backbone interact. energy: -0.216 local terms energy: -138.184323 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -29.931 flat angles P-C4'-P energy: -22.824 tors. eta vs tors. theta energy: -35.863 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: 2 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -422.148680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.148680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.285762 (E_RNA) where: Base-Base interactions energy: -286.545 where: short stacking energy: -131.100 Base-Backbone interact. energy: -0.072 local terms energy: -135.668604 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -24.500 flat angles P-C4'-P energy: -21.919 tors. eta vs tors. theta energy: -39.845 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -332.888945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.888945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.890372 (E_RNA) where: Base-Base interactions energy: -220.230 where: short stacking energy: -96.636 Base-Backbone interact. energy: -0.199 local terms energy: -112.462024 where: bonds (distance) C4'-P energy: -19.481 bonds (distance) P-C4' energy: -21.668 flat angles C4'-P-C4' energy: -30.279 flat angles P-C4'-P energy: -21.092 tors. eta vs tors. theta energy: -19.942 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: 10 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -384.073515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.073515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.245146 (E_RNA) where: Base-Base interactions energy: -250.622 where: short stacking energy: -115.124 Base-Backbone interact. energy: -0.015 local terms energy: -133.608035 where: bonds (distance) C4'-P energy: -23.778 bonds (distance) P-C4' energy: -30.602 flat angles C4'-P-C4' energy: -20.840 flat angles P-C4'-P energy: -18.157 tors. eta vs tors. theta energy: -40.230 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -326.808453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.808453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.138528 (E_RNA) where: Base-Base interactions energy: -213.202 where: short stacking energy: -95.713 Base-Backbone interact. energy: -0.851 local terms energy: -113.085310 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -23.105 flat angles C4'-P-C4' energy: -20.479 flat angles P-C4'-P energy: -17.762 tors. eta vs tors. theta energy: -28.159 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -274.417155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.417155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.634114 (E_RNA) where: Base-Base interactions energy: -180.696 where: short stacking energy: -73.754 Base-Backbone interact. energy: 0.266 local terms energy: -94.204165 where: bonds (distance) C4'-P energy: -23.483 bonds (distance) P-C4' energy: -28.298 flat angles C4'-P-C4' energy: -15.141 flat angles P-C4'-P energy: -17.085 tors. eta vs tors. theta energy: -10.198 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: 8 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -484.912512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.912512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.016497 (E_RNA) where: Base-Base interactions energy: -334.975 where: short stacking energy: -153.727 Base-Backbone interact. energy: -0.005 local terms energy: -150.036620 where: bonds (distance) C4'-P energy: -26.845 bonds (distance) P-C4' energy: -18.973 flat angles C4'-P-C4' energy: -34.114 flat angles P-C4'-P energy: -21.537 tors. eta vs tors. theta energy: -48.569 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -480.944741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.944741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.061856 (E_RNA) where: Base-Base interactions energy: -328.500 where: short stacking energy: -150.314 Base-Backbone interact. energy: -0.296 local terms energy: -152.266147 where: bonds (distance) C4'-P energy: -24.067 bonds (distance) P-C4' energy: -29.191 flat angles C4'-P-C4' energy: -31.540 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -43.855 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: 4 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -480.080404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.080404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.148193 (E_RNA) where: Base-Base interactions energy: -329.926 where: short stacking energy: -148.225 Base-Backbone interact. energy: -0.138 local terms energy: -150.084499 where: bonds (distance) C4'-P energy: -28.593 bonds (distance) P-C4' energy: -24.456 flat angles C4'-P-C4' energy: -32.085 flat angles P-C4'-P energy: -22.251 tors. eta vs tors. theta energy: -42.698 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: 1 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -459.577317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.577317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.756120 (E_RNA) where: Base-Base interactions energy: -326.300 where: short stacking energy: -141.743 Base-Backbone interact. energy: -0.036 local terms energy: -133.420297 where: bonds (distance) C4'-P energy: -22.888 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -26.746 flat angles P-C4'-P energy: -18.975 tors. eta vs tors. theta energy: -40.821 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: 3 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -416.398003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.398003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.411465 (E_RNA) where: Base-Base interactions energy: -278.161 where: short stacking energy: -121.006 Base-Backbone interact. energy: -0.710 local terms energy: -137.540330 where: bonds (distance) C4'-P energy: -23.720 bonds (distance) P-C4' energy: -27.078 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -17.342 tors. eta vs tors. theta energy: -38.206 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -410.617209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.617209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.743372 (E_RNA) where: Base-Base interactions energy: -271.859 where: short stacking energy: -123.269 Base-Backbone interact. energy: -0.076 local terms energy: -138.807746 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -33.293 flat angles C4'-P-C4' energy: -27.630 flat angles P-C4'-P energy: -17.406 tors. eta vs tors. theta energy: -37.598 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: 9 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -338.710088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.710088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.000521 (E_RNA) where: Base-Base interactions energy: -221.557 where: short stacking energy: -103.265 Base-Backbone interact. energy: -0.144 local terms energy: -117.299234 where: bonds (distance) C4'-P energy: -25.356 bonds (distance) P-C4' energy: -25.735 flat angles C4'-P-C4' energy: -22.594 flat angles P-C4'-P energy: -18.312 tors. eta vs tors. theta energy: -25.302 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: 10 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -397.455867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.455867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.501917 (E_RNA) where: Base-Base interactions energy: -266.488 where: short stacking energy: -114.888 Base-Backbone interact. energy: -0.156 local terms energy: -130.858096 where: bonds (distance) C4'-P energy: -18.745 bonds (distance) P-C4' energy: -29.648 flat angles C4'-P-C4' energy: -27.091 flat angles P-C4'-P energy: -16.865 tors. eta vs tors. theta energy: -38.510 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -340.234728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.234728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.244043 (E_RNA) where: Base-Base interactions energy: -227.842 where: short stacking energy: -101.775 Base-Backbone interact. energy: -1.289 local terms energy: -111.113182 where: bonds (distance) C4'-P energy: -18.987 bonds (distance) P-C4' energy: -23.668 flat angles C4'-P-C4' energy: -24.195 flat angles P-C4'-P energy: -19.648 tors. eta vs tors. theta energy: -24.616 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -265.881158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.881158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.307370 (E_RNA) where: Base-Base interactions energy: -180.442 where: short stacking energy: -76.492 Base-Backbone interact. energy: 0.841 local terms energy: -86.706758 where: bonds (distance) C4'-P energy: -18.649 bonds (distance) P-C4' energy: -22.212 flat angles C4'-P-C4' energy: -17.787 flat angles P-C4'-P energy: -11.748 tors. eta vs tors. theta energy: -16.311 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -485.044526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.044526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.178053 (E_RNA) where: Base-Base interactions energy: -330.611 where: short stacking energy: -153.616 Base-Backbone interact. energy: -0.035 local terms energy: -154.532328 where: bonds (distance) C4'-P energy: -28.659 bonds (distance) P-C4' energy: -29.733 flat angles C4'-P-C4' energy: -28.425 flat angles P-C4'-P energy: -24.135 tors. eta vs tors. theta energy: -43.580 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: 6 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -480.321737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.321737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.565362 (E_RNA) where: Base-Base interactions energy: -332.722 where: short stacking energy: -153.878 Base-Backbone interact. energy: -0.289 local terms energy: -147.554536 where: bonds (distance) C4'-P energy: -22.387 bonds (distance) P-C4' energy: -23.791 flat angles C4'-P-C4' energy: -33.277 flat angles P-C4'-P energy: -22.611 tors. eta vs tors. theta energy: -45.489 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: 4 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -478.608316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.608316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.608316 (E_RNA) where: Base-Base interactions energy: -330.706 where: short stacking energy: -158.726 Base-Backbone interact. energy: -1.361 local terms energy: -146.540749 where: bonds (distance) C4'-P energy: -29.843 bonds (distance) P-C4' energy: -22.891 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -18.195 tors. eta vs tors. theta energy: -45.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -464.260533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.260533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.358135 (E_RNA) where: Base-Base interactions energy: -317.528 where: short stacking energy: -144.283 Base-Backbone interact. energy: -0.592 local terms energy: -146.238025 where: bonds (distance) C4'-P energy: -23.124 bonds (distance) P-C4' energy: -29.828 flat angles C4'-P-C4' energy: -28.997 flat angles P-C4'-P energy: -20.069 tors. eta vs tors. theta energy: -44.220 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -420.810812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.810812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.810812 (E_RNA) where: Base-Base interactions energy: -280.077 where: short stacking energy: -121.222 Base-Backbone interact. energy: -0.003 local terms energy: -140.730560 where: bonds (distance) C4'-P energy: -24.109 bonds (distance) P-C4' energy: -29.736 flat angles C4'-P-C4' energy: -28.679 flat angles P-C4'-P energy: -20.553 tors. eta vs tors. theta energy: -37.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -401.993218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.993218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.151043 (E_RNA) where: Base-Base interactions energy: -274.459 where: short stacking energy: -124.252 Base-Backbone interact. energy: -0.482 local terms energy: -127.210577 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -25.468 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -15.072 tors. eta vs tors. theta energy: -31.481 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -359.808852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.808852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.051036 (E_RNA) where: Base-Base interactions energy: -244.107 where: short stacking energy: -110.739 Base-Backbone interact. energy: -0.163 local terms energy: -115.780763 where: bonds (distance) C4'-P energy: -27.501 bonds (distance) P-C4' energy: -20.713 flat angles C4'-P-C4' energy: -23.525 flat angles P-C4'-P energy: -16.257 tors. eta vs tors. theta energy: -27.784 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: 9 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -308.990155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.990155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.090114 (E_RNA) where: Base-Base interactions energy: -193.479 where: short stacking energy: -91.386 Base-Backbone interact. energy: -0.295 local terms energy: -115.315656 where: bonds (distance) C4'-P energy: -24.892 bonds (distance) P-C4' energy: -30.784 flat angles C4'-P-C4' energy: -19.669 flat angles P-C4'-P energy: -15.393 tors. eta vs tors. theta energy: -24.578 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: 172 Temperature: 1.300000 Total energy: -307.832919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.832919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.002725 (E_RNA) where: Base-Base interactions energy: -202.835 where: short stacking energy: -87.683 Base-Backbone interact. energy: -0.622 local terms energy: -104.546145 where: bonds (distance) C4'-P energy: -19.992 bonds (distance) P-C4' energy: -22.679 flat angles C4'-P-C4' energy: -19.276 flat angles P-C4'-P energy: -21.864 tors. eta vs tors. theta energy: -20.734 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: 7 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -279.007310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.007310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.326673 (E_RNA) where: Base-Base interactions energy: -179.087 where: short stacking energy: -79.788 Base-Backbone interact. energy: -0.386 local terms energy: -99.853130 where: bonds (distance) C4'-P energy: -23.731 bonds (distance) P-C4' energy: -25.260 flat angles C4'-P-C4' energy: -25.724 flat angles P-C4'-P energy: -8.932 tors. eta vs tors. theta energy: -16.207 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: 8 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -487.930400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.930400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.972295 (E_RNA) where: Base-Base interactions energy: -334.620 where: short stacking energy: -153.964 Base-Backbone interact. energy: -0.405 local terms energy: -152.946909 where: bonds (distance) C4'-P energy: -22.962 bonds (distance) P-C4' energy: -27.913 flat angles C4'-P-C4' energy: -36.056 flat angles P-C4'-P energy: -27.094 tors. eta vs tors. theta energy: -38.920 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: 6 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -486.223779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.223779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.231615 (E_RNA) where: Base-Base interactions energy: -333.979 where: short stacking energy: -151.130 Base-Backbone interact. energy: -0.048 local terms energy: -152.204377 where: bonds (distance) C4'-P energy: -29.368 bonds (distance) P-C4' energy: -27.192 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -21.429 tors. eta vs tors. theta energy: -44.018 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: 4 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -497.277004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.277004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.386846 (E_RNA) where: Base-Base interactions energy: -345.686 where: short stacking energy: -162.456 Base-Backbone interact. energy: -0.059 local terms energy: -151.641556 where: bonds (distance) C4'-P energy: -26.339 bonds (distance) P-C4' energy: -21.310 flat angles C4'-P-C4' energy: -31.366 flat angles P-C4'-P energy: -26.158 tors. eta vs tors. theta energy: -46.467 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: 173 Temperature: 1.050000 Total energy: -464.540993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.540993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.638390 (E_RNA) where: Base-Base interactions energy: -320.907 where: short stacking energy: -153.726 Base-Backbone interact. energy: -0.316 local terms energy: -143.415686 where: bonds (distance) C4'-P energy: -18.652 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -31.729 flat angles P-C4'-P energy: -22.333 tors. eta vs tors. theta energy: -44.885 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: 3 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -440.480339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.480339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.515423 (E_RNA) where: Base-Base interactions energy: -293.084 where: short stacking energy: -144.288 Base-Backbone interact. energy: -0.581 local terms energy: -146.849949 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -26.886 flat angles C4'-P-C4' energy: -27.331 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: -46.421 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: 2 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -401.040105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.040105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.189615 (E_RNA) where: Base-Base interactions energy: -271.706 where: short stacking energy: -114.313 Base-Backbone interact. energy: 0.674 local terms energy: -130.158030 where: bonds (distance) C4'-P energy: -22.686 bonds (distance) P-C4' energy: -28.332 flat angles C4'-P-C4' energy: -25.196 flat angles P-C4'-P energy: -19.945 tors. eta vs tors. theta energy: -33.998 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: 10 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -348.570812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.570812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.641263 (E_RNA) where: Base-Base interactions energy: -229.006 where: short stacking energy: -107.184 Base-Backbone interact. energy: -1.498 local terms energy: -118.137474 where: bonds (distance) C4'-P energy: -24.486 bonds (distance) P-C4' energy: -28.267 flat angles C4'-P-C4' energy: -28.579 flat angles P-C4'-P energy: -9.067 tors. eta vs tors. theta energy: -27.738 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: 5 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -302.401766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.401766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.616906 (E_RNA) where: Base-Base interactions energy: -196.882 where: short stacking energy: -91.232 Base-Backbone interact. energy: -0.480 local terms energy: -105.254864 where: bonds (distance) C4'-P energy: -22.768 bonds (distance) P-C4' energy: -28.369 flat angles C4'-P-C4' energy: -19.518 flat angles P-C4'-P energy: -16.423 tors. eta vs tors. theta energy: -18.178 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: 9 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -324.537414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.537414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.569044 (E_RNA) where: Base-Base interactions energy: -208.823 where: short stacking energy: -89.808 Base-Backbone interact. energy: -0.980 local terms energy: -114.766404 where: bonds (distance) C4'-P energy: -21.298 bonds (distance) P-C4' energy: -22.686 flat angles C4'-P-C4' energy: -24.620 flat angles P-C4'-P energy: -21.007 tors. eta vs tors. theta energy: -25.156 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: 7 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -277.865119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.865119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.992271 (E_RNA) where: Base-Base interactions energy: -174.006 where: short stacking energy: -78.005 Base-Backbone interact. energy: -0.172 local terms energy: -103.814536 where: bonds (distance) C4'-P energy: -21.380 bonds (distance) P-C4' energy: -22.678 flat angles C4'-P-C4' energy: -27.976 flat angles P-C4'-P energy: -18.690 tors. eta vs tors. theta energy: -13.090 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -502.370490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.370490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.448749 (E_RNA) where: Base-Base interactions energy: -347.521 where: short stacking energy: -165.431 Base-Backbone interact. energy: -0.003 local terms energy: -154.924314 where: bonds (distance) C4'-P energy: -26.936 bonds (distance) P-C4' energy: -27.368 flat angles C4'-P-C4' energy: -31.786 flat angles P-C4'-P energy: -24.610 tors. eta vs tors. theta energy: -44.224 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: 6 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -484.306374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.306374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.564331 (E_RNA) where: Base-Base interactions energy: -337.805 where: short stacking energy: -151.984 Base-Backbone interact. energy: -0.021 local terms energy: -146.738623 where: bonds (distance) C4'-P energy: -24.002 bonds (distance) P-C4' energy: -26.345 flat angles C4'-P-C4' energy: -31.845 flat angles P-C4'-P energy: -21.324 tors. eta vs tors. theta energy: -43.223 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: 3, replica: 4 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -480.835112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.835112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.854382 (E_RNA) where: Base-Base interactions energy: -330.990 where: short stacking energy: -151.674 Base-Backbone interact. energy: -0.157 local terms energy: -149.706868 where: bonds (distance) C4'-P energy: -25.495 bonds (distance) P-C4' energy: -26.730 flat angles C4'-P-C4' energy: -30.831 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -45.305 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -462.176066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.176066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.226879 (E_RNA) where: Base-Base interactions energy: -320.175 where: short stacking energy: -149.028 Base-Backbone interact. energy: -0.577 local terms energy: -141.474793 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -23.971 flat angles C4'-P-C4' energy: -29.817 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -42.856 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: 174 Temperature: 1.100000 Total energy: -452.218006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.218006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.281218 (E_RNA) where: Base-Base interactions energy: -311.283 where: short stacking energy: -146.077 Base-Backbone interact. energy: -0.042 local terms energy: -140.955964 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -22.412 flat angles C4'-P-C4' energy: -28.363 flat angles P-C4'-P energy: -20.941 tors. eta vs tors. theta energy: -43.440 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: 2 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -394.962387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.962387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.316138 (E_RNA) where: Base-Base interactions energy: -265.160 where: short stacking energy: -123.827 Base-Backbone interact. energy: -0.950 local terms energy: -129.205521 where: bonds (distance) C4'-P energy: -24.457 bonds (distance) P-C4' energy: -23.752 flat angles C4'-P-C4' energy: -26.775 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -31.917 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: 10 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -331.868051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.868051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.881057 (E_RNA) where: Base-Base interactions energy: -225.625 where: short stacking energy: -106.986 Base-Backbone interact. energy: -0.334 local terms energy: -105.922584 where: bonds (distance) C4'-P energy: -21.604 bonds (distance) P-C4' energy: -24.068 flat angles C4'-P-C4' energy: -18.146 flat angles P-C4'-P energy: -17.182 tors. eta vs tors. theta energy: -24.922 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -307.956667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.956667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.014873 (E_RNA) where: Base-Base interactions energy: -191.192 where: short stacking energy: -89.424 Base-Backbone interact. energy: -0.354 local terms energy: -116.469270 where: bonds (distance) C4'-P energy: -27.111 bonds (distance) P-C4' energy: -26.070 flat angles C4'-P-C4' energy: -21.941 flat angles P-C4'-P energy: -19.571 tors. eta vs tors. theta energy: -21.776 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -308.046519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.046519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.154150 (E_RNA) where: Base-Base interactions energy: -204.173 where: short stacking energy: -91.551 Base-Backbone interact. energy: 1.866 local terms energy: -105.847681 where: bonds (distance) C4'-P energy: -28.112 bonds (distance) P-C4' energy: -17.143 flat angles C4'-P-C4' energy: -28.244 flat angles P-C4'-P energy: -13.719 tors. eta vs tors. theta energy: -18.629 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -274.317258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.317258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.598302 (E_RNA) where: Base-Base interactions energy: -170.804 where: short stacking energy: -84.126 Base-Backbone interact. energy: 0.362 local terms energy: -104.156110 where: bonds (distance) C4'-P energy: -17.179 bonds (distance) P-C4' energy: -24.956 flat angles C4'-P-C4' energy: -26.356 flat angles P-C4'-P energy: -12.577 tors. eta vs tors. theta energy: -23.088 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: 8 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -493.166551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.166551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.251230 (E_RNA) where: Base-Base interactions energy: -333.029 where: short stacking energy: -153.871 Base-Backbone interact. energy: -0.125 local terms energy: -160.097435 where: bonds (distance) C4'-P energy: -28.805 bonds (distance) P-C4' energy: -29.720 flat angles C4'-P-C4' energy: -34.036 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -47.150 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: 4 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -482.501105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.501105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.617862 (E_RNA) where: Base-Base interactions energy: -329.757 where: short stacking energy: -151.206 Base-Backbone interact. energy: -1.429 local terms energy: -151.431563 where: bonds (distance) C4'-P energy: -20.605 bonds (distance) P-C4' energy: -32.558 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -24.478 tors. eta vs tors. theta energy: -43.401 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: 6 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -471.920553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.920553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.041342 (E_RNA) where: Base-Base interactions energy: -330.404 where: short stacking energy: -152.716 Base-Backbone interact. energy: -0.027 local terms energy: -141.609720 where: bonds (distance) C4'-P energy: -20.476 bonds (distance) P-C4' energy: -21.809 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -22.663 tors. eta vs tors. theta energy: -45.872 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -470.222640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.222640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.271986 (E_RNA) where: Base-Base interactions energy: -318.627 where: short stacking energy: -148.620 Base-Backbone interact. energy: -0.628 local terms energy: -151.017047 where: bonds (distance) C4'-P energy: -26.552 bonds (distance) P-C4' energy: -28.319 flat angles C4'-P-C4' energy: -28.589 flat angles P-C4'-P energy: -23.434 tors. eta vs tors. theta energy: -44.123 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -452.251410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.251410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.303632 (E_RNA) where: Base-Base interactions energy: -314.687 where: short stacking energy: -144.539 Base-Backbone interact. energy: -0.617 local terms energy: -136.999327 where: bonds (distance) C4'-P energy: -24.535 bonds (distance) P-C4' energy: -22.922 flat angles C4'-P-C4' energy: -26.900 flat angles P-C4'-P energy: -23.231 tors. eta vs tors. theta energy: -39.411 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: 175 Temperature: 1.150000 Total energy: -390.480314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.480314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.493032 (E_RNA) where: Base-Base interactions energy: -268.225 where: short stacking energy: -123.553 Base-Backbone interact. energy: -0.146 local terms energy: -122.122062 where: bonds (distance) C4'-P energy: -20.143 bonds (distance) P-C4' energy: -26.372 flat angles C4'-P-C4' energy: -26.301 flat angles P-C4'-P energy: -16.966 tors. eta vs tors. theta energy: -32.339 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -375.108864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.108864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.172321 (E_RNA) where: Base-Base interactions energy: -260.056 where: short stacking energy: -103.127 Base-Backbone interact. energy: -0.791 local terms energy: -114.325179 where: bonds (distance) C4'-P energy: -13.697 bonds (distance) P-C4' energy: -24.267 flat angles C4'-P-C4' energy: -26.730 flat angles P-C4'-P energy: -22.877 tors. eta vs tors. theta energy: -26.755 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: 175 Temperature: 1.250000 Total energy: -292.891597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.891597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.914226 (E_RNA) where: Base-Base interactions energy: -204.320 where: short stacking energy: -100.507 Base-Backbone interact. energy: 2.195 local terms energy: -90.788371 where: bonds (distance) C4'-P energy: -11.952 bonds (distance) P-C4' energy: -23.456 flat angles C4'-P-C4' energy: -23.726 flat angles P-C4'-P energy: -7.936 tors. eta vs tors. theta energy: -23.718 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -298.803873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.803873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.854235 (E_RNA) where: Base-Base interactions energy: -192.792 where: short stacking energy: -77.739 Base-Backbone interact. energy: -0.080 local terms energy: -105.982570 where: bonds (distance) C4'-P energy: -17.059 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -28.426 flat angles P-C4'-P energy: -15.843 tors. eta vs tors. theta energy: -17.814 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: 7 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -278.666679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.666679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.887357 (E_RNA) where: Base-Base interactions energy: -171.204 where: short stacking energy: -75.041 Base-Backbone interact. energy: -0.417 local terms energy: -107.266378 where: bonds (distance) C4'-P energy: -25.107 bonds (distance) P-C4' energy: -28.334 flat angles C4'-P-C4' energy: -28.942 flat angles P-C4'-P energy: -14.043 tors. eta vs tors. theta energy: -10.841 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -492.812886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.812886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.855927 (E_RNA) where: Base-Base interactions energy: -341.631 where: short stacking energy: -158.856 Base-Backbone interact. energy: -0.158 local terms energy: -151.067251 where: bonds (distance) C4'-P energy: -22.676 bonds (distance) P-C4' energy: -30.741 flat angles C4'-P-C4' energy: -30.732 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -43.265 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: 8 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -483.033930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.033930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.071756 (E_RNA) where: Base-Base interactions energy: -336.613 where: short stacking energy: -149.163 Base-Backbone interact. energy: -0.006 local terms energy: -146.452680 where: bonds (distance) C4'-P energy: -31.275 bonds (distance) P-C4' energy: -23.890 flat angles C4'-P-C4' energy: -25.500 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -43.547 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: 6 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -478.327263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.327263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.327263 (E_RNA) where: Base-Base interactions energy: -327.256 where: short stacking energy: -148.677 Base-Backbone interact. energy: -0.174 local terms energy: -150.896757 where: bonds (distance) C4'-P energy: -28.577 bonds (distance) P-C4' energy: -28.891 flat angles C4'-P-C4' energy: -27.912 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -44.261 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -468.096942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.096942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.128358 (E_RNA) where: Base-Base interactions energy: -319.715 where: short stacking energy: -145.624 Base-Backbone interact. energy: -0.243 local terms energy: -148.169934 where: bonds (distance) C4'-P energy: -22.077 bonds (distance) P-C4' energy: -27.067 flat angles C4'-P-C4' energy: -28.548 flat angles P-C4'-P energy: -24.856 tors. eta vs tors. theta energy: -45.622 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -461.645257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.645257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.907117 (E_RNA) where: Base-Base interactions energy: -314.499 where: short stacking energy: -144.555 Base-Backbone interact. energy: -0.009 local terms energy: -147.399436 where: bonds (distance) C4'-P energy: -23.608 bonds (distance) P-C4' energy: -25.708 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -45.551 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -403.348793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.348793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.725597 (E_RNA) where: Base-Base interactions energy: -266.912 where: short stacking energy: -121.516 Base-Backbone interact. energy: 0.240 local terms energy: -137.052974 where: bonds (distance) C4'-P energy: -29.744 bonds (distance) P-C4' energy: -27.504 flat angles C4'-P-C4' energy: -29.091 flat angles P-C4'-P energy: -14.308 tors. eta vs tors. theta energy: -36.406 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: 7, replica: 10 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -377.921600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.921600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.022533 (E_RNA) where: Base-Base interactions energy: -250.155 where: short stacking energy: -114.603 Base-Backbone interact. energy: -0.308 local terms energy: -127.559307 where: bonds (distance) C4'-P energy: -19.373 bonds (distance) P-C4' energy: -26.130 flat angles C4'-P-C4' energy: -30.117 flat angles P-C4'-P energy: -18.068 tors. eta vs tors. theta energy: -33.870 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: 9 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -302.618510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.618510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.807943 (E_RNA) where: Base-Base interactions energy: -187.849 where: short stacking energy: -90.237 Base-Backbone interact. energy: -0.440 local terms energy: -114.519020 where: bonds (distance) C4'-P energy: -24.374 bonds (distance) P-C4' energy: -27.664 flat angles C4'-P-C4' energy: -29.316 flat angles P-C4'-P energy: -15.560 tors. eta vs tors. theta energy: -17.604 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -290.501250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.501250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.796222 (E_RNA) where: Base-Base interactions energy: -181.912 where: short stacking energy: -82.983 Base-Backbone interact. energy: -0.181 local terms energy: -108.703205 where: bonds (distance) C4'-P energy: -25.447 bonds (distance) P-C4' energy: -24.534 flat angles C4'-P-C4' energy: -26.458 flat angles P-C4'-P energy: -15.532 tors. eta vs tors. theta energy: -16.731 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: 5 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -271.740084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.740084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.788116 (E_RNA) where: Base-Base interactions energy: -170.671 where: short stacking energy: -75.686 Base-Backbone interact. energy: -1.694 local terms energy: -99.423120 where: bonds (distance) C4'-P energy: -23.951 bonds (distance) P-C4' energy: -22.087 flat angles C4'-P-C4' energy: -22.537 flat angles P-C4'-P energy: -13.257 tors. eta vs tors. theta energy: -17.590 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: 177 Temperature: 0.900000 Total energy: -485.509409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.509409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.509409 (E_RNA) where: Base-Base interactions energy: -333.759 where: short stacking energy: -144.599 Base-Backbone interact. energy: -0.035 local terms energy: -151.715707 where: bonds (distance) C4'-P energy: -30.994 bonds (distance) P-C4' energy: -28.405 flat angles C4'-P-C4' energy: -27.973 flat angles P-C4'-P energy: -20.158 tors. eta vs tors. theta energy: -44.185 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: 2, replica: 6 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -478.340365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.340365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.384148 (E_RNA) where: Base-Base interactions energy: -327.826 where: short stacking energy: -147.436 Base-Backbone interact. energy: -1.020 local terms energy: -149.537911 where: bonds (distance) C4'-P energy: -18.761 bonds (distance) P-C4' energy: -28.536 flat angles C4'-P-C4' energy: -33.575 flat angles P-C4'-P energy: -26.510 tors. eta vs tors. theta energy: -42.156 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: 8 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -474.231128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.231128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.431292 (E_RNA) where: Base-Base interactions energy: -324.590 where: short stacking energy: -157.443 Base-Backbone interact. energy: -0.201 local terms energy: -149.640021 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -26.257 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -18.855 tors. eta vs tors. theta energy: -45.758 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: 1 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -465.240822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.240822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.265119 (E_RNA) where: Base-Base interactions energy: -314.713 where: short stacking energy: -141.423 Base-Backbone interact. energy: -0.010 local terms energy: -150.542053 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -25.217 flat angles C4'-P-C4' energy: -33.067 flat angles P-C4'-P energy: -23.865 tors. eta vs tors. theta energy: -43.015 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -434.541587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.541587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.614371 (E_RNA) where: Base-Base interactions energy: -295.645 where: short stacking energy: -134.700 Base-Backbone interact. energy: -0.495 local terms energy: -138.474971 where: bonds (distance) C4'-P energy: -22.956 bonds (distance) P-C4' energy: -26.739 flat angles C4'-P-C4' energy: -29.944 flat angles P-C4'-P energy: -19.082 tors. eta vs tors. theta energy: -39.755 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: 2 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -409.469087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.469087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.506842 (E_RNA) where: Base-Base interactions energy: -277.503 where: short stacking energy: -126.284 Base-Backbone interact. energy: -0.095 local terms energy: -131.908948 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -21.475 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -19.373 tors. eta vs tors. theta energy: -37.413 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: 177 Temperature: 1.200000 Total energy: -346.731707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.731707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.810594 (E_RNA) where: Base-Base interactions energy: -229.892 where: short stacking energy: -95.201 Base-Backbone interact. energy: -0.770 local terms energy: -116.148860 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -22.698 flat angles C4'-P-C4' energy: -23.796 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -24.439 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -304.369681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.369681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.453897 (E_RNA) where: Base-Base interactions energy: -201.267 where: short stacking energy: -90.489 Base-Backbone interact. energy: -0.089 local terms energy: -103.097505 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -19.170 flat angles C4'-P-C4' energy: -25.678 flat angles P-C4'-P energy: -14.091 tors. eta vs tors. theta energy: -22.959 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: 9 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -296.837911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.837911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.906924 (E_RNA) where: Base-Base interactions energy: -195.598 where: short stacking energy: -81.095 Base-Backbone interact. energy: -0.593 local terms energy: -100.716282 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -24.471 flat angles C4'-P-C4' energy: -26.581 flat angles P-C4'-P energy: -10.302 tors. eta vs tors. theta energy: -15.306 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: 5 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -277.040771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.040771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.136931 (E_RNA) where: Base-Base interactions energy: -172.420 where: short stacking energy: -72.685 Base-Backbone interact. energy: -1.024 local terms energy: -103.692610 where: bonds (distance) C4'-P energy: -25.612 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -25.186 flat angles P-C4'-P energy: -17.217 tors. eta vs tors. theta energy: -9.768 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: 6 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -487.010746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.010746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.049360 (E_RNA) where: Base-Base interactions energy: -335.034 where: short stacking energy: -158.926 Base-Backbone interact. energy: -0.968 local terms energy: -151.046768 where: bonds (distance) C4'-P energy: -21.161 bonds (distance) P-C4' energy: -29.079 flat angles C4'-P-C4' energy: -30.013 flat angles P-C4'-P energy: -24.331 tors. eta vs tors. theta energy: -46.463 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -485.377729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.377729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.396536 (E_RNA) where: Base-Base interactions energy: -335.854 where: short stacking energy: -156.216 Base-Backbone interact. energy: -0.010 local terms energy: -149.532079 where: bonds (distance) C4'-P energy: -24.051 bonds (distance) P-C4' energy: -27.190 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -21.164 tors. eta vs tors. theta energy: -46.352 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: 178 Temperature: 1.000000 Total energy: -469.284513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.284513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.284513 (E_RNA) where: Base-Base interactions energy: -322.876 where: short stacking energy: -154.755 Base-Backbone interact. energy: -0.344 local terms energy: -146.063678 where: bonds (distance) C4'-P energy: -25.335 bonds (distance) P-C4' energy: -25.293 flat angles C4'-P-C4' energy: -29.145 flat angles P-C4'-P energy: -19.786 tors. eta vs tors. theta energy: -46.504 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -468.422214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.422214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.506743 (E_RNA) where: Base-Base interactions energy: -328.005 where: short stacking energy: -150.353 Base-Backbone interact. energy: 0.295 local terms energy: -140.796276 where: bonds (distance) C4'-P energy: -24.764 bonds (distance) P-C4' energy: -27.945 flat angles C4'-P-C4' energy: -27.438 flat angles P-C4'-P energy: -15.438 tors. eta vs tors. theta energy: -45.211 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -457.386944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.386944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.649275 (E_RNA) where: Base-Base interactions energy: -317.778 where: short stacking energy: -146.198 Base-Backbone interact. energy: -0.733 local terms energy: -139.138592 where: bonds (distance) C4'-P energy: -27.127 bonds (distance) P-C4' energy: -22.187 flat angles C4'-P-C4' energy: -26.983 flat angles P-C4'-P energy: -20.887 tors. eta vs tors. theta energy: -41.955 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -424.075136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.075136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.214778 (E_RNA) where: Base-Base interactions energy: -291.832 where: short stacking energy: -128.512 Base-Backbone interact. energy: -0.149 local terms energy: -132.234574 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -26.128 flat angles C4'-P-C4' energy: -26.828 flat angles P-C4'-P energy: -15.045 tors. eta vs tors. theta energy: -40.044 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -361.062201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.062201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.208062 (E_RNA) where: Base-Base interactions energy: -226.346 where: short stacking energy: -110.259 Base-Backbone interact. energy: -0.306 local terms energy: -134.555477 where: bonds (distance) C4'-P energy: -25.417 bonds (distance) P-C4' energy: -27.395 flat angles C4'-P-C4' energy: -27.071 flat angles P-C4'-P energy: -22.931 tors. eta vs tors. theta energy: -31.741 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: 178 Temperature: 1.250000 Total energy: -338.546744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.546744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.603504 (E_RNA) where: Base-Base interactions energy: -217.858 where: short stacking energy: -105.516 Base-Backbone interact. energy: -0.063 local terms energy: -120.683269 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -30.327 flat angles C4'-P-C4' energy: -28.062 flat angles P-C4'-P energy: -14.427 tors. eta vs tors. theta energy: -22.556 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -279.044630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.044630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.052169 (E_RNA) where: Base-Base interactions energy: -183.175 where: short stacking energy: -74.862 Base-Backbone interact. energy: -1.060 local terms energy: -94.817002 where: bonds (distance) C4'-P energy: -17.515 bonds (distance) P-C4' energy: -26.902 flat angles C4'-P-C4' energy: -20.392 flat angles P-C4'-P energy: -21.133 tors. eta vs tors. theta energy: -8.874 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -297.309152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.309152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.309152 (E_RNA) where: Base-Base interactions energy: -196.444 where: short stacking energy: -88.443 Base-Backbone interact. energy: -0.569 local terms energy: -100.296453 where: bonds (distance) C4'-P energy: -27.978 bonds (distance) P-C4' energy: -21.714 flat angles C4'-P-C4' energy: -23.920 flat angles P-C4'-P energy: -6.199 tors. eta vs tors. theta energy: -20.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -488.894204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.894204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.894204 (E_RNA) where: Base-Base interactions energy: -332.672 where: short stacking energy: -156.789 Base-Backbone interact. energy: 0.480 local terms energy: -156.702623 where: bonds (distance) C4'-P energy: -26.233 bonds (distance) P-C4' energy: -27.072 flat angles C4'-P-C4' energy: -30.684 flat angles P-C4'-P energy: -26.584 tors. eta vs tors. theta energy: -46.129 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -485.558379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.558379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.573539 (E_RNA) where: Base-Base interactions energy: -334.480 where: short stacking energy: -149.188 Base-Backbone interact. energy: -0.683 local terms energy: -150.410788 where: bonds (distance) C4'-P energy: -27.326 bonds (distance) P-C4' energy: -31.479 flat angles C4'-P-C4' energy: -28.837 flat angles P-C4'-P energy: -16.097 tors. eta vs tors. theta energy: -46.671 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: 179 Temperature: 1.000000 Total energy: -477.058200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.058200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.058200 (E_RNA) where: Base-Base interactions energy: -325.938 where: short stacking energy: -154.275 Base-Backbone interact. energy: -0.028 local terms energy: -151.092403 where: bonds (distance) C4'-P energy: -29.839 bonds (distance) P-C4' energy: -25.142 flat angles C4'-P-C4' energy: -29.609 flat angles P-C4'-P energy: -21.255 tors. eta vs tors. theta energy: -45.246 Dist. restrs. and SS energy: 0.000 (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: 179 Temperature: 1.050000 Total energy: -460.819712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.819712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.891331 (E_RNA) where: Base-Base interactions energy: -319.939 where: short stacking energy: -138.615 Base-Backbone interact. energy: -0.133 local terms energy: -140.819692 where: bonds (distance) C4'-P energy: -24.080 bonds (distance) P-C4' energy: -29.364 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -17.628 tors. eta vs tors. theta energy: -41.595 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: 179 Temperature: 1.100000 Total energy: -447.521345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.521345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.568287 (E_RNA) where: Base-Base interactions energy: -310.293 where: short stacking energy: -138.604 Base-Backbone interact. energy: -0.096 local terms energy: -137.179163 where: bonds (distance) C4'-P energy: -19.899 bonds (distance) P-C4' energy: -24.612 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -20.202 tors. eta vs tors. theta energy: -41.086 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: 2 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -446.097352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.097352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.249308 (E_RNA) where: Base-Base interactions energy: -304.527 where: short stacking energy: -131.252 Base-Backbone interact. energy: -0.095 local terms energy: -141.627387 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -28.293 flat angles P-C4'-P energy: -20.550 tors. eta vs tors. theta energy: -44.713 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: 10 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -334.436737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.436737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.466742 (E_RNA) where: Base-Base interactions energy: -226.093 where: short stacking energy: -98.955 Base-Backbone interact. energy: 0.465 local terms energy: -108.838922 where: bonds (distance) C4'-P energy: -20.511 bonds (distance) P-C4' energy: -25.105 flat angles C4'-P-C4' energy: -22.836 flat angles P-C4'-P energy: -19.373 tors. eta vs tors. theta energy: -21.014 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: 7 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -343.531643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.531643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.739633 (E_RNA) where: Base-Base interactions energy: -236.831 where: short stacking energy: -103.075 Base-Backbone interact. energy: -0.214 local terms energy: -106.694721 where: bonds (distance) C4'-P energy: -20.539 bonds (distance) P-C4' energy: -24.171 flat angles C4'-P-C4' energy: -21.255 flat angles P-C4'-P energy: -19.511 tors. eta vs tors. theta energy: -21.219 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: 5 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -299.645690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.645690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.824667 (E_RNA) where: Base-Base interactions energy: -183.645 where: short stacking energy: -86.219 Base-Backbone interact. energy: -0.088 local terms energy: -116.092058 where: bonds (distance) C4'-P energy: -16.405 bonds (distance) P-C4' energy: -29.944 flat angles C4'-P-C4' energy: -26.437 flat angles P-C4'-P energy: -15.200 tors. eta vs tors. theta energy: -28.107 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: 9 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -294.687852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.687852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.785666 (E_RNA) where: Base-Base interactions energy: -191.396 where: short stacking energy: -88.054 Base-Backbone interact. energy: -0.788 local terms energy: -102.601800 where: bonds (distance) C4'-P energy: -21.737 bonds (distance) P-C4' energy: -20.415 flat angles C4'-P-C4' energy: -22.749 flat angles P-C4'-P energy: -17.374 tors. eta vs tors. theta energy: -20.326 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: 6 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -491.222827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.222827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.237108 (E_RNA) where: Base-Base interactions energy: -328.238 where: short stacking energy: -149.836 Base-Backbone interact. energy: -0.290 local terms energy: -162.709034 where: bonds (distance) C4'-P energy: -29.884 bonds (distance) P-C4' energy: -29.581 flat angles C4'-P-C4' energy: -32.221 flat angles P-C4'-P energy: -25.272 tors. eta vs tors. theta energy: -45.750 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: 1 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -492.250968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.250968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.267963 (E_RNA) where: Base-Base interactions energy: -338.763 where: short stacking energy: -153.442 Base-Backbone interact. energy: -0.026 local terms energy: -153.478667 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -25.856 flat angles C4'-P-C4' energy: -33.438 flat angles P-C4'-P energy: -20.780 tors. eta vs tors. theta energy: -46.536 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -475.502568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.502568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.548029 (E_RNA) where: Base-Base interactions energy: -325.294 where: short stacking energy: -155.390 Base-Backbone interact. energy: -0.256 local terms energy: -149.998264 where: bonds (distance) C4'-P energy: -23.098 bonds (distance) P-C4' energy: -27.809 flat angles C4'-P-C4' energy: -31.274 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: -45.734 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: 3 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -469.799049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.799049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.873105 (E_RNA) where: Base-Base interactions energy: -318.581 where: short stacking energy: -143.547 Base-Backbone interact. energy: -0.185 local terms energy: -151.106533 where: bonds (distance) C4'-P energy: -31.345 bonds (distance) P-C4' energy: -24.864 flat angles C4'-P-C4' energy: -27.532 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: -43.904 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: 2 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -460.408852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.408852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.411370 (E_RNA) where: Base-Base interactions energy: -317.387 where: short stacking energy: -139.256 Base-Backbone interact. energy: -0.685 local terms energy: -142.339231 where: bonds (distance) C4'-P energy: -24.585 bonds (distance) P-C4' energy: -22.811 flat angles C4'-P-C4' energy: -30.548 flat angles P-C4'-P energy: -19.985 tors. eta vs tors. theta energy: -44.410 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -439.170801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.170801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.356023 (E_RNA) where: Base-Base interactions energy: -305.066 where: short stacking energy: -135.628 Base-Backbone interact. energy: -0.204 local terms energy: -134.086780 where: bonds (distance) C4'-P energy: -22.562 bonds (distance) P-C4' energy: -26.733 flat angles C4'-P-C4' energy: -28.452 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: -36.577 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: 10 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -343.071263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.071263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.144339 (E_RNA) where: Base-Base interactions energy: -227.522 where: short stacking energy: -99.196 Base-Backbone interact. energy: -2.366 local terms energy: -113.256043 where: bonds (distance) C4'-P energy: -21.700 bonds (distance) P-C4' energy: -26.146 flat angles C4'-P-C4' energy: -27.319 flat angles P-C4'-P energy: -16.394 tors. eta vs tors. theta energy: -21.697 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: 7 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -340.561000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.561000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.664538 (E_RNA) where: Base-Base interactions energy: -229.346 where: short stacking energy: -105.380 Base-Backbone interact. energy: -0.299 local terms energy: -111.019640 where: bonds (distance) C4'-P energy: -20.977 bonds (distance) P-C4' energy: -24.272 flat angles C4'-P-C4' energy: -22.931 flat angles P-C4'-P energy: -12.188 tors. eta vs tors. theta energy: -30.652 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: 180 Temperature: 1.300000 Total energy: -321.003047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.003047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.270784 (E_RNA) where: Base-Base interactions energy: -216.147 where: short stacking energy: -102.991 Base-Backbone interact. energy: -0.035 local terms energy: -105.088475 where: bonds (distance) C4'-P energy: -18.445 bonds (distance) P-C4' energy: -23.082 flat angles C4'-P-C4' energy: -25.178 flat angles P-C4'-P energy: -12.269 tors. eta vs tors. theta energy: -26.115 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: 5 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -282.056147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.056147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.240345 (E_RNA) where: Base-Base interactions energy: -178.796 where: short stacking energy: -84.394 Base-Backbone interact. energy: -0.162 local terms energy: -103.282859 where: bonds (distance) C4'-P energy: -18.250 bonds (distance) P-C4' energy: -25.094 flat angles C4'-P-C4' energy: -27.542 flat angles P-C4'-P energy: -15.636 tors. eta vs tors. theta energy: -16.761 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: 6 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -500.577732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.577732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.651495 (E_RNA) where: Base-Base interactions energy: -343.981 where: short stacking energy: -159.779 Base-Backbone interact. energy: -0.826 local terms energy: -155.844140 where: bonds (distance) C4'-P energy: -20.061 bonds (distance) P-C4' energy: -28.350 flat angles C4'-P-C4' energy: -34.603 flat angles P-C4'-P energy: -24.270 tors. eta vs tors. theta energy: -48.560 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: 181 Temperature: 0.950000 Total energy: -482.082361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.082361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.237204 (E_RNA) where: Base-Base interactions energy: -328.508 where: short stacking energy: -146.065 Base-Backbone interact. energy: -0.794 local terms energy: -152.935247 where: bonds (distance) C4'-P energy: -25.997 bonds (distance) P-C4' energy: -26.394 flat angles C4'-P-C4' energy: -30.074 flat angles P-C4'-P energy: -24.365 tors. eta vs tors. theta energy: -46.105 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: 1 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -479.029974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.029974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.032806 (E_RNA) where: Base-Base interactions energy: -331.264 where: short stacking energy: -146.998 Base-Backbone interact. energy: -0.610 local terms energy: -147.158662 where: bonds (distance) C4'-P energy: -24.493 bonds (distance) P-C4' energy: -23.123 flat angles C4'-P-C4' energy: -32.339 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -46.638 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: 181 Temperature: 1.050000 Total energy: -483.513088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.513088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.589212 (E_RNA) where: Base-Base interactions energy: -332.066 where: short stacking energy: -149.923 Base-Backbone interact. energy: 0.233 local terms energy: -151.756219 where: bonds (distance) C4'-P energy: -26.194 bonds (distance) P-C4' energy: -25.391 flat angles C4'-P-C4' energy: -31.500 flat angles P-C4'-P energy: -22.870 tors. eta vs tors. theta energy: -45.801 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: 3 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -459.858462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.858462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.923811 (E_RNA) where: Base-Base interactions energy: -321.269 where: short stacking energy: -143.458 Base-Backbone interact. energy: -0.342 local terms energy: -138.313148 where: bonds (distance) C4'-P energy: -28.491 bonds (distance) P-C4' energy: -25.779 flat angles C4'-P-C4' energy: -29.329 flat angles P-C4'-P energy: -19.349 tors. eta vs tors. theta energy: -35.365 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: 181 Temperature: 1.150000 Total energy: -435.478759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.478759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.617172 (E_RNA) where: Base-Base interactions energy: -297.743 where: short stacking energy: -133.926 Base-Backbone interact. energy: -0.083 local terms energy: -137.791231 where: bonds (distance) C4'-P energy: -24.966 bonds (distance) P-C4' energy: -26.863 flat angles C4'-P-C4' energy: -30.870 flat angles P-C4'-P energy: -17.952 tors. eta vs tors. theta energy: -37.141 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: 10 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -395.701856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.701856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.717074 (E_RNA) where: Base-Base interactions energy: -269.837 where: short stacking energy: -120.615 Base-Backbone interact. energy: -0.077 local terms energy: -125.803108 where: bonds (distance) C4'-P energy: -25.624 bonds (distance) P-C4' energy: -27.538 flat angles C4'-P-C4' energy: -26.441 flat angles P-C4'-P energy: -17.519 tors. eta vs tors. theta energy: -28.681 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -324.255059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.255059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.255059 (E_RNA) where: Base-Base interactions energy: -224.152 where: short stacking energy: -110.177 Base-Backbone interact. energy: -0.999 local terms energy: -99.103837 where: bonds (distance) C4'-P energy: -20.147 bonds (distance) P-C4' energy: -22.926 flat angles C4'-P-C4' energy: -19.879 flat angles P-C4'-P energy: -17.918 tors. eta vs tors. theta energy: -18.233 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: 9, replica: 9 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -274.353546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.353546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.437389 (E_RNA) where: Base-Base interactions energy: -176.664 where: short stacking energy: -76.501 Base-Backbone interact. energy: -0.221 local terms energy: -97.552140 where: bonds (distance) C4'-P energy: -21.374 bonds (distance) P-C4' energy: -28.963 flat angles C4'-P-C4' energy: -23.650 flat angles P-C4'-P energy: -13.712 tors. eta vs tors. theta energy: -9.854 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: 5 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -287.557599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.557599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.070791 (E_RNA) where: Base-Base interactions energy: -189.277 where: short stacking energy: -76.427 Base-Backbone interact. energy: -0.761 local terms energy: -98.032820 where: bonds (distance) C4'-P energy: -22.308 bonds (distance) P-C4' energy: -24.873 flat angles C4'-P-C4' energy: -18.876 flat angles P-C4'-P energy: -15.097 tors. eta vs tors. theta energy: -16.879 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -497.176182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.176182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.215588 (E_RNA) where: Base-Base interactions energy: -345.293 where: short stacking energy: -156.883 Base-Backbone interact. energy: -0.001 local terms energy: -151.921836 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -24.701 flat angles C4'-P-C4' energy: -29.501 flat angles P-C4'-P energy: -25.034 tors. eta vs tors. theta energy: -46.935 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -482.972453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.972453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.025669 (E_RNA) where: Base-Base interactions energy: -322.405 where: short stacking energy: -152.473 Base-Backbone interact. energy: -0.653 local terms energy: -159.967069 where: bonds (distance) C4'-P energy: -28.555 bonds (distance) P-C4' energy: -29.416 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -24.539 tors. eta vs tors. theta energy: -47.362 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -485.204074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.204074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.336398 (E_RNA) where: Base-Base interactions energy: -336.259 where: short stacking energy: -154.809 Base-Backbone interact. energy: -0.243 local terms energy: -148.833767 where: bonds (distance) C4'-P energy: -23.297 bonds (distance) P-C4' energy: -29.412 flat angles C4'-P-C4' energy: -29.712 flat angles P-C4'-P energy: -20.269 tors. eta vs tors. theta energy: -46.144 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: 1 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -466.323444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.323444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.376710 (E_RNA) where: Base-Base interactions energy: -315.434 where: short stacking energy: -144.690 Base-Backbone interact. energy: -0.335 local terms energy: -150.608375 where: bonds (distance) C4'-P energy: -26.709 bonds (distance) P-C4' energy: -30.631 flat angles C4'-P-C4' energy: -31.871 flat angles P-C4'-P energy: -13.705 tors. eta vs tors. theta energy: -47.693 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -462.228441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.228441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.366543 (E_RNA) where: Base-Base interactions energy: -320.657 where: short stacking energy: -148.463 Base-Backbone interact. energy: -1.083 local terms energy: -140.626220 where: bonds (distance) C4'-P energy: -18.147 bonds (distance) P-C4' energy: -25.827 flat angles C4'-P-C4' energy: -29.091 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -44.172 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -432.379026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.379026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.429908 (E_RNA) where: Base-Base interactions energy: -301.897 where: short stacking energy: -138.489 Base-Backbone interact. energy: 0.216 local terms energy: -130.748926 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -22.813 flat angles C4'-P-C4' energy: -24.386 flat angles P-C4'-P energy: -12.750 tors. eta vs tors. theta energy: -46.035 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: 10 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -383.579674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.579674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.727689 (E_RNA) where: Base-Base interactions energy: -269.895 where: short stacking energy: -114.843 Base-Backbone interact. energy: -0.098 local terms energy: -113.734853 where: bonds (distance) C4'-P energy: -21.268 bonds (distance) P-C4' energy: -26.117 flat angles C4'-P-C4' energy: -20.392 flat angles P-C4'-P energy: -17.826 tors. eta vs tors. theta energy: -28.131 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: 7 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -335.326978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.326978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.525799 (E_RNA) where: Base-Base interactions energy: -225.213 where: short stacking energy: -98.689 Base-Backbone interact. energy: -2.446 local terms energy: -107.866632 where: bonds (distance) C4'-P energy: -17.349 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -24.884 flat angles P-C4'-P energy: -19.220 tors. eta vs tors. theta energy: -22.061 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: 9, replica: 9 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -283.755844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.755844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.013730 (E_RNA) where: Base-Base interactions energy: -176.070 where: short stacking energy: -71.021 Base-Backbone interact. energy: -0.633 local terms energy: -107.310806 where: bonds (distance) C4'-P energy: -19.389 bonds (distance) P-C4' energy: -27.723 flat angles C4'-P-C4' energy: -23.360 flat angles P-C4'-P energy: -16.468 tors. eta vs tors. theta energy: -20.370 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -296.606802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.606802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.917069 (E_RNA) where: Base-Base interactions energy: -188.409 where: short stacking energy: -82.335 Base-Backbone interact. energy: -0.406 local terms energy: -108.101583 where: bonds (distance) C4'-P energy: -30.241 bonds (distance) P-C4' energy: -19.187 flat angles C4'-P-C4' energy: -20.754 flat angles P-C4'-P energy: -16.715 tors. eta vs tors. theta energy: -21.206 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -494.294502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.294502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.350498 (E_RNA) where: Base-Base interactions energy: -339.655 where: short stacking energy: -162.887 Base-Backbone interact. energy: -0.040 local terms energy: -154.655677 where: bonds (distance) C4'-P energy: -27.772 bonds (distance) P-C4' energy: -26.229 flat angles C4'-P-C4' energy: -31.174 flat angles P-C4'-P energy: -24.009 tors. eta vs tors. theta energy: -45.472 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -491.937131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.937131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.020872 (E_RNA) where: Base-Base interactions energy: -343.116 where: short stacking energy: -155.998 Base-Backbone interact. energy: -0.031 local terms energy: -148.873660 where: bonds (distance) C4'-P energy: -24.749 bonds (distance) P-C4' energy: -28.993 flat angles C4'-P-C4' energy: -29.196 flat angles P-C4'-P energy: -20.884 tors. eta vs tors. theta energy: -45.051 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: 4 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -466.997348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.997348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.023668 (E_RNA) where: Base-Base interactions energy: -328.878 where: short stacking energy: -150.097 Base-Backbone interact. energy: -0.010 local terms energy: -138.135555 where: bonds (distance) C4'-P energy: -17.240 bonds (distance) P-C4' energy: -28.096 flat angles C4'-P-C4' energy: -29.122 flat angles P-C4'-P energy: -16.831 tors. eta vs tors. theta energy: -46.846 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: 183 Temperature: 1.050000 Total energy: -469.810427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.810427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.879470 (E_RNA) where: Base-Base interactions energy: -317.702 where: short stacking energy: -141.078 Base-Backbone interact. energy: -1.505 local terms energy: -150.672245 where: bonds (distance) C4'-P energy: -29.090 bonds (distance) P-C4' energy: -26.223 flat angles C4'-P-C4' energy: -31.174 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -41.958 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: 183 Temperature: 1.100000 Total energy: -457.867123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.867123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.932973 (E_RNA) where: Base-Base interactions energy: -316.239 where: short stacking energy: -142.747 Base-Backbone interact. energy: -0.022 local terms energy: -141.671760 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -22.241 flat angles C4'-P-C4' energy: -27.922 flat angles P-C4'-P energy: -22.273 tors. eta vs tors. theta energy: -42.624 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: 3 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -441.836778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.836778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.946047 (E_RNA) where: Base-Base interactions energy: -309.980 where: short stacking energy: -137.058 Base-Backbone interact. energy: -0.439 local terms energy: -131.526876 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -24.969 flat angles C4'-P-C4' energy: -24.856 flat angles P-C4'-P energy: -16.720 tors. eta vs tors. theta energy: -41.078 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: 10 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -384.732687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.732687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.907295 (E_RNA) where: Base-Base interactions energy: -256.534 where: short stacking energy: -109.719 Base-Backbone interact. energy: -0.322 local terms energy: -128.051255 where: bonds (distance) C4'-P energy: -25.272 bonds (distance) P-C4' energy: -25.598 flat angles C4'-P-C4' energy: -30.623 flat angles P-C4'-P energy: -17.924 tors. eta vs tors. theta energy: -28.633 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: 7 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -332.961821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.961821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.049655 (E_RNA) where: Base-Base interactions energy: -219.171 where: short stacking energy: -102.102 Base-Backbone interact. energy: -0.287 local terms energy: -113.591973 where: bonds (distance) C4'-P energy: -27.569 bonds (distance) P-C4' energy: -19.890 flat angles C4'-P-C4' energy: -25.522 flat angles P-C4'-P energy: -18.737 tors. eta vs tors. theta energy: -21.873 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -290.116998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.116998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.315659 (E_RNA) where: Base-Base interactions energy: -192.272 where: short stacking energy: -90.479 Base-Backbone interact. energy: 0.688 local terms energy: -98.730934 where: bonds (distance) C4'-P energy: -22.602 bonds (distance) P-C4' energy: -16.527 flat angles C4'-P-C4' energy: -24.278 flat angles P-C4'-P energy: -17.949 tors. eta vs tors. theta energy: -17.375 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -299.002336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.002336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.081848 (E_RNA) where: Base-Base interactions energy: -193.240 where: short stacking energy: -78.121 Base-Backbone interact. energy: -0.857 local terms energy: -104.984285 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -20.408 flat angles P-C4'-P energy: -18.837 tors. eta vs tors. theta energy: -16.296 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -496.749231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.749231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.860169 (E_RNA) where: Base-Base interactions energy: -342.398 where: short stacking energy: -153.358 Base-Backbone interact. energy: -0.137 local terms energy: -154.324824 where: bonds (distance) C4'-P energy: -27.533 bonds (distance) P-C4' energy: -29.980 flat angles C4'-P-C4' energy: -31.966 flat angles P-C4'-P energy: -18.756 tors. eta vs tors. theta energy: -46.090 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: 2 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -485.211554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.211554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.427986 (E_RNA) where: Base-Base interactions energy: -327.457 where: short stacking energy: -149.770 Base-Backbone interact. energy: -0.812 local terms energy: -157.159200 where: bonds (distance) C4'-P energy: -27.940 bonds (distance) P-C4' energy: -31.288 flat angles C4'-P-C4' energy: -32.687 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -41.702 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: 4 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -480.123978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.123978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.221613 (E_RNA) where: Base-Base interactions energy: -326.957 where: short stacking energy: -148.465 Base-Backbone interact. energy: -0.015 local terms energy: -153.250161 where: bonds (distance) C4'-P energy: -27.938 bonds (distance) P-C4' energy: -30.107 flat angles C4'-P-C4' energy: -26.000 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -48.071 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: 1 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -456.863596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.863596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.987254 (E_RNA) where: Base-Base interactions energy: -305.380 where: short stacking energy: -145.932 Base-Backbone interact. energy: -0.460 local terms energy: -151.147448 where: bonds (distance) C4'-P energy: -28.982 bonds (distance) P-C4' energy: -26.170 flat angles C4'-P-C4' energy: -30.565 flat angles P-C4'-P energy: -22.693 tors. eta vs tors. theta energy: -42.738 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: 3 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -457.665935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.665935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.811909 (E_RNA) where: Base-Base interactions energy: -318.623 where: short stacking energy: -152.562 Base-Backbone interact. energy: -0.552 local terms energy: -138.636862 where: bonds (distance) C4'-P energy: -25.116 bonds (distance) P-C4' energy: -17.302 flat angles C4'-P-C4' energy: -29.569 flat angles P-C4'-P energy: -20.814 tors. eta vs tors. theta energy: -45.836 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: 184 Temperature: 1.150000 Total energy: -401.992927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.992927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.096242 (E_RNA) where: Base-Base interactions energy: -283.216 where: short stacking energy: -129.316 Base-Backbone interact. energy: -0.116 local terms energy: -118.764361 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -21.328 flat angles C4'-P-C4' energy: -23.581 flat angles P-C4'-P energy: -13.012 tors. eta vs tors. theta energy: -38.746 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: 10 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -384.876328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.876328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.293379 (E_RNA) where: Base-Base interactions energy: -268.637 where: short stacking energy: -124.392 Base-Backbone interact. energy: -0.265 local terms energy: -116.391411 where: bonds (distance) C4'-P energy: -20.122 bonds (distance) P-C4' energy: -16.548 flat angles C4'-P-C4' energy: -25.557 flat angles P-C4'-P energy: -21.934 tors. eta vs tors. theta energy: -32.230 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -334.896513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.896513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.039231 (E_RNA) where: Base-Base interactions energy: -223.975 where: short stacking energy: -100.256 Base-Backbone interact. energy: -0.658 local terms energy: -110.405857 where: bonds (distance) C4'-P energy: -17.396 bonds (distance) P-C4' energy: -28.868 flat angles C4'-P-C4' energy: -26.205 flat angles P-C4'-P energy: -15.659 tors. eta vs tors. theta energy: -22.277 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: 5 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -276.746309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.746309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.054584 (E_RNA) where: Base-Base interactions energy: -178.940 where: short stacking energy: -86.694 Base-Backbone interact. energy: 0.700 local terms energy: -98.813858 where: bonds (distance) C4'-P energy: -16.944 bonds (distance) P-C4' energy: -20.655 flat angles C4'-P-C4' energy: -16.438 flat angles P-C4'-P energy: -20.245 tors. eta vs tors. theta energy: -24.531 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -303.419844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.419844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.490618 (E_RNA) where: Base-Base interactions energy: -203.623 where: short stacking energy: -90.349 Base-Backbone interact. energy: -0.727 local terms energy: -99.141121 where: bonds (distance) C4'-P energy: -22.191 bonds (distance) P-C4' energy: -27.898 flat angles C4'-P-C4' energy: -20.118 flat angles P-C4'-P energy: -8.880 tors. eta vs tors. theta energy: -20.055 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -488.450930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.450930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.453018 (E_RNA) where: Base-Base interactions energy: -326.967 where: short stacking energy: -156.714 Base-Backbone interact. energy: -0.123 local terms energy: -161.363359 where: bonds (distance) C4'-P energy: -31.346 bonds (distance) P-C4' energy: -30.080 flat angles C4'-P-C4' energy: -29.175 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -48.007 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: 185 Temperature: 0.950000 Total energy: -483.038177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.038177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.145144 (E_RNA) where: Base-Base interactions energy: -335.831 where: short stacking energy: -154.882 Base-Backbone interact. energy: -0.062 local terms energy: -147.252880 where: bonds (distance) C4'-P energy: -27.666 bonds (distance) P-C4' energy: -20.875 flat angles C4'-P-C4' energy: -31.526 flat angles P-C4'-P energy: -23.446 tors. eta vs tors. theta energy: -43.739 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: 185 Temperature: 1.000000 Total energy: -474.020899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.020899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.047663 (E_RNA) where: Base-Base interactions energy: -331.715 where: short stacking energy: -151.609 Base-Backbone interact. energy: -0.115 local terms energy: -142.217164 where: bonds (distance) C4'-P energy: -13.817 bonds (distance) P-C4' energy: -29.485 flat angles C4'-P-C4' energy: -28.789 flat angles P-C4'-P energy: -26.794 tors. eta vs tors. theta energy: -43.332 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -463.715760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.715760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.752091 (E_RNA) where: Base-Base interactions energy: -312.290 where: short stacking energy: -144.713 Base-Backbone interact. energy: -0.504 local terms energy: -150.958444 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -30.441 flat angles C4'-P-C4' energy: -32.444 flat angles P-C4'-P energy: -18.862 tors. eta vs tors. theta energy: -44.833 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: 1 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -456.123699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.123699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.160561 (E_RNA) where: Base-Base interactions energy: -307.468 where: short stacking energy: -135.043 Base-Backbone interact. energy: -0.150 local terms energy: -148.541944 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -31.472 flat angles C4'-P-C4' energy: -29.610 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -39.583 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: 185 Temperature: 1.150000 Total energy: -405.285672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.285672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.442039 (E_RNA) where: Base-Base interactions energy: -273.998 where: short stacking energy: -122.224 Base-Backbone interact. energy: -0.102 local terms energy: -131.342434 where: bonds (distance) C4'-P energy: -18.104 bonds (distance) P-C4' energy: -28.954 flat angles C4'-P-C4' energy: -27.484 flat angles P-C4'-P energy: -20.809 tors. eta vs tors. theta energy: -35.991 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -366.001656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.001656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.219696 (E_RNA) where: Base-Base interactions energy: -246.265 where: short stacking energy: -108.385 Base-Backbone interact. energy: -0.208 local terms energy: -119.746131 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -21.668 flat angles C4'-P-C4' energy: -23.423 flat angles P-C4'-P energy: -15.871 tors. eta vs tors. theta energy: -34.032 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: 7 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -383.048487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.048487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.188540 (E_RNA) where: Base-Base interactions energy: -257.369 where: short stacking energy: -111.367 Base-Backbone interact. energy: -0.346 local terms energy: -125.472893 where: bonds (distance) C4'-P energy: -20.563 bonds (distance) P-C4' energy: -27.853 flat angles C4'-P-C4' energy: -28.300 flat angles P-C4'-P energy: -18.806 tors. eta vs tors. theta energy: -29.951 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -308.593401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.593401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.649052 (E_RNA) where: Base-Base interactions energy: -206.593 where: short stacking energy: -98.220 Base-Backbone interact. energy: -0.157 local terms energy: -101.899038 where: bonds (distance) C4'-P energy: -11.316 bonds (distance) P-C4' energy: -21.987 flat angles C4'-P-C4' energy: -25.345 flat angles P-C4'-P energy: -19.640 tors. eta vs tors. theta energy: -23.611 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: 9 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -311.809516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.809516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.939401 (E_RNA) where: Base-Base interactions energy: -201.556 where: short stacking energy: -88.762 Base-Backbone interact. energy: -0.347 local terms energy: -110.036582 where: bonds (distance) C4'-P energy: -26.246 bonds (distance) P-C4' energy: -23.533 flat angles C4'-P-C4' energy: -28.054 flat angles P-C4'-P energy: -14.126 tors. eta vs tors. theta energy: -18.078 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: 4 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -498.238048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.238048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.238048 (E_RNA) where: Base-Base interactions energy: -338.804 where: short stacking energy: -158.142 Base-Backbone interact. energy: -0.012 local terms energy: -159.422715 where: bonds (distance) C4'-P energy: -28.451 bonds (distance) P-C4' energy: -34.385 flat angles C4'-P-C4' energy: -30.063 flat angles P-C4'-P energy: -17.678 tors. eta vs tors. theta energy: -48.846 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: 2, replica: 6 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -482.030392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.030392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.042713 (E_RNA) where: Base-Base interactions energy: -335.200 where: short stacking energy: -161.380 Base-Backbone interact. energy: -0.440 local terms energy: -146.402434 where: bonds (distance) C4'-P energy: -26.793 bonds (distance) P-C4' energy: -19.910 flat angles C4'-P-C4' energy: -32.091 flat angles P-C4'-P energy: -20.876 tors. eta vs tors. theta energy: -46.732 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: 186 Temperature: 1.000000 Total energy: -471.280752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.280752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.502393 (E_RNA) where: Base-Base interactions energy: -324.189 where: short stacking energy: -147.118 Base-Backbone interact. energy: -0.177 local terms energy: -147.136767 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -24.082 flat angles C4'-P-C4' energy: -34.006 flat angles P-C4'-P energy: -19.357 tors. eta vs tors. theta energy: -44.480 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: 2 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -455.705179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.705179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.760783 (E_RNA) where: Base-Base interactions energy: -315.794 where: short stacking energy: -145.277 Base-Backbone interact. energy: -0.018 local terms energy: -139.948879 where: bonds (distance) C4'-P energy: -27.156 bonds (distance) P-C4' energy: -26.322 flat angles C4'-P-C4' energy: -26.118 flat angles P-C4'-P energy: -18.823 tors. eta vs tors. theta energy: -41.530 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -420.571458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.571458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.990599 (E_RNA) where: Base-Base interactions energy: -282.358 where: short stacking energy: -136.834 Base-Backbone interact. energy: -0.072 local terms energy: -138.560106 where: bonds (distance) C4'-P energy: -22.630 bonds (distance) P-C4' energy: -25.192 flat angles C4'-P-C4' energy: -30.496 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -40.161 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -409.893925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.893925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.954717 (E_RNA) where: Base-Base interactions energy: -283.163 where: short stacking energy: -129.027 Base-Backbone interact. energy: -0.039 local terms energy: -126.752830 where: bonds (distance) C4'-P energy: -16.478 bonds (distance) P-C4' energy: -29.340 flat angles C4'-P-C4' energy: -26.098 flat angles P-C4'-P energy: -19.679 tors. eta vs tors. theta energy: -35.158 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: 186 Temperature: 1.200000 Total energy: -397.291308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.291308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.306984 (E_RNA) where: Base-Base interactions energy: -273.470 where: short stacking energy: -124.147 Base-Backbone interact. energy: -0.585 local terms energy: -123.251884 where: bonds (distance) C4'-P energy: -20.657 bonds (distance) P-C4' energy: -24.219 flat angles C4'-P-C4' energy: -24.348 flat angles P-C4'-P energy: -18.330 tors. eta vs tors. theta energy: -35.697 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: 10 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -394.319202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.319202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.463608 (E_RNA) where: Base-Base interactions energy: -267.732 where: short stacking energy: -117.194 Base-Backbone interact. energy: -0.224 local terms energy: -126.507570 where: bonds (distance) C4'-P energy: -27.330 bonds (distance) P-C4' energy: -20.303 flat angles C4'-P-C4' energy: -27.647 flat angles P-C4'-P energy: -20.048 tors. eta vs tors. theta energy: -31.180 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: 186 Temperature: 1.300000 Total energy: -331.071078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.071078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.084029 (E_RNA) where: Base-Base interactions energy: -220.087 where: short stacking energy: -93.285 Base-Backbone interact. energy: -0.233 local terms energy: -110.764087 where: bonds (distance) C4'-P energy: -27.337 bonds (distance) P-C4' energy: -26.304 flat angles C4'-P-C4' energy: -28.302 flat angles P-C4'-P energy: -11.043 tors. eta vs tors. theta energy: -17.777 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: 5 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -275.319911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.319911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.362089 (E_RNA) where: Base-Base interactions energy: -173.225 where: short stacking energy: -78.019 Base-Backbone interact. energy: -0.185 local terms energy: -101.952595 where: bonds (distance) C4'-P energy: -21.462 bonds (distance) P-C4' energy: -22.722 flat angles C4'-P-C4' energy: -26.869 flat angles P-C4'-P energy: -12.302 tors. eta vs tors. theta energy: -18.597 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: 187 Temperature: 0.900000 Total energy: -491.321090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.321090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.342278 (E_RNA) where: Base-Base interactions energy: -329.872 where: short stacking energy: -154.435 Base-Backbone interact. energy: -0.296 local terms energy: -161.174356 where: bonds (distance) C4'-P energy: -25.619 bonds (distance) P-C4' energy: -27.695 flat angles C4'-P-C4' energy: -33.119 flat angles P-C4'-P energy: -26.218 tors. eta vs tors. theta energy: -48.524 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -481.026803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.026803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.037474 (E_RNA) where: Base-Base interactions energy: -329.816 where: short stacking energy: -148.511 Base-Backbone interact. energy: -0.065 local terms energy: -151.156754 where: bonds (distance) C4'-P energy: -22.883 bonds (distance) P-C4' energy: -32.008 flat angles C4'-P-C4' energy: -28.793 flat angles P-C4'-P energy: -20.522 tors. eta vs tors. theta energy: -46.952 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -474.560173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.560173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.560173 (E_RNA) where: Base-Base interactions energy: -327.500 where: short stacking energy: -153.716 Base-Backbone interact. energy: -0.073 local terms energy: -146.987262 where: bonds (distance) C4'-P energy: -25.677 bonds (distance) P-C4' energy: -25.335 flat angles C4'-P-C4' energy: -29.780 flat angles P-C4'-P energy: -20.060 tors. eta vs tors. theta energy: -46.136 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: 4, replica: 2 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -476.663699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.663699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.663699 (E_RNA) where: Base-Base interactions energy: -330.895 where: short stacking energy: -151.629 Base-Backbone interact. energy: -0.288 local terms energy: -145.480230 where: bonds (distance) C4'-P energy: -26.588 bonds (distance) P-C4' energy: -18.299 flat angles C4'-P-C4' energy: -33.210 flat angles P-C4'-P energy: -20.521 tors. eta vs tors. theta energy: -46.863 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -449.459123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.459123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.562334 (E_RNA) where: Base-Base interactions energy: -304.676 where: short stacking energy: -142.787 Base-Backbone interact. energy: 0.133 local terms energy: -145.019166 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -26.864 flat angles C4'-P-C4' energy: -29.214 flat angles P-C4'-P energy: -24.761 tors. eta vs tors. theta energy: -38.626 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -411.354873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.354873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.429793 (E_RNA) where: Base-Base interactions energy: -278.794 where: short stacking energy: -125.382 Base-Backbone interact. energy: -0.592 local terms energy: -132.043394 where: bonds (distance) C4'-P energy: -22.100 bonds (distance) P-C4' energy: -26.686 flat angles C4'-P-C4' energy: -27.347 flat angles P-C4'-P energy: -19.768 tors. eta vs tors. theta energy: -36.142 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: 187 Temperature: 1.200000 Total energy: -396.034656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.034656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.389641 (E_RNA) where: Base-Base interactions energy: -255.637 where: short stacking energy: -118.745 Base-Backbone interact. energy: -0.018 local terms energy: -140.735269 where: bonds (distance) C4'-P energy: -28.049 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -20.226 tors. eta vs tors. theta energy: -35.056 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -388.234003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.234003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.303880 (E_RNA) where: Base-Base interactions energy: -270.313 where: short stacking energy: -120.628 Base-Backbone interact. energy: -0.065 local terms energy: -117.925878 where: bonds (distance) C4'-P energy: -18.599 bonds (distance) P-C4' energy: -25.966 flat angles C4'-P-C4' energy: -25.867 flat angles P-C4'-P energy: -14.875 tors. eta vs tors. theta energy: -32.619 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: 187 Temperature: 1.300000 Total energy: -301.400496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.400496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.640960 (E_RNA) where: Base-Base interactions energy: -201.241 where: short stacking energy: -88.714 Base-Backbone interact. energy: 0.961 local terms energy: -101.360965 where: bonds (distance) C4'-P energy: -21.308 bonds (distance) P-C4' energy: -21.228 flat angles C4'-P-C4' energy: -27.723 flat angles P-C4'-P energy: -14.275 tors. eta vs tors. theta energy: -16.827 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -265.405637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.405637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.668444 (E_RNA) where: Base-Base interactions energy: -174.822 where: short stacking energy: -84.548 Base-Backbone interact. energy: 0.485 local terms energy: -91.330542 where: bonds (distance) C4'-P energy: -25.206 bonds (distance) P-C4' energy: -23.754 flat angles C4'-P-C4' energy: -15.436 flat angles P-C4'-P energy: -15.073 tors. eta vs tors. theta energy: -11.861 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -488.971300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.971300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.975130 (E_RNA) where: Base-Base interactions energy: -340.645 where: short stacking energy: -150.570 Base-Backbone interact. energy: -0.020 local terms energy: -148.309722 where: bonds (distance) C4'-P energy: -28.177 bonds (distance) P-C4' energy: -26.511 flat angles C4'-P-C4' energy: -31.805 flat angles P-C4'-P energy: -19.274 tors. eta vs tors. theta energy: -42.543 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: 188 Temperature: 0.950000 Total energy: -475.930164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.930164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.005773 (E_RNA) where: Base-Base interactions energy: -318.707 where: short stacking energy: -150.006 Base-Backbone interact. energy: -0.754 local terms energy: -156.545185 where: bonds (distance) C4'-P energy: -26.457 bonds (distance) P-C4' energy: -30.258 flat angles C4'-P-C4' energy: -26.405 flat angles P-C4'-P energy: -26.751 tors. eta vs tors. theta energy: -46.675 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: 2 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -471.437201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.437201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.437201 (E_RNA) where: Base-Base interactions energy: -327.629 where: short stacking energy: -141.763 Base-Backbone interact. energy: -0.008 local terms energy: -143.800242 where: bonds (distance) C4'-P energy: -28.831 bonds (distance) P-C4' energy: -24.018 flat angles C4'-P-C4' energy: -29.565 flat angles P-C4'-P energy: -19.088 tors. eta vs tors. theta energy: -42.299 Dist. restrs. and SS energy: -0.000 (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: 188 Temperature: 1.050000 Total energy: -464.715049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.715049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.799932 (E_RNA) where: Base-Base interactions energy: -320.752 where: short stacking energy: -143.285 Base-Backbone interact. energy: -0.013 local terms energy: -144.035115 where: bonds (distance) C4'-P energy: -28.975 bonds (distance) P-C4' energy: -24.429 flat angles C4'-P-C4' energy: -26.955 flat angles P-C4'-P energy: -22.920 tors. eta vs tors. theta energy: -40.756 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: 188 Temperature: 1.100000 Total energy: -465.489454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.489454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.752643 (E_RNA) where: Base-Base interactions energy: -330.091 where: short stacking energy: -142.795 Base-Backbone interact. energy: -0.261 local terms energy: -135.400219 where: bonds (distance) C4'-P energy: -20.867 bonds (distance) P-C4' energy: -22.564 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -17.980 tors. eta vs tors. theta energy: -43.764 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -400.503490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.503490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.680071 (E_RNA) where: Base-Base interactions energy: -262.557 where: short stacking energy: -111.645 Base-Backbone interact. energy: -0.752 local terms energy: -137.370694 where: bonds (distance) C4'-P energy: -28.652 bonds (distance) P-C4' energy: -27.560 flat angles C4'-P-C4' energy: -29.725 flat angles P-C4'-P energy: -21.652 tors. eta vs tors. theta energy: -29.781 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -395.953727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.953727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.000023 (E_RNA) where: Base-Base interactions energy: -265.344 where: short stacking energy: -125.533 Base-Backbone interact. energy: -0.113 local terms energy: -130.543322 where: bonds (distance) C4'-P energy: -25.997 bonds (distance) P-C4' energy: -22.890 flat angles C4'-P-C4' energy: -25.822 flat angles P-C4'-P energy: -17.747 tors. eta vs tors. theta energy: -38.088 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -346.089679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.089679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.283007 (E_RNA) where: Base-Base interactions energy: -232.552 where: short stacking energy: -108.170 Base-Backbone interact. energy: 0.741 local terms energy: -114.471921 where: bonds (distance) C4'-P energy: -25.641 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -22.393 flat angles P-C4'-P energy: -15.626 tors. eta vs tors. theta energy: -27.008 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: 9 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -351.893780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.893780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.004841 (E_RNA) where: Base-Base interactions energy: -239.724 where: short stacking energy: -108.718 Base-Backbone interact. energy: 0.165 local terms energy: -112.445242 where: bonds (distance) C4'-P energy: -24.921 bonds (distance) P-C4' energy: -26.234 flat angles C4'-P-C4' energy: -18.503 flat angles P-C4'-P energy: -13.573 tors. eta vs tors. theta energy: -29.213 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: 5 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -276.562159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.562159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.825721 (E_RNA) where: Base-Base interactions energy: -182.615 where: short stacking energy: -87.336 Base-Backbone interact. energy: -0.742 local terms energy: -93.468849 where: bonds (distance) C4'-P energy: -20.297 bonds (distance) P-C4' energy: -14.285 flat angles C4'-P-C4' energy: -28.026 flat angles P-C4'-P energy: -10.124 tors. eta vs tors. theta energy: -20.736 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: 189 Temperature: 0.900000 Total energy: -487.935055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.935055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.049728 (E_RNA) where: Base-Base interactions energy: -341.332 where: short stacking energy: -156.603 Base-Backbone interact. energy: -0.532 local terms energy: -146.185691 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -29.021 flat angles C4'-P-C4' energy: -27.691 flat angles P-C4'-P energy: -19.977 tors. eta vs tors. theta energy: -43.126 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -486.269609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.269609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.355974 (E_RNA) where: Base-Base interactions energy: -333.882 where: short stacking energy: -145.151 Base-Backbone interact. energy: -0.097 local terms energy: -152.376989 where: bonds (distance) C4'-P energy: -28.693 bonds (distance) P-C4' energy: -26.283 flat angles C4'-P-C4' energy: -31.775 flat angles P-C4'-P energy: -20.449 tors. eta vs tors. theta energy: -45.178 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: 189 Temperature: 1.000000 Total energy: -472.907530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.907530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.907530 (E_RNA) where: Base-Base interactions energy: -331.951 where: short stacking energy: -143.063 Base-Backbone interact. energy: -0.086 local terms energy: -140.870755 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -24.761 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -40.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -467.626311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.626311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.746616 (E_RNA) where: Base-Base interactions energy: -321.896 where: short stacking energy: -149.095 Base-Backbone interact. energy: -0.601 local terms energy: -145.249232 where: bonds (distance) C4'-P energy: -25.019 bonds (distance) P-C4' energy: -30.079 flat angles C4'-P-C4' energy: -30.025 flat angles P-C4'-P energy: -16.897 tors. eta vs tors. theta energy: -43.230 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: 6 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -444.973555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.973555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.387496 (E_RNA) where: Base-Base interactions energy: -318.188 where: short stacking energy: -151.168 Base-Backbone interact. energy: -0.154 local terms energy: -127.045514 where: bonds (distance) C4'-P energy: -19.098 bonds (distance) P-C4' energy: -16.388 flat angles C4'-P-C4' energy: -32.140 flat angles P-C4'-P energy: -11.408 tors. eta vs tors. theta energy: -48.012 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: 6, replica: 7 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -404.446174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.446174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.577971 (E_RNA) where: Base-Base interactions energy: -280.541 where: short stacking energy: -129.789 Base-Backbone interact. energy: -0.006 local terms energy: -124.030681 where: bonds (distance) C4'-P energy: -27.371 bonds (distance) P-C4' energy: -17.255 flat angles C4'-P-C4' energy: -24.721 flat angles P-C4'-P energy: -22.708 tors. eta vs tors. theta energy: -31.975 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: 8 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -384.481494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.481494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.524917 (E_RNA) where: Base-Base interactions energy: -264.820 where: short stacking energy: -112.596 Base-Backbone interact. energy: 0.680 local terms energy: -120.384596 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -23.129 flat angles C4'-P-C4' energy: -27.651 flat angles P-C4'-P energy: -17.199 tors. eta vs tors. theta energy: -28.808 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: 9 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -347.681515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.681515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.682269 (E_RNA) where: Base-Base interactions energy: -221.025 where: short stacking energy: -103.653 Base-Backbone interact. energy: -0.644 local terms energy: -126.012583 where: bonds (distance) C4'-P energy: -26.871 bonds (distance) P-C4' energy: -29.302 flat angles C4'-P-C4' energy: -22.030 flat angles P-C4'-P energy: -16.490 tors. eta vs tors. theta energy: -31.320 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: 10 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -337.013720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.013720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.289701 (E_RNA) where: Base-Base interactions energy: -223.509 where: short stacking energy: -100.673 Base-Backbone interact. energy: -0.640 local terms energy: -113.141359 where: bonds (distance) C4'-P energy: -19.382 bonds (distance) P-C4' energy: -21.564 flat angles C4'-P-C4' energy: -26.565 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -24.440 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -289.106584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.106584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.207207 (E_RNA) where: Base-Base interactions energy: -186.987 where: short stacking energy: -82.874 Base-Backbone interact. energy: -0.195 local terms energy: -102.024668 where: bonds (distance) C4'-P energy: -19.066 bonds (distance) P-C4' energy: -24.218 flat angles C4'-P-C4' energy: -24.359 flat angles P-C4'-P energy: -17.228 tors. eta vs tors. theta energy: -17.154 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: 3 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -485.575711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.575711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.719795 (E_RNA) where: Base-Base interactions energy: -332.371 where: short stacking energy: -160.769 Base-Backbone interact. energy: -0.005 local terms energy: -153.343305 where: bonds (distance) C4'-P energy: -25.111 bonds (distance) P-C4' energy: -28.442 flat angles C4'-P-C4' energy: -31.394 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -45.323 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: 2 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -479.398666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.398666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.427576 (E_RNA) where: Base-Base interactions energy: -329.073 where: short stacking energy: -148.895 Base-Backbone interact. energy: -0.148 local terms energy: -150.207229 where: bonds (distance) C4'-P energy: -26.038 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -32.263 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -41.523 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -481.670965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.670965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.680955 (E_RNA) where: Base-Base interactions energy: -326.743 where: short stacking energy: -148.600 Base-Backbone interact. energy: -0.007 local terms energy: -154.930158 where: bonds (distance) C4'-P energy: -29.008 bonds (distance) P-C4' energy: -29.144 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -45.161 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: 4 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -456.592855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.592855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.770258 (E_RNA) where: Base-Base interactions energy: -314.270 where: short stacking energy: -141.644 Base-Backbone interact. energy: -0.114 local terms energy: -142.386151 where: bonds (distance) C4'-P energy: -26.277 bonds (distance) P-C4' energy: -23.064 flat angles C4'-P-C4' energy: -33.250 flat angles P-C4'-P energy: -19.792 tors. eta vs tors. theta energy: -40.004 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: 6 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -442.584469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.584469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.687659 (E_RNA) where: Base-Base interactions energy: -307.199 where: short stacking energy: -141.163 Base-Backbone interact. energy: -0.013 local terms energy: -135.474861 where: bonds (distance) C4'-P energy: -22.526 bonds (distance) P-C4' energy: -23.533 flat angles C4'-P-C4' energy: -28.152 flat angles P-C4'-P energy: -19.360 tors. eta vs tors. theta energy: -41.904 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -352.684693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.684693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.813105 (E_RNA) where: Base-Base interactions energy: -231.864 where: short stacking energy: -102.159 Base-Backbone interact. energy: -0.013 local terms energy: -120.935926 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -21.116 flat angles C4'-P-C4' energy: -26.279 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -27.652 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: 8 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -389.760757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.760757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.789169 (E_RNA) where: Base-Base interactions energy: -261.113 where: short stacking energy: -115.927 Base-Backbone interact. energy: -0.649 local terms energy: -128.026554 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -26.231 flat angles C4'-P-C4' energy: -27.223 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: -27.326 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -323.644018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.644018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.830548 (E_RNA) where: Base-Base interactions energy: -217.047 where: short stacking energy: -94.100 Base-Backbone interact. energy: 1.243 local terms energy: -108.026673 where: bonds (distance) C4'-P energy: -22.358 bonds (distance) P-C4' energy: -19.282 flat angles C4'-P-C4' energy: -28.197 flat angles P-C4'-P energy: -17.300 tors. eta vs tors. theta energy: -20.889 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -288.727028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.727028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.853931 (E_RNA) where: Base-Base interactions energy: -195.505 where: short stacking energy: -96.034 Base-Backbone interact. energy: 0.025 local terms energy: -93.373543 where: bonds (distance) C4'-P energy: -24.110 bonds (distance) P-C4' energy: -18.361 flat angles C4'-P-C4' energy: -18.895 flat angles P-C4'-P energy: -9.502 tors. eta vs tors. theta energy: -22.505 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: 10 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -306.614606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.614606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.720662 (E_RNA) where: Base-Base interactions energy: -203.020 where: short stacking energy: -87.737 Base-Backbone interact. energy: 0.486 local terms energy: -104.187055 where: bonds (distance) C4'-P energy: -18.997 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -21.021 flat angles P-C4'-P energy: -15.487 tors. eta vs tors. theta energy: -20.739 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -490.157325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.157325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.200116 (E_RNA) where: Base-Base interactions energy: -342.614 where: short stacking energy: -151.200 Base-Backbone interact. energy: -0.158 local terms energy: -147.427987 where: bonds (distance) C4'-P energy: -26.949 bonds (distance) P-C4' energy: -26.270 flat angles C4'-P-C4' energy: -29.258 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -43.214 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: 1 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -472.501529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.501529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.550655 (E_RNA) where: Base-Base interactions energy: -322.650 where: short stacking energy: -143.515 Base-Backbone interact. energy: -0.211 local terms energy: -149.689529 where: bonds (distance) C4'-P energy: -30.687 bonds (distance) P-C4' energy: -25.964 flat angles C4'-P-C4' energy: -30.342 flat angles P-C4'-P energy: -17.553 tors. eta vs tors. theta energy: -45.143 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -467.982807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.982807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.999971 (E_RNA) where: Base-Base interactions energy: -318.946 where: short stacking energy: -140.007 Base-Backbone interact. energy: -0.050 local terms energy: -149.004087 where: bonds (distance) C4'-P energy: -27.997 bonds (distance) P-C4' energy: -29.599 flat angles C4'-P-C4' energy: -32.078 flat angles P-C4'-P energy: -19.691 tors. eta vs tors. theta energy: -39.639 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -463.975454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.975454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.069601 (E_RNA) where: Base-Base interactions energy: -314.682 where: short stacking energy: -145.170 Base-Backbone interact. energy: -0.090 local terms energy: -149.297536 where: bonds (distance) C4'-P energy: -26.407 bonds (distance) P-C4' energy: -21.040 flat angles C4'-P-C4' energy: -32.609 flat angles P-C4'-P energy: -26.454 tors. eta vs tors. theta energy: -42.788 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -419.191264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.191264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.469468 (E_RNA) where: Base-Base interactions energy: -283.623 where: short stacking energy: -128.385 Base-Backbone interact. energy: -0.191 local terms energy: -135.655503 where: bonds (distance) C4'-P energy: -20.756 bonds (distance) P-C4' energy: -31.228 flat angles C4'-P-C4' energy: -28.097 flat angles P-C4'-P energy: -17.757 tors. eta vs tors. theta energy: -37.818 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -361.215472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.215472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.393794 (E_RNA) where: Base-Base interactions energy: -239.929 where: short stacking energy: -113.306 Base-Backbone interact. energy: -0.749 local terms energy: -120.715749 where: bonds (distance) C4'-P energy: -23.729 bonds (distance) P-C4' energy: -32.325 flat angles C4'-P-C4' energy: -22.648 flat angles P-C4'-P energy: -19.222 tors. eta vs tors. theta energy: -22.791 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -372.295402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.295402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.550851 (E_RNA) where: Base-Base interactions energy: -253.086 where: short stacking energy: -114.113 Base-Backbone interact. energy: -0.283 local terms energy: -119.181725 where: bonds (distance) C4'-P energy: -19.947 bonds (distance) P-C4' energy: -27.488 flat angles C4'-P-C4' energy: -22.455 flat angles P-C4'-P energy: -24.792 tors. eta vs tors. theta energy: -24.501 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: 5 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -313.819499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.819499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.844110 (E_RNA) where: Base-Base interactions energy: -204.804 where: short stacking energy: -86.522 Base-Backbone interact. energy: -2.501 local terms energy: -106.539018 where: bonds (distance) C4'-P energy: -19.734 bonds (distance) P-C4' energy: -28.825 flat angles C4'-P-C4' energy: -20.317 flat angles P-C4'-P energy: -13.666 tors. eta vs tors. theta energy: -23.997 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: 9 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -278.345782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.345782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.582720 (E_RNA) where: Base-Base interactions energy: -173.546 where: short stacking energy: -86.469 Base-Backbone interact. energy: 2.104 local terms energy: -107.140230 where: bonds (distance) C4'-P energy: -18.173 bonds (distance) P-C4' energy: -18.946 flat angles C4'-P-C4' energy: -26.576 flat angles P-C4'-P energy: -20.821 tors. eta vs tors. theta energy: -22.625 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: 10, replica: 10 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -298.470409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.470409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.480116 (E_RNA) where: Base-Base interactions energy: -197.919 where: short stacking energy: -84.677 Base-Backbone interact. energy: -0.291 local terms energy: -100.269568 where: bonds (distance) C4'-P energy: -23.984 bonds (distance) P-C4' energy: -22.304 flat angles C4'-P-C4' energy: -26.239 flat angles P-C4'-P energy: -13.862 tors. eta vs tors. theta energy: -13.881 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -489.062440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.062440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.184857 (E_RNA) where: Base-Base interactions energy: -332.913 where: short stacking energy: -154.080 Base-Backbone interact. energy: -0.001 local terms energy: -156.270493 where: bonds (distance) C4'-P energy: -29.384 bonds (distance) P-C4' energy: -26.028 flat angles C4'-P-C4' energy: -35.953 flat angles P-C4'-P energy: -21.309 tors. eta vs tors. theta energy: -43.597 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: 3 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -473.135035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.135035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.162546 (E_RNA) where: Base-Base interactions energy: -330.558 where: short stacking energy: -148.198 Base-Backbone interact. energy: -0.435 local terms energy: -142.169051 where: bonds (distance) C4'-P energy: -28.275 bonds (distance) P-C4' energy: -23.533 flat angles C4'-P-C4' energy: -23.345 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -43.516 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: 4 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -472.369041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.369041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.534937 (E_RNA) where: Base-Base interactions energy: -323.812 where: short stacking energy: -154.956 Base-Backbone interact. energy: 0.636 local terms energy: -149.358280 where: bonds (distance) C4'-P energy: -24.337 bonds (distance) P-C4' energy: -24.403 flat angles C4'-P-C4' energy: -29.821 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -47.557 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: 2 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -448.355831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.355831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.549935 (E_RNA) where: Base-Base interactions energy: -305.955 where: short stacking energy: -128.875 Base-Backbone interact. energy: -0.014 local terms energy: -142.580793 where: bonds (distance) C4'-P energy: -30.808 bonds (distance) P-C4' energy: -21.458 flat angles C4'-P-C4' energy: -30.088 flat angles P-C4'-P energy: -19.939 tors. eta vs tors. theta energy: -40.288 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -414.752137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.752137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.876528 (E_RNA) where: Base-Base interactions energy: -286.337 where: short stacking energy: -129.626 Base-Backbone interact. energy: -0.330 local terms energy: -128.210318 where: bonds (distance) C4'-P energy: -21.400 bonds (distance) P-C4' energy: -27.050 flat angles C4'-P-C4' energy: -28.937 flat angles P-C4'-P energy: -15.570 tors. eta vs tors. theta energy: -35.253 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -346.685170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.685170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.687525 (E_RNA) where: Base-Base interactions energy: -226.491 where: short stacking energy: -109.170 Base-Backbone interact. energy: -0.413 local terms energy: -119.783323 where: bonds (distance) C4'-P energy: -20.177 bonds (distance) P-C4' energy: -18.698 flat angles C4'-P-C4' energy: -28.595 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -31.473 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: 192 Temperature: 1.200000 Total energy: -398.815440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.815440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.956435 (E_RNA) where: Base-Base interactions energy: -269.658 where: short stacking energy: -124.829 Base-Backbone interact. energy: -0.675 local terms energy: -128.623156 where: bonds (distance) C4'-P energy: -24.423 bonds (distance) P-C4' energy: -27.481 flat angles C4'-P-C4' energy: -29.137 flat angles P-C4'-P energy: -14.116 tors. eta vs tors. theta energy: -33.467 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -303.430268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.430268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.607745 (E_RNA) where: Base-Base interactions energy: -192.086 where: short stacking energy: -92.916 Base-Backbone interact. energy: 0.184 local terms energy: -111.706014 where: bonds (distance) C4'-P energy: -29.585 bonds (distance) P-C4' energy: -21.771 flat angles C4'-P-C4' energy: -22.054 flat angles P-C4'-P energy: -15.701 tors. eta vs tors. theta energy: -22.595 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: 10 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -332.058132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.058132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.355120 (E_RNA) where: Base-Base interactions energy: -217.863 where: short stacking energy: -100.775 Base-Backbone interact. energy: -0.249 local terms energy: -114.242941 where: bonds (distance) C4'-P energy: -20.294 bonds (distance) P-C4' energy: -21.691 flat angles C4'-P-C4' energy: -27.083 flat angles P-C4'-P energy: -17.181 tors. eta vs tors. theta energy: -27.994 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: 10, replica: 9 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -268.286131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.286131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.391220 (E_RNA) where: Base-Base interactions energy: -172.430 where: short stacking energy: -80.268 Base-Backbone interact. energy: -0.422 local terms energy: -95.539067 where: bonds (distance) C4'-P energy: -24.183 bonds (distance) P-C4' energy: -20.653 flat angles C4'-P-C4' energy: -19.863 flat angles P-C4'-P energy: -16.234 tors. eta vs tors. theta energy: -14.607 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: 1 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -495.362166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.362166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.362166 (E_RNA) where: Base-Base interactions energy: -351.311 where: short stacking energy: -161.575 Base-Backbone interact. energy: -0.131 local terms energy: -143.920038 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -23.924 flat angles C4'-P-C4' energy: -31.970 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -44.888 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -476.835946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.835946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.876401 (E_RNA) where: Base-Base interactions energy: -337.958 where: short stacking energy: -151.801 Base-Backbone interact. energy: -0.928 local terms energy: -137.990075 where: bonds (distance) C4'-P energy: -19.073 bonds (distance) P-C4' energy: -28.020 flat angles C4'-P-C4' energy: -29.110 flat angles P-C4'-P energy: -18.703 tors. eta vs tors. theta energy: -43.084 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: 193 Temperature: 1.000000 Total energy: -467.939185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.939185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.008483 (E_RNA) where: Base-Base interactions energy: -321.042 where: short stacking energy: -147.571 Base-Backbone interact. energy: -0.059 local terms energy: -146.906910 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -27.568 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: -44.448 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: 2 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -444.651898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.651898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.776922 (E_RNA) where: Base-Base interactions energy: -305.209 where: short stacking energy: -135.795 Base-Backbone interact. energy: -0.070 local terms energy: -139.497530 where: bonds (distance) C4'-P energy: -27.425 bonds (distance) P-C4' energy: -24.473 flat angles C4'-P-C4' energy: -28.320 flat angles P-C4'-P energy: -16.904 tors. eta vs tors. theta energy: -42.375 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: 6 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -445.197843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.197843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.236324 (E_RNA) where: Base-Base interactions energy: -304.384 where: short stacking energy: -141.289 Base-Backbone interact. energy: -0.805 local terms energy: -140.047169 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -24.429 flat angles C4'-P-C4' energy: -29.206 flat angles P-C4'-P energy: -19.739 tors. eta vs tors. theta energy: -44.189 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: 8 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -391.308589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.308589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.563625 (E_RNA) where: Base-Base interactions energy: -269.445 where: short stacking energy: -120.637 Base-Backbone interact. energy: -0.208 local terms energy: -121.910736 where: bonds (distance) C4'-P energy: -23.855 bonds (distance) P-C4' energy: -28.097 flat angles C4'-P-C4' energy: -20.907 flat angles P-C4'-P energy: -15.111 tors. eta vs tors. theta energy: -33.941 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -365.170713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.170713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.247969 (E_RNA) where: Base-Base interactions energy: -251.100 where: short stacking energy: -107.570 Base-Backbone interact. energy: -0.461 local terms energy: -113.686909 where: bonds (distance) C4'-P energy: -21.963 bonds (distance) P-C4' energy: -24.859 flat angles C4'-P-C4' energy: -24.309 flat angles P-C4'-P energy: -16.333 tors. eta vs tors. theta energy: -26.222 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: 193 Temperature: 1.250000 Total energy: -306.022452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.022452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.111629 (E_RNA) where: Base-Base interactions energy: -200.133 where: short stacking energy: -81.578 Base-Backbone interact. energy: 0.309 local terms energy: -106.287420 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -20.268 flat angles C4'-P-C4' energy: -25.827 flat angles P-C4'-P energy: -17.219 tors. eta vs tors. theta energy: -16.914 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: 5 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -327.235106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.235106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.472051 (E_RNA) where: Base-Base interactions energy: -216.012 where: short stacking energy: -100.570 Base-Backbone interact. energy: 1.113 local terms energy: -112.572645 where: bonds (distance) C4'-P energy: -20.455 bonds (distance) P-C4' energy: -27.480 flat angles C4'-P-C4' energy: -21.910 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -23.411 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: 10, replica: 9 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -277.902774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.902774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.979590 (E_RNA) where: Base-Base interactions energy: -175.579 where: short stacking energy: -82.390 Base-Backbone interact. energy: 0.242 local terms energy: -102.642947 where: bonds (distance) C4'-P energy: -27.682 bonds (distance) P-C4' energy: -24.277 flat angles C4'-P-C4' energy: -28.666 flat angles P-C4'-P energy: -14.860 tors. eta vs tors. theta energy: -7.159 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: 4 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -492.444441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.444441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.598520 (E_RNA) where: Base-Base interactions energy: -335.704 where: short stacking energy: -159.463 Base-Backbone interact. energy: -0.023 local terms energy: -156.870971 where: bonds (distance) C4'-P energy: -29.072 bonds (distance) P-C4' energy: -28.895 flat angles C4'-P-C4' energy: -31.757 flat angles P-C4'-P energy: -23.460 tors. eta vs tors. theta energy: -43.686 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: 2, replica: 1 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -484.197687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.197687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.197687 (E_RNA) where: Base-Base interactions energy: -339.029 where: short stacking energy: -155.325 Base-Backbone interact. energy: -0.483 local terms energy: -144.685817 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -23.893 flat angles C4'-P-C4' energy: -32.266 flat angles P-C4'-P energy: -20.642 tors. eta vs tors. theta energy: -44.623 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -480.409918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.409918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.409918 (E_RNA) where: Base-Base interactions energy: -329.101 where: short stacking energy: -155.368 Base-Backbone interact. energy: -0.297 local terms energy: -151.012090 where: bonds (distance) C4'-P energy: -26.871 bonds (distance) P-C4' energy: -30.034 flat angles C4'-P-C4' energy: -28.013 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -43.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -435.146765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.146765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.210955 (E_RNA) where: Base-Base interactions energy: -290.612 where: short stacking energy: -135.510 Base-Backbone interact. energy: -0.449 local terms energy: -144.149753 where: bonds (distance) C4'-P energy: -23.396 bonds (distance) P-C4' energy: -25.518 flat angles C4'-P-C4' energy: -28.956 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: -43.364 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: 6 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -412.106071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.106071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.221785 (E_RNA) where: Base-Base interactions energy: -275.392 where: short stacking energy: -126.377 Base-Backbone interact. energy: -0.109 local terms energy: -136.720092 where: bonds (distance) C4'-P energy: -27.156 bonds (distance) P-C4' energy: -30.521 flat angles C4'-P-C4' energy: -25.896 flat angles P-C4'-P energy: -17.925 tors. eta vs tors. theta energy: -35.222 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: 194 Temperature: 1.150000 Total energy: -410.502536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.502536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.772744 (E_RNA) where: Base-Base interactions energy: -271.211 where: short stacking energy: -121.961 Base-Backbone interact. energy: -0.174 local terms energy: -139.387685 where: bonds (distance) C4'-P energy: -27.534 bonds (distance) P-C4' energy: -19.375 flat angles C4'-P-C4' energy: -30.572 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -39.494 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: 7 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -366.054702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.054702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.164137 (E_RNA) where: Base-Base interactions energy: -237.683 where: short stacking energy: -104.969 Base-Backbone interact. energy: -0.225 local terms energy: -128.255891 where: bonds (distance) C4'-P energy: -23.835 bonds (distance) P-C4' energy: -26.766 flat angles C4'-P-C4' energy: -27.285 flat angles P-C4'-P energy: -18.699 tors. eta vs tors. theta energy: -31.671 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: 194 Temperature: 1.250000 Total energy: -329.280082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.280082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.611267 (E_RNA) where: Base-Base interactions energy: -221.267 where: short stacking energy: -104.423 Base-Backbone interact. energy: -0.067 local terms energy: -108.277294 where: bonds (distance) C4'-P energy: -19.991 bonds (distance) P-C4' energy: -24.773 flat angles C4'-P-C4' energy: -27.481 flat angles P-C4'-P energy: -15.529 tors. eta vs tors. theta energy: -20.503 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -280.805911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.805911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.944863 (E_RNA) where: Base-Base interactions energy: -186.744 where: short stacking energy: -91.089 Base-Backbone interact. energy: -0.166 local terms energy: -94.034484 where: bonds (distance) C4'-P energy: -19.398 bonds (distance) P-C4' energy: -21.139 flat angles C4'-P-C4' energy: -23.821 flat angles P-C4'-P energy: -8.192 tors. eta vs tors. theta energy: -21.485 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: 5 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -319.834483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.834483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.881900 (E_RNA) where: Base-Base interactions energy: -219.043 where: short stacking energy: -94.451 Base-Backbone interact. energy: -0.923 local terms energy: -99.916153 where: bonds (distance) C4'-P energy: -15.461 bonds (distance) P-C4' energy: -25.116 flat angles C4'-P-C4' energy: -23.159 flat angles P-C4'-P energy: -14.578 tors. eta vs tors. theta energy: -21.602 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: 4 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -475.144719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.144719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.144719 (E_RNA) where: Base-Base interactions energy: -320.799 where: short stacking energy: -147.570 Base-Backbone interact. energy: -0.548 local terms energy: -153.797035 where: bonds (distance) C4'-P energy: -30.063 bonds (distance) P-C4' energy: -28.973 flat angles C4'-P-C4' energy: -32.863 flat angles P-C4'-P energy: -17.102 tors. eta vs tors. theta energy: -44.796 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: 195 Temperature: 0.950000 Total energy: -481.142776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.142776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.313630 (E_RNA) where: Base-Base interactions energy: -330.970 where: short stacking energy: -156.286 Base-Backbone interact. energy: -0.026 local terms energy: -150.317933 where: bonds (distance) C4'-P energy: -21.381 bonds (distance) P-C4' energy: -26.934 flat angles C4'-P-C4' energy: -30.809 flat angles P-C4'-P energy: -25.034 tors. eta vs tors. theta energy: -46.160 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -486.323186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.323186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.371130 (E_RNA) where: Base-Base interactions energy: -347.584 where: short stacking energy: -157.665 Base-Backbone interact. energy: 2.438 local terms energy: -141.225260 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -26.365 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -41.949 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: 2 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -447.806961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.806961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.853057 (E_RNA) where: Base-Base interactions energy: -310.677 where: short stacking energy: -143.403 Base-Backbone interact. energy: -0.722 local terms energy: -136.453745 where: bonds (distance) C4'-P energy: -18.939 bonds (distance) P-C4' energy: -29.640 flat angles C4'-P-C4' energy: -26.718 flat angles P-C4'-P energy: -20.305 tors. eta vs tors. theta energy: -40.852 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -412.497236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.497236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.507071 (E_RNA) where: Base-Base interactions energy: -280.395 where: short stacking energy: -126.540 Base-Backbone interact. energy: -0.024 local terms energy: -132.088043 where: bonds (distance) C4'-P energy: -26.526 bonds (distance) P-C4' energy: -22.244 flat angles C4'-P-C4' energy: -30.790 flat angles P-C4'-P energy: -18.844 tors. eta vs tors. theta energy: -33.685 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -411.467615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.467615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.698771 (E_RNA) where: Base-Base interactions energy: -278.235 where: short stacking energy: -121.343 Base-Backbone interact. energy: -0.166 local terms energy: -133.297719 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -29.658 flat angles C4'-P-C4' energy: -25.499 flat angles P-C4'-P energy: -17.323 tors. eta vs tors. theta energy: -33.825 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: 7 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -412.821012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.821012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.868177 (E_RNA) where: Base-Base interactions energy: -283.841 where: short stacking energy: -137.933 Base-Backbone interact. energy: -0.407 local terms energy: -128.620765 where: bonds (distance) C4'-P energy: -21.658 bonds (distance) P-C4' energy: -21.068 flat angles C4'-P-C4' energy: -28.040 flat angles P-C4'-P energy: -21.988 tors. eta vs tors. theta energy: -35.867 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: 195 Temperature: 1.250000 Total energy: -290.453075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.453075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.524925 (E_RNA) where: Base-Base interactions energy: -185.221 where: short stacking energy: -87.456 Base-Backbone interact. energy: -0.160 local terms energy: -105.143694 where: bonds (distance) C4'-P energy: -21.662 bonds (distance) P-C4' energy: -19.395 flat angles C4'-P-C4' energy: -29.410 flat angles P-C4'-P energy: -14.655 tors. eta vs tors. theta energy: -20.022 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -288.130352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.130352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.505700 (E_RNA) where: Base-Base interactions energy: -184.393 where: short stacking energy: -86.459 Base-Backbone interact. energy: -0.363 local terms energy: -103.749904 where: bonds (distance) C4'-P energy: -22.849 bonds (distance) P-C4' energy: -20.297 flat angles C4'-P-C4' energy: -29.989 flat angles P-C4'-P energy: -11.486 tors. eta vs tors. theta energy: -19.129 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: 10, replica: 5 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -323.087753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.087753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.121280 (E_RNA) where: Base-Base interactions energy: -209.499 where: short stacking energy: -97.151 Base-Backbone interact. energy: 0.576 local terms energy: -114.197773 where: bonds (distance) C4'-P energy: -16.765 bonds (distance) P-C4' energy: -28.870 flat angles C4'-P-C4' energy: -26.526 flat angles P-C4'-P energy: -19.042 tors. eta vs tors. theta energy: -22.995 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: 3 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -490.595969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.595969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.647738 (E_RNA) where: Base-Base interactions energy: -329.990 where: short stacking energy: -158.043 Base-Backbone interact. energy: -0.419 local terms energy: -160.238720 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -30.992 flat angles C4'-P-C4' energy: -30.008 flat angles P-C4'-P energy: -24.531 tors. eta vs tors. theta energy: -46.875 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: 196 Temperature: 0.950000 Total energy: -483.374021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.374021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.450945 (E_RNA) where: Base-Base interactions energy: -335.473 where: short stacking energy: -154.443 Base-Backbone interact. energy: -0.686 local terms energy: -147.291727 where: bonds (distance) C4'-P energy: -25.041 bonds (distance) P-C4' energy: -28.196 flat angles C4'-P-C4' energy: -32.104 flat angles P-C4'-P energy: -18.791 tors. eta vs tors. theta energy: -43.160 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -476.228662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.228662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.334953 (E_RNA) where: Base-Base interactions energy: -323.877 where: short stacking energy: -145.144 Base-Backbone interact. energy: -0.257 local terms energy: -152.201184 where: bonds (distance) C4'-P energy: -26.319 bonds (distance) P-C4' energy: -30.057 flat angles C4'-P-C4' energy: -32.373 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -42.417 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -477.335643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.335643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.420656 (E_RNA) where: Base-Base interactions energy: -323.439 where: short stacking energy: -151.916 Base-Backbone interact. energy: -0.287 local terms energy: -153.694980 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -25.594 flat angles C4'-P-C4' energy: -32.467 flat angles P-C4'-P energy: -24.895 tors. eta vs tors. theta energy: -46.142 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -424.156398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.156398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.244239 (E_RNA) where: Base-Base interactions energy: -284.282 where: short stacking energy: -129.602 Base-Backbone interact. energy: -0.327 local terms energy: -139.635468 where: bonds (distance) C4'-P energy: -24.089 bonds (distance) P-C4' energy: -24.664 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -17.620 tors. eta vs tors. theta energy: -41.701 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: 8 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -377.275677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.275677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.332111 (E_RNA) where: Base-Base interactions energy: -259.598 where: short stacking energy: -116.135 Base-Backbone interact. energy: -1.453 local terms energy: -116.280467 where: bonds (distance) C4'-P energy: -24.734 bonds (distance) P-C4' energy: -23.160 flat angles C4'-P-C4' energy: -23.487 flat angles P-C4'-P energy: -17.113 tors. eta vs tors. theta energy: -27.786 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -399.978909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.978909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.287615 (E_RNA) where: Base-Base interactions energy: -279.729 where: short stacking energy: -126.408 Base-Backbone interact. energy: -0.346 local terms energy: -120.212758 where: bonds (distance) C4'-P energy: -17.423 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -28.607 flat angles P-C4'-P energy: -14.988 tors. eta vs tors. theta energy: -32.229 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: 8, replica: 9 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -283.710192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.710192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.768733 (E_RNA) where: Base-Base interactions energy: -188.980 where: short stacking energy: -79.902 Base-Backbone interact. energy: 0.029 local terms energy: -94.817573 where: bonds (distance) C4'-P energy: -19.060 bonds (distance) P-C4' energy: -21.964 flat angles C4'-P-C4' energy: -17.995 flat angles P-C4'-P energy: -15.543 tors. eta vs tors. theta energy: -20.256 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -315.470964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.470964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.470964 (E_RNA) where: Base-Base interactions energy: -208.006 where: short stacking energy: -85.470 Base-Backbone interact. energy: -0.065 local terms energy: -107.399600 where: bonds (distance) C4'-P energy: -19.617 bonds (distance) P-C4' energy: -20.480 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -15.190 tors. eta vs tors. theta energy: -21.780 Dist. restrs. and SS energy: 0.000 (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: 196 Temperature: 1.350000 Total energy: -292.086813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.086813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.126120 (E_RNA) where: Base-Base interactions energy: -190.939 where: short stacking energy: -82.334 Base-Backbone interact. energy: 0.025 local terms energy: -101.212475 where: bonds (distance) C4'-P energy: -25.669 bonds (distance) P-C4' energy: -24.905 flat angles C4'-P-C4' energy: -21.390 flat angles P-C4'-P energy: -14.722 tors. eta vs tors. theta energy: -14.527 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: 197 Temperature: 0.900000 Total energy: -482.864025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.864025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.947978 (E_RNA) where: Base-Base interactions energy: -333.187 where: short stacking energy: -147.383 Base-Backbone interact. energy: 2.788 local terms energy: -152.548886 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -31.267 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -44.102 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -477.805088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.805088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.971862 (E_RNA) where: Base-Base interactions energy: -324.411 where: short stacking energy: -147.272 Base-Backbone interact. energy: -0.240 local terms energy: -153.321377 where: bonds (distance) C4'-P energy: -25.065 bonds (distance) P-C4' energy: -23.840 flat angles C4'-P-C4' energy: -33.817 flat angles P-C4'-P energy: -23.801 tors. eta vs tors. theta energy: -46.798 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -470.934073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.934073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.988951 (E_RNA) where: Base-Base interactions energy: -322.928 where: short stacking energy: -144.157 Base-Backbone interact. energy: -0.043 local terms energy: -148.017496 where: bonds (distance) C4'-P energy: -26.815 bonds (distance) P-C4' energy: -27.079 flat angles C4'-P-C4' energy: -29.571 flat angles P-C4'-P energy: -20.017 tors. eta vs tors. theta energy: -44.535 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: 2 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -461.825840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.825840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.845006 (E_RNA) where: Base-Base interactions energy: -322.277 where: short stacking energy: -154.718 Base-Backbone interact. energy: -0.085 local terms energy: -139.482616 where: bonds (distance) C4'-P energy: -19.695 bonds (distance) P-C4' energy: -23.723 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -44.115 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -463.987178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.987178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.042028 (E_RNA) where: Base-Base interactions energy: -320.029 where: short stacking energy: -145.017 Base-Backbone interact. energy: -0.075 local terms energy: -143.937875 where: bonds (distance) C4'-P energy: -21.302 bonds (distance) P-C4' energy: -29.696 flat angles C4'-P-C4' energy: -29.443 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -42.782 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: 7 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -441.815560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.815560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.833127 (E_RNA) where: Base-Base interactions energy: -313.086 where: short stacking energy: -138.329 Base-Backbone interact. energy: -0.351 local terms energy: -128.395857 where: bonds (distance) C4'-P energy: -20.786 bonds (distance) P-C4' energy: -22.928 flat angles C4'-P-C4' energy: -24.350 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -35.555 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -381.586561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.586561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.814847 (E_RNA) where: Base-Base interactions energy: -253.577 where: short stacking energy: -122.856 Base-Backbone interact. energy: 4.953 local terms energy: -133.190532 where: bonds (distance) C4'-P energy: -30.340 bonds (distance) P-C4' energy: -21.234 flat angles C4'-P-C4' energy: -28.940 flat angles P-C4'-P energy: -18.876 tors. eta vs tors. theta energy: -33.801 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -297.542481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.542481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.763606 (E_RNA) where: Base-Base interactions energy: -186.171 where: short stacking energy: -90.184 Base-Backbone interact. energy: -0.988 local terms energy: -110.604501 where: bonds (distance) C4'-P energy: -21.165 bonds (distance) P-C4' energy: -24.871 flat angles C4'-P-C4' energy: -30.643 flat angles P-C4'-P energy: -16.342 tors. eta vs tors. theta energy: -17.584 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: 9 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -269.649557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.649557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.919815 (E_RNA) where: Base-Base interactions energy: -181.752 where: short stacking energy: -80.241 Base-Backbone interact. energy: -1.433 local terms energy: -86.734456 where: bonds (distance) C4'-P energy: -21.425 bonds (distance) P-C4' energy: -20.878 flat angles C4'-P-C4' energy: -23.479 flat angles P-C4'-P energy: -11.527 tors. eta vs tors. theta energy: -9.426 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -293.667217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.667217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.946678 (E_RNA) where: Base-Base interactions energy: -188.420 where: short stacking energy: -85.038 Base-Backbone interact. energy: -0.719 local terms energy: -104.808252 where: bonds (distance) C4'-P energy: -30.019 bonds (distance) P-C4' energy: -22.139 flat angles C4'-P-C4' energy: -25.530 flat angles P-C4'-P energy: -14.138 tors. eta vs tors. theta energy: -12.982 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -494.405957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.405957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.442329 (E_RNA) where: Base-Base interactions energy: -337.991 where: short stacking energy: -156.974 Base-Backbone interact. energy: -0.221 local terms energy: -156.230425 where: bonds (distance) C4'-P energy: -31.325 bonds (distance) P-C4' energy: -28.933 flat angles C4'-P-C4' energy: -29.779 flat angles P-C4'-P energy: -18.683 tors. eta vs tors. theta energy: -47.511 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -481.196715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.196715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.214420 (E_RNA) where: Base-Base interactions energy: -328.086 where: short stacking energy: -156.173 Base-Backbone interact. energy: -0.031 local terms energy: -153.098273 where: bonds (distance) C4'-P energy: -29.141 bonds (distance) P-C4' energy: -26.224 flat angles C4'-P-C4' energy: -31.723 flat angles P-C4'-P energy: -20.400 tors. eta vs tors. theta energy: -45.610 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -478.029114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.029114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.029114 (E_RNA) where: Base-Base interactions energy: -325.585 where: short stacking energy: -146.928 Base-Backbone interact. energy: -0.007 local terms energy: -152.437646 where: bonds (distance) C4'-P energy: -26.945 bonds (distance) P-C4' energy: -24.552 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -26.237 tors. eta vs tors. theta energy: -45.073 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: 4 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -472.252298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.252298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.312237 (E_RNA) where: Base-Base interactions energy: -318.309 where: short stacking energy: -142.681 Base-Backbone interact. energy: -0.113 local terms energy: -153.890400 where: bonds (distance) C4'-P energy: -29.032 bonds (distance) P-C4' energy: -28.019 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -22.907 tors. eta vs tors. theta energy: -41.883 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: 7 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -437.996962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.996962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.064229 (E_RNA) where: Base-Base interactions energy: -297.061 where: short stacking energy: -131.485 Base-Backbone interact. energy: 0.109 local terms energy: -141.111621 where: bonds (distance) C4'-P energy: -25.782 bonds (distance) P-C4' energy: -25.009 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -36.628 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -438.732149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.732149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.802199 (E_RNA) where: Base-Base interactions energy: -299.622 where: short stacking energy: -139.563 Base-Backbone interact. energy: -0.098 local terms energy: -139.082093 where: bonds (distance) C4'-P energy: -17.423 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -32.897 flat angles P-C4'-P energy: -20.276 tors. eta vs tors. theta energy: -40.898 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: 198 Temperature: 1.200000 Total energy: -393.593646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.593646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.593646 (E_RNA) where: Base-Base interactions energy: -266.847 where: short stacking energy: -117.576 Base-Backbone interact. energy: -0.260 local terms energy: -126.485940 where: bonds (distance) C4'-P energy: -23.303 bonds (distance) P-C4' energy: -28.060 flat angles C4'-P-C4' energy: -16.970 flat angles P-C4'-P energy: -20.999 tors. eta vs tors. theta energy: -37.155 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -312.027769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.027769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.624616 (E_RNA) where: Base-Base interactions energy: -208.735 where: short stacking energy: -75.663 Base-Backbone interact. energy: -0.707 local terms energy: -103.182989 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -26.581 flat angles C4'-P-C4' energy: -25.034 flat angles P-C4'-P energy: -15.539 tors. eta vs tors. theta energy: -10.420 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -303.817008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.817008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.006741 (E_RNA) where: Base-Base interactions energy: -201.164 where: short stacking energy: -87.786 Base-Backbone interact. energy: 1.455 local terms energy: -104.298548 where: bonds (distance) C4'-P energy: -26.845 bonds (distance) P-C4' energy: -24.383 flat angles C4'-P-C4' energy: -20.241 flat angles P-C4'-P energy: -19.089 tors. eta vs tors. theta energy: -13.740 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: 10, replica: 9 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -284.279392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.279392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.679237 (E_RNA) where: Base-Base interactions energy: -181.881 where: short stacking energy: -83.872 Base-Backbone interact. energy: -0.528 local terms energy: -102.270058 where: bonds (distance) C4'-P energy: -20.021 bonds (distance) P-C4' energy: -29.240 flat angles C4'-P-C4' energy: -18.258 flat angles P-C4'-P energy: -16.766 tors. eta vs tors. theta energy: -17.985 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -492.531172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.531172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.568654 (E_RNA) where: Base-Base interactions energy: -336.292 where: short stacking energy: -153.349 Base-Backbone interact. energy: -0.040 local terms energy: -156.236659 where: bonds (distance) C4'-P energy: -28.468 bonds (distance) P-C4' energy: -25.212 flat angles C4'-P-C4' energy: -33.445 flat angles P-C4'-P energy: -26.120 tors. eta vs tors. theta energy: -42.991 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: 3 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -477.039908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.039908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.187108 (E_RNA) where: Base-Base interactions energy: -333.627 where: short stacking energy: -148.863 Base-Backbone interact. energy: -0.292 local terms energy: -143.268174 where: bonds (distance) C4'-P energy: -24.453 bonds (distance) P-C4' energy: -23.700 flat angles C4'-P-C4' energy: -29.810 flat angles P-C4'-P energy: -20.791 tors. eta vs tors. theta energy: -44.513 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: 2 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -470.935219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.935219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.960788 (E_RNA) where: Base-Base interactions energy: -322.600 where: short stacking energy: -143.322 Base-Backbone interact. energy: -0.027 local terms energy: -148.333639 where: bonds (distance) C4'-P energy: -30.589 bonds (distance) P-C4' energy: -21.172 flat angles C4'-P-C4' energy: -30.901 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: -41.638 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: 199 Temperature: 1.050000 Total energy: -467.251063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.251063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.280134 (E_RNA) where: Base-Base interactions energy: -312.942 where: short stacking energy: -152.130 Base-Backbone interact. energy: -0.235 local terms energy: -154.102691 where: bonds (distance) C4'-P energy: -27.021 bonds (distance) P-C4' energy: -30.746 flat angles C4'-P-C4' energy: -26.989 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -46.362 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -445.622386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.622386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.797942 (E_RNA) where: Base-Base interactions energy: -301.890 where: short stacking energy: -137.502 Base-Backbone interact. energy: -0.003 local terms energy: -143.905015 where: bonds (distance) C4'-P energy: -26.308 bonds (distance) P-C4' energy: -28.988 flat angles C4'-P-C4' energy: -29.062 flat angles P-C4'-P energy: -17.307 tors. eta vs tors. theta energy: -42.239 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: 6 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -445.578355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.578355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.740255 (E_RNA) where: Base-Base interactions energy: -299.164 where: short stacking energy: -129.070 Base-Backbone interact. energy: -0.060 local terms energy: -146.516231 where: bonds (distance) C4'-P energy: -25.691 bonds (distance) P-C4' energy: -26.210 flat angles C4'-P-C4' energy: -30.713 flat angles P-C4'-P energy: -22.210 tors. eta vs tors. theta energy: -41.691 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -392.204752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.204752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.497247 (E_RNA) where: Base-Base interactions energy: -268.546 where: short stacking energy: -125.262 Base-Backbone interact. energy: -0.149 local terms energy: -123.802465 where: bonds (distance) C4'-P energy: -17.334 bonds (distance) P-C4' energy: -22.454 flat angles C4'-P-C4' energy: -28.907 flat angles P-C4'-P energy: -19.224 tors. eta vs tors. theta energy: -35.884 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -304.862589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.862589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.864500 (E_RNA) where: Base-Base interactions energy: -201.587 where: short stacking energy: -86.415 Base-Backbone interact. energy: -0.319 local terms energy: -102.958292 where: bonds (distance) C4'-P energy: -25.006 bonds (distance) P-C4' energy: -19.073 flat angles C4'-P-C4' energy: -24.967 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: -14.189 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -287.212865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.212865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.404507 (E_RNA) where: Base-Base interactions energy: -191.369 where: short stacking energy: -94.791 Base-Backbone interact. energy: -0.116 local terms energy: -95.920185 where: bonds (distance) C4'-P energy: -15.598 bonds (distance) P-C4' energy: -18.867 flat angles C4'-P-C4' energy: -23.410 flat angles P-C4'-P energy: -19.173 tors. eta vs tors. theta energy: -18.873 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -281.120357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.120357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.320861 (E_RNA) where: Base-Base interactions energy: -183.341 where: short stacking energy: -74.476 Base-Backbone interact. energy: 1.119 local terms energy: -99.098780 where: bonds (distance) C4'-P energy: -23.703 bonds (distance) P-C4' energy: -24.373 flat angles C4'-P-C4' energy: -23.413 flat angles P-C4'-P energy: -12.015 tors. eta vs tors. theta energy: -15.594 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: 1, replica: 3 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -488.481855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.481855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.586712 (E_RNA) where: Base-Base interactions energy: -340.263 where: short stacking energy: -154.510 Base-Backbone interact. energy: -0.139 local terms energy: -148.184611 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -31.736 flat angles P-C4'-P energy: -22.301 tors. eta vs tors. theta energy: -44.867 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -483.568223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.568223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.575045 (E_RNA) where: Base-Base interactions energy: -327.259 where: short stacking energy: -150.119 Base-Backbone interact. energy: -0.419 local terms energy: -155.896755 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -28.529 flat angles C4'-P-C4' energy: -32.416 flat angles P-C4'-P energy: -23.346 tors. eta vs tors. theta energy: -46.523 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -470.071531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.071531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.195260 (E_RNA) where: Base-Base interactions energy: -314.965 where: short stacking energy: -143.153 Base-Backbone interact. energy: -0.012 local terms energy: -155.218563 where: bonds (distance) C4'-P energy: -28.593 bonds (distance) P-C4' energy: -29.340 flat angles C4'-P-C4' energy: -26.855 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -46.859 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: 4 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -465.038512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.038512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.080649 (E_RNA) where: Base-Base interactions energy: -320.473 where: short stacking energy: -148.929 Base-Backbone interact. energy: -0.050 local terms energy: -144.557846 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -20.429 tors. eta vs tors. theta energy: -42.580 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: 6 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -432.479759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.479759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.568468 (E_RNA) where: Base-Base interactions energy: -294.387 where: short stacking energy: -132.845 Base-Backbone interact. energy: -0.190 local terms energy: -137.991161 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -28.288 flat angles C4'-P-C4' energy: -28.898 flat angles P-C4'-P energy: -15.932 tors. eta vs tors. theta energy: -39.649 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: 200 Temperature: 1.150000 Total energy: -415.418901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.418901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.520704 (E_RNA) where: Base-Base interactions energy: -279.021 where: short stacking energy: -131.875 Base-Backbone interact. energy: -0.272 local terms energy: -136.227882 where: bonds (distance) C4'-P energy: -16.926 bonds (distance) P-C4' energy: -24.042 flat angles C4'-P-C4' energy: -29.552 flat angles P-C4'-P energy: -27.175 tors. eta vs tors. theta energy: -38.532 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: 200 Temperature: 1.200000 Total energy: -321.187253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.187253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.650812 (E_RNA) where: Base-Base interactions energy: -212.854 where: short stacking energy: -107.948 Base-Backbone interact. energy: -0.479 local terms energy: -108.317263 where: bonds (distance) C4'-P energy: -18.659 bonds (distance) P-C4' energy: -29.646 flat angles C4'-P-C4' energy: -23.863 flat angles P-C4'-P energy: -16.789 tors. eta vs tors. theta energy: -19.360 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -349.369278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.369278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.404885 (E_RNA) where: Base-Base interactions energy: -243.378 where: short stacking energy: -110.753 Base-Backbone interact. energy: -0.173 local terms energy: -105.854533 where: bonds (distance) C4'-P energy: -18.821 bonds (distance) P-C4' energy: -22.924 flat angles C4'-P-C4' energy: -16.375 flat angles P-C4'-P energy: -20.115 tors. eta vs tors. theta energy: -27.620 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -300.577575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.577575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.636815 (E_RNA) where: Base-Base interactions energy: -198.614 where: short stacking energy: -84.104 Base-Backbone interact. energy: -0.600 local terms energy: -101.423067 where: bonds (distance) C4'-P energy: -16.868 bonds (distance) P-C4' energy: -24.849 flat angles C4'-P-C4' energy: -26.087 flat angles P-C4'-P energy: -16.488 tors. eta vs tors. theta energy: -17.131 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: 9 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -298.808232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.808232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.034021 (E_RNA) where: Base-Base interactions energy: -195.625 where: short stacking energy: -99.000 Base-Backbone interact. energy: 0.079 local terms energy: -103.487760 where: bonds (distance) C4'-P energy: -23.533 bonds (distance) P-C4' energy: -18.696 flat angles C4'-P-C4' energy: -24.263 flat angles P-C4'-P energy: -12.981 tors. eta vs tors. theta energy: -24.015 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -495.515227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.515227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.525020 (E_RNA) where: Base-Base interactions energy: -337.507 where: short stacking energy: -157.575 Base-Backbone interact. energy: -0.046 local terms energy: -157.972401 where: bonds (distance) C4'-P energy: -29.157 bonds (distance) P-C4' energy: -23.999 flat angles C4'-P-C4' energy: -34.197 flat angles P-C4'-P energy: -25.368 tors. eta vs tors. theta energy: -45.252 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -480.828415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.828415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.860852 (E_RNA) where: Base-Base interactions energy: -320.854 where: short stacking energy: -154.451 Base-Backbone interact. energy: 2.826 local terms energy: -162.832875 where: bonds (distance) C4'-P energy: -28.949 bonds (distance) P-C4' energy: -30.671 flat angles C4'-P-C4' energy: -34.806 flat angles P-C4'-P energy: -22.742 tors. eta vs tors. theta energy: -45.665 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: 1 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -474.732786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.732786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.834530 (E_RNA) where: Base-Base interactions energy: -323.086 where: short stacking energy: -153.890 Base-Backbone interact. energy: -0.828 local terms energy: -150.920379 where: bonds (distance) C4'-P energy: -25.412 bonds (distance) P-C4' energy: -26.279 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -46.725 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: 4 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -467.737711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.737711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.744084 (E_RNA) where: Base-Base interactions energy: -311.567 where: short stacking energy: -140.173 Base-Backbone interact. energy: -0.002 local terms energy: -156.175090 where: bonds (distance) C4'-P energy: -29.603 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -31.553 flat angles P-C4'-P energy: -24.126 tors. eta vs tors. theta energy: -43.061 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -458.624673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.624673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.639970 (E_RNA) where: Base-Base interactions energy: -319.907 where: short stacking energy: -148.363 Base-Backbone interact. energy: -0.129 local terms energy: -138.603886 where: bonds (distance) C4'-P energy: -24.669 bonds (distance) P-C4' energy: -19.239 flat angles C4'-P-C4' energy: -29.071 flat angles P-C4'-P energy: -21.076 tors. eta vs tors. theta energy: -44.550 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: 7 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -457.619242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.619242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.683351 (E_RNA) where: Base-Base interactions energy: -314.984 where: short stacking energy: -137.055 Base-Backbone interact. energy: -0.657 local terms energy: -142.041687 where: bonds (distance) C4'-P energy: -25.160 bonds (distance) P-C4' energy: -26.308 flat angles C4'-P-C4' energy: -31.781 flat angles P-C4'-P energy: -17.124 tors. eta vs tors. theta energy: -41.668 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: 10 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -310.954633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.954633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.125860 (E_RNA) where: Base-Base interactions energy: -203.065 where: short stacking energy: -95.378 Base-Backbone interact. energy: -0.240 local terms energy: -107.820963 where: bonds (distance) C4'-P energy: -24.348 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -26.745 flat angles P-C4'-P energy: -17.534 tors. eta vs tors. theta energy: -15.103 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: 8 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -347.850527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.850527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.881162 (E_RNA) where: Base-Base interactions energy: -222.855 where: short stacking energy: -101.623 Base-Backbone interact. energy: -0.109 local terms energy: -124.917079 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -24.763 flat angles C4'-P-C4' energy: -29.388 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -27.374 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: 9, replica: 5 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -287.111017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.111017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.386971 (E_RNA) where: Base-Base interactions energy: -177.086 where: short stacking energy: -80.558 Base-Backbone interact. energy: -0.218 local terms energy: -110.083539 where: bonds (distance) C4'-P energy: -27.563 bonds (distance) P-C4' energy: -23.155 flat angles C4'-P-C4' energy: -27.681 flat angles P-C4'-P energy: -15.461 tors. eta vs tors. theta energy: -16.223 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -276.864843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.864843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.962261 (E_RNA) where: Base-Base interactions energy: -175.362 where: short stacking energy: -78.354 Base-Backbone interact. energy: -0.301 local terms energy: -101.299268 where: bonds (distance) C4'-P energy: -14.139 bonds (distance) P-C4' energy: -31.979 flat angles C4'-P-C4' energy: -23.248 flat angles P-C4'-P energy: -17.578 tors. eta vs tors. theta energy: -14.354 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: 3 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -493.076508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.076508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.078216 (E_RNA) where: Base-Base interactions energy: -336.620 where: short stacking energy: -156.765 Base-Backbone interact. energy: -0.405 local terms energy: -156.053319 where: bonds (distance) C4'-P energy: -26.237 bonds (distance) P-C4' energy: -24.373 flat angles C4'-P-C4' energy: -34.103 flat angles P-C4'-P energy: -27.294 tors. eta vs tors. theta energy: -44.047 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: 2 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -483.195598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.195598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.242951 (E_RNA) where: Base-Base interactions energy: -325.206 where: short stacking energy: -151.376 Base-Backbone interact. energy: -0.489 local terms energy: -157.547771 where: bonds (distance) C4'-P energy: -28.526 bonds (distance) P-C4' energy: -28.360 flat angles C4'-P-C4' energy: -32.147 flat angles P-C4'-P energy: -22.708 tors. eta vs tors. theta energy: -45.807 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: 4 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -482.591890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.591890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.598164 (E_RNA) where: Base-Base interactions energy: -330.781 where: short stacking energy: -151.164 Base-Backbone interact. energy: -0.059 local terms energy: -151.757701 where: bonds (distance) C4'-P energy: -29.673 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -29.426 flat angles P-C4'-P energy: -23.810 tors. eta vs tors. theta energy: -41.925 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -426.816639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.816639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.993453 (E_RNA) where: Base-Base interactions energy: -283.520 where: short stacking energy: -132.838 Base-Backbone interact. energy: -0.159 local terms energy: -143.314662 where: bonds (distance) C4'-P energy: -27.710 bonds (distance) P-C4' energy: -25.687 flat angles C4'-P-C4' energy: -31.244 flat angles P-C4'-P energy: -19.592 tors. eta vs tors. theta energy: -39.081 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: 7 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -464.062782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.062782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.086458 (E_RNA) where: Base-Base interactions energy: -323.926 where: short stacking energy: -145.809 Base-Backbone interact. energy: -0.222 local terms energy: -139.937598 where: bonds (distance) C4'-P energy: -22.238 bonds (distance) P-C4' energy: -28.691 flat angles C4'-P-C4' energy: -30.245 flat angles P-C4'-P energy: -16.213 tors. eta vs tors. theta energy: -42.550 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: 6 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -449.886144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.886144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.961681 (E_RNA) where: Base-Base interactions energy: -313.812 where: short stacking energy: -145.309 Base-Backbone interact. energy: -0.179 local terms energy: -135.970640 where: bonds (distance) C4'-P energy: -24.568 bonds (distance) P-C4' energy: -23.273 flat angles C4'-P-C4' energy: -26.339 flat angles P-C4'-P energy: -17.947 tors. eta vs tors. theta energy: -43.844 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: 202 Temperature: 1.200000 Total energy: -343.680945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.680945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.709992 (E_RNA) where: Base-Base interactions energy: -230.165 where: short stacking energy: -110.556 Base-Backbone interact. energy: 0.039 local terms energy: -113.583563 where: bonds (distance) C4'-P energy: -22.791 bonds (distance) P-C4' energy: -23.631 flat angles C4'-P-C4' energy: -27.530 flat angles P-C4'-P energy: -15.113 tors. eta vs tors. theta energy: -24.519 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -304.687164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.687164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.742415 (E_RNA) where: Base-Base interactions energy: -205.073 where: short stacking energy: -87.323 Base-Backbone interact. energy: -1.524 local terms energy: -98.145291 where: bonds (distance) C4'-P energy: -20.357 bonds (distance) P-C4' energy: -28.386 flat angles C4'-P-C4' energy: -23.450 flat angles P-C4'-P energy: -8.006 tors. eta vs tors. theta energy: -17.946 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: 5 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -291.254161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.254161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.851160 (E_RNA) where: Base-Base interactions energy: -192.396 where: short stacking energy: -88.170 Base-Backbone interact. energy: -0.130 local terms energy: -99.324662 where: bonds (distance) C4'-P energy: -17.093 bonds (distance) P-C4' energy: -27.141 flat angles C4'-P-C4' energy: -24.151 flat angles P-C4'-P energy: -10.413 tors. eta vs tors. theta energy: -20.526 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -273.631677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.631677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.902805 (E_RNA) where: Base-Base interactions energy: -175.616 where: short stacking energy: -76.331 Base-Backbone interact. energy: 0.896 local terms energy: -99.182067 where: bonds (distance) C4'-P energy: -29.706 bonds (distance) P-C4' energy: -25.505 flat angles C4'-P-C4' energy: -19.458 flat angles P-C4'-P energy: -13.691 tors. eta vs tors. theta energy: -10.822 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -488.849086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.849086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.850884 (E_RNA) where: Base-Base interactions energy: -333.652 where: short stacking energy: -152.466 Base-Backbone interact. energy: -0.049 local terms energy: -155.149978 where: bonds (distance) C4'-P energy: -31.606 bonds (distance) P-C4' energy: -29.741 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -20.571 tors. eta vs tors. theta energy: -43.331 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: 203 Temperature: 0.950000 Total energy: -473.504142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.504142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.530178 (E_RNA) where: Base-Base interactions energy: -330.852 where: short stacking energy: -152.890 Base-Backbone interact. energy: -1.364 local terms energy: -141.314317 where: bonds (distance) C4'-P energy: -23.595 bonds (distance) P-C4' energy: -25.175 flat angles C4'-P-C4' energy: -29.163 flat angles P-C4'-P energy: -19.864 tors. eta vs tors. theta energy: -43.517 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -470.123512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.123512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.167165 (E_RNA) where: Base-Base interactions energy: -334.965 where: short stacking energy: -157.477 Base-Backbone interact. energy: -0.001 local terms energy: -135.201622 where: bonds (distance) C4'-P energy: -21.822 bonds (distance) P-C4' energy: -22.167 flat angles C4'-P-C4' energy: -28.275 flat angles P-C4'-P energy: -20.998 tors. eta vs tors. theta energy: -41.939 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: 203 Temperature: 1.050000 Total energy: -470.098072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.098072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.220098 (E_RNA) where: Base-Base interactions energy: -327.451 where: short stacking energy: -150.121 Base-Backbone interact. energy: -0.184 local terms energy: -142.585312 where: bonds (distance) C4'-P energy: -26.867 bonds (distance) P-C4' energy: -23.289 flat angles C4'-P-C4' energy: -29.219 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -42.661 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: 1 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -423.801967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.801967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.922435 (E_RNA) where: Base-Base interactions energy: -292.947 where: short stacking energy: -134.683 Base-Backbone interact. energy: -0.355 local terms energy: -130.619927 where: bonds (distance) C4'-P energy: -24.345 bonds (distance) P-C4' energy: -22.425 flat angles C4'-P-C4' energy: -28.628 flat angles P-C4'-P energy: -17.610 tors. eta vs tors. theta energy: -37.612 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -433.465814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.465814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.596470 (E_RNA) where: Base-Base interactions energy: -288.048 where: short stacking energy: -132.198 Base-Backbone interact. energy: -0.526 local terms energy: -145.022895 where: bonds (distance) C4'-P energy: -24.974 bonds (distance) P-C4' energy: -28.408 flat angles C4'-P-C4' energy: -26.669 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -44.234 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: 7, replica: 8 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -357.384844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.384844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.424512 (E_RNA) where: Base-Base interactions energy: -230.645 where: short stacking energy: -114.156 Base-Backbone interact. energy: 0.835 local terms energy: -127.614707 where: bonds (distance) C4'-P energy: -26.101 bonds (distance) P-C4' energy: -27.027 flat angles C4'-P-C4' energy: -29.060 flat angles P-C4'-P energy: -16.694 tors. eta vs tors. theta energy: -28.732 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -313.602099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.602099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.752273 (E_RNA) where: Base-Base interactions energy: -193.561 where: short stacking energy: -103.899 Base-Backbone interact. energy: -1.028 local terms energy: -119.163804 where: bonds (distance) C4'-P energy: -23.546 bonds (distance) P-C4' energy: -21.394 flat angles C4'-P-C4' energy: -27.069 flat angles P-C4'-P energy: -17.902 tors. eta vs tors. theta energy: -29.252 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: 10 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -269.588635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.588635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.732214 (E_RNA) where: Base-Base interactions energy: -176.638 where: short stacking energy: -86.714 Base-Backbone interact. energy: -0.272 local terms energy: -92.822805 where: bonds (distance) C4'-P energy: -21.796 bonds (distance) P-C4' energy: -22.750 flat angles C4'-P-C4' energy: -17.110 flat angles P-C4'-P energy: -10.465 tors. eta vs tors. theta energy: -20.701 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -262.747809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.747809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.977372 (E_RNA) where: Base-Base interactions energy: -171.630 where: short stacking energy: -81.383 Base-Backbone interact. energy: -0.371 local terms energy: -90.975932 where: bonds (distance) C4'-P energy: -17.817 bonds (distance) P-C4' energy: -22.411 flat angles C4'-P-C4' energy: -24.223 flat angles P-C4'-P energy: -13.515 tors. eta vs tors. theta energy: -13.010 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -490.608275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.608275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.631978 (E_RNA) where: Base-Base interactions energy: -339.586 where: short stacking energy: -150.905 Base-Backbone interact. energy: -0.172 local terms energy: -150.874089 where: bonds (distance) C4'-P energy: -28.802 bonds (distance) P-C4' energy: -28.884 flat angles C4'-P-C4' energy: -27.780 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -42.238 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -486.036547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.036547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.079181 (E_RNA) where: Base-Base interactions energy: -329.183 where: short stacking energy: -153.564 Base-Backbone interact. energy: -0.001 local terms energy: -156.894887 where: bonds (distance) C4'-P energy: -29.584 bonds (distance) P-C4' energy: -24.979 flat angles C4'-P-C4' energy: -33.355 flat angles P-C4'-P energy: -25.139 tors. eta vs tors. theta energy: -43.839 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -477.452858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.452858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.574383 (E_RNA) where: Base-Base interactions energy: -328.072 where: short stacking energy: -156.490 Base-Backbone interact. energy: -1.065 local terms energy: -148.437264 where: bonds (distance) C4'-P energy: -23.981 bonds (distance) P-C4' energy: -23.075 flat angles C4'-P-C4' energy: -32.881 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -47.391 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -460.185056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.185056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.259026 (E_RNA) where: Base-Base interactions energy: -314.930 where: short stacking energy: -150.527 Base-Backbone interact. energy: -0.001 local terms energy: -145.328141 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -26.685 flat angles C4'-P-C4' energy: -30.111 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: -43.481 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: 1 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -413.944537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.944537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.984215 (E_RNA) where: Base-Base interactions energy: -285.363 where: short stacking energy: -132.324 Base-Backbone interact. energy: -0.102 local terms energy: -128.520086 where: bonds (distance) C4'-P energy: -21.334 bonds (distance) P-C4' energy: -28.904 flat angles C4'-P-C4' energy: -25.942 flat angles P-C4'-P energy: -14.960 tors. eta vs tors. theta energy: -37.381 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: 204 Temperature: 1.150000 Total energy: -408.293788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.293788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.337744 (E_RNA) where: Base-Base interactions energy: -281.011 where: short stacking energy: -121.853 Base-Backbone interact. energy: -2.066 local terms energy: -125.260159 where: bonds (distance) C4'-P energy: -24.663 bonds (distance) P-C4' energy: -20.965 flat angles C4'-P-C4' energy: -27.967 flat angles P-C4'-P energy: -19.914 tors. eta vs tors. theta energy: -31.751 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: 204 Temperature: 1.200000 Total energy: -319.537196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.537196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.621227 (E_RNA) where: Base-Base interactions energy: -208.843 where: short stacking energy: -88.864 Base-Backbone interact. energy: -0.142 local terms energy: -110.636299 where: bonds (distance) C4'-P energy: -17.533 bonds (distance) P-C4' energy: -26.259 flat angles C4'-P-C4' energy: -26.885 flat angles P-C4'-P energy: -19.256 tors. eta vs tors. theta energy: -20.703 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: 5 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -307.887076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.887076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.887076 (E_RNA) where: Base-Base interactions energy: -213.929 where: short stacking energy: -100.414 Base-Backbone interact. energy: -0.629 local terms energy: -93.329002 where: bonds (distance) C4'-P energy: -22.131 bonds (distance) P-C4' energy: -22.030 flat angles C4'-P-C4' energy: -20.382 flat angles P-C4'-P energy: -10.219 tors. eta vs tors. theta energy: -18.566 Dist. restrs. and SS energy: 0.000 (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: 204 Temperature: 1.300000 Total energy: -295.443978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.443978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.538759 (E_RNA) where: Base-Base interactions energy: -196.688 where: short stacking energy: -91.765 Base-Backbone interact. energy: 0.238 local terms energy: -99.088907 where: bonds (distance) C4'-P energy: -19.403 bonds (distance) P-C4' energy: -23.413 flat angles C4'-P-C4' energy: -28.242 flat angles P-C4'-P energy: -12.043 tors. eta vs tors. theta energy: -15.988 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: 9 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -280.969668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.969668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.378268 (E_RNA) where: Base-Base interactions energy: -181.894 where: short stacking energy: -81.955 Base-Backbone interact. energy: 1.436 local terms energy: -100.920725 where: bonds (distance) C4'-P energy: -20.517 bonds (distance) P-C4' energy: -26.364 flat angles C4'-P-C4' energy: -25.908 flat angles P-C4'-P energy: -13.226 tors. eta vs tors. theta energy: -14.906 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: 4 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -486.643009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.643009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.644254 (E_RNA) where: Base-Base interactions energy: -337.834 where: short stacking energy: -159.193 Base-Backbone interact. energy: -0.005 local terms energy: -148.805429 where: bonds (distance) C4'-P energy: -22.921 bonds (distance) P-C4' energy: -25.078 flat angles C4'-P-C4' energy: -31.740 flat angles P-C4'-P energy: -23.552 tors. eta vs tors. theta energy: -45.515 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -484.778459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.778459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.820026 (E_RNA) where: Base-Base interactions energy: -340.717 where: short stacking energy: -163.276 Base-Backbone interact. energy: -1.042 local terms energy: -143.060302 where: bonds (distance) C4'-P energy: -22.165 bonds (distance) P-C4' energy: -23.053 flat angles C4'-P-C4' energy: -25.997 flat angles P-C4'-P energy: -25.543 tors. eta vs tors. theta energy: -46.302 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: 205 Temperature: 1.000000 Total energy: -469.201497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.201497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.223862 (E_RNA) where: Base-Base interactions energy: -326.398 where: short stacking energy: -147.460 Base-Backbone interact. energy: -0.019 local terms energy: -142.806844 where: bonds (distance) C4'-P energy: -24.436 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -31.156 flat angles P-C4'-P energy: -16.397 tors. eta vs tors. theta energy: -43.726 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -467.385707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.385707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.503072 (E_RNA) where: Base-Base interactions energy: -313.524 where: short stacking energy: -150.489 Base-Backbone interact. energy: -0.001 local terms energy: -153.978731 where: bonds (distance) C4'-P energy: -28.583 bonds (distance) P-C4' energy: -25.457 flat angles C4'-P-C4' energy: -30.191 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -45.830 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: 1 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -403.278211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.278211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.310106 (E_RNA) where: Base-Base interactions energy: -270.074 where: short stacking energy: -125.617 Base-Backbone interact. energy: -0.027 local terms energy: -133.209012 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -24.984 flat angles C4'-P-C4' energy: -23.605 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -33.648 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -430.121010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.121010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.253934 (E_RNA) where: Base-Base interactions energy: -296.480 where: short stacking energy: -135.214 Base-Backbone interact. energy: -0.258 local terms energy: -133.515545 where: bonds (distance) C4'-P energy: -20.268 bonds (distance) P-C4' energy: -24.140 flat angles C4'-P-C4' energy: -29.228 flat angles P-C4'-P energy: -20.395 tors. eta vs tors. theta energy: -39.483 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: 8 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -346.053329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.053329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.305370 (E_RNA) where: Base-Base interactions energy: -226.619 where: short stacking energy: -106.257 Base-Backbone interact. energy: -0.254 local terms energy: -119.432393 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -25.542 flat angles C4'-P-C4' energy: -25.028 flat angles P-C4'-P energy: -15.645 tors. eta vs tors. theta energy: -28.743 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -301.441429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.441429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.596003 (E_RNA) where: Base-Base interactions energy: -196.598 where: short stacking energy: -100.979 Base-Backbone interact. energy: -0.617 local terms energy: -104.381135 where: bonds (distance) C4'-P energy: -23.584 bonds (distance) P-C4' energy: -29.488 flat angles C4'-P-C4' energy: -18.407 flat angles P-C4'-P energy: -9.566 tors. eta vs tors. theta energy: -23.336 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -292.000401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.000401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.044548 (E_RNA) where: Base-Base interactions energy: -189.250 where: short stacking energy: -84.414 Base-Backbone interact. energy: -0.884 local terms energy: -101.910318 where: bonds (distance) C4'-P energy: -26.768 bonds (distance) P-C4' energy: -23.320 flat angles C4'-P-C4' energy: -22.745 flat angles P-C4'-P energy: -10.694 tors. eta vs tors. theta energy: -18.384 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: 205 Temperature: 1.350000 Total energy: -273.955003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.955003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.425080 (E_RNA) where: Base-Base interactions energy: -167.960 where: short stacking energy: -75.486 Base-Backbone interact. energy: -0.680 local terms energy: -105.784967 where: bonds (distance) C4'-P energy: -23.595 bonds (distance) P-C4' energy: -26.110 flat angles C4'-P-C4' energy: -21.394 flat angles P-C4'-P energy: -18.428 tors. eta vs tors. theta energy: -16.259 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -493.736770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.736770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.737671 (E_RNA) where: Base-Base interactions energy: -333.425 where: short stacking energy: -154.522 Base-Backbone interact. energy: -0.010 local terms energy: -160.302679 where: bonds (distance) C4'-P energy: -24.225 bonds (distance) P-C4' energy: -31.284 flat angles C4'-P-C4' energy: -32.055 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -48.265 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: 206 Temperature: 0.950000 Total energy: -481.671543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.671543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.840790 (E_RNA) where: Base-Base interactions energy: -326.848 where: short stacking energy: -151.321 Base-Backbone interact. energy: -0.166 local terms energy: -154.826235 where: bonds (distance) C4'-P energy: -26.747 bonds (distance) P-C4' energy: -28.991 flat angles C4'-P-C4' energy: -29.546 flat angles P-C4'-P energy: -26.465 tors. eta vs tors. theta energy: -43.077 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: 2 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -475.791411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.791411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.828800 (E_RNA) where: Base-Base interactions energy: -326.698 where: short stacking energy: -155.331 Base-Backbone interact. energy: -0.042 local terms energy: -149.088675 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -27.238 flat angles C4'-P-C4' energy: -29.644 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -45.937 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -461.329543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.329543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.576132 (E_RNA) where: Base-Base interactions energy: -313.545 where: short stacking energy: -155.160 Base-Backbone interact. energy: -0.074 local terms energy: -147.957489 where: bonds (distance) C4'-P energy: -26.262 bonds (distance) P-C4' energy: -24.763 flat angles C4'-P-C4' energy: -28.096 flat angles P-C4'-P energy: -21.588 tors. eta vs tors. theta energy: -47.249 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -451.191681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.191681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.227523 (E_RNA) where: Base-Base interactions energy: -307.970 where: short stacking energy: -140.002 Base-Backbone interact. energy: -0.067 local terms energy: -143.191088 where: bonds (distance) C4'-P energy: -21.956 bonds (distance) P-C4' energy: -30.763 flat angles C4'-P-C4' energy: -29.479 flat angles P-C4'-P energy: -18.704 tors. eta vs tors. theta energy: -42.289 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -420.950598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.950598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.961654 (E_RNA) where: Base-Base interactions energy: -281.948 where: short stacking energy: -125.488 Base-Backbone interact. energy: -0.287 local terms energy: -138.726377 where: bonds (distance) C4'-P energy: -20.172 bonds (distance) P-C4' energy: -27.546 flat angles C4'-P-C4' energy: -29.971 flat angles P-C4'-P energy: -18.450 tors. eta vs tors. theta energy: -42.587 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: 206 Temperature: 1.200000 Total energy: -323.936469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.936469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.076477 (E_RNA) where: Base-Base interactions energy: -207.982 where: short stacking energy: -86.091 Base-Backbone interact. energy: -0.282 local terms energy: -115.812490 where: bonds (distance) C4'-P energy: -17.626 bonds (distance) P-C4' energy: -25.367 flat angles C4'-P-C4' energy: -28.742 flat angles P-C4'-P energy: -20.422 tors. eta vs tors. theta energy: -23.654 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: 206 Temperature: 1.250000 Total energy: -333.875360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.875360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.886469 (E_RNA) where: Base-Base interactions energy: -219.644 where: short stacking energy: -103.469 Base-Backbone interact. energy: -0.106 local terms energy: -114.136233 where: bonds (distance) C4'-P energy: -20.123 bonds (distance) P-C4' energy: -24.491 flat angles C4'-P-C4' energy: -30.411 flat angles P-C4'-P energy: -15.437 tors. eta vs tors. theta energy: -23.675 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -278.910953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.910953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.993669 (E_RNA) where: Base-Base interactions energy: -182.256 where: short stacking energy: -82.393 Base-Backbone interact. energy: 0.036 local terms energy: -96.773239 where: bonds (distance) C4'-P energy: -26.097 bonds (distance) P-C4' energy: -19.275 flat angles C4'-P-C4' energy: -23.669 flat angles P-C4'-P energy: -6.553 tors. eta vs tors. theta energy: -21.180 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: 206 Temperature: 1.350000 Total energy: -276.343392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.343392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.387344 (E_RNA) where: Base-Base interactions energy: -184.038 where: short stacking energy: -76.067 Base-Backbone interact. energy: -0.475 local terms energy: -91.874347 where: bonds (distance) C4'-P energy: -24.350 bonds (distance) P-C4' energy: -16.965 flat angles C4'-P-C4' energy: -26.480 flat angles P-C4'-P energy: -16.900 tors. eta vs tors. theta energy: -7.180 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -485.912893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.912893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.980127 (E_RNA) where: Base-Base interactions energy: -337.655 where: short stacking energy: -152.619 Base-Backbone interact. energy: -0.430 local terms energy: -147.895327 where: bonds (distance) C4'-P energy: -18.250 bonds (distance) P-C4' energy: -28.920 flat angles C4'-P-C4' energy: -30.380 flat angles P-C4'-P energy: -24.482 tors. eta vs tors. theta energy: -45.863 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -474.027767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.027767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.077416 (E_RNA) where: Base-Base interactions energy: -328.285 where: short stacking energy: -150.627 Base-Backbone interact. energy: -0.046 local terms energy: -145.746229 where: bonds (distance) C4'-P energy: -19.290 bonds (distance) P-C4' energy: -27.559 flat angles C4'-P-C4' energy: -29.377 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -45.702 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: 2 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -465.852103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.852103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.867499 (E_RNA) where: Base-Base interactions energy: -324.036 where: short stacking energy: -145.192 Base-Backbone interact. energy: -0.218 local terms energy: -141.613331 where: bonds (distance) C4'-P energy: -19.869 bonds (distance) P-C4' energy: -21.981 flat angles C4'-P-C4' energy: -31.213 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -46.348 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -462.272208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.272208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.396949 (E_RNA) where: Base-Base interactions energy: -329.249 where: short stacking energy: -159.895 Base-Backbone interact. energy: -0.867 local terms energy: -132.280719 where: bonds (distance) C4'-P energy: -16.975 bonds (distance) P-C4' energy: -26.347 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -12.748 tors. eta vs tors. theta energy: -45.121 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: 207 Temperature: 1.100000 Total energy: -453.620138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.620138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.620434 (E_RNA) where: Base-Base interactions energy: -310.644 where: short stacking energy: -135.589 Base-Backbone interact. energy: -0.592 local terms energy: -142.384835 where: bonds (distance) C4'-P energy: -22.714 bonds (distance) P-C4' energy: -27.810 flat angles C4'-P-C4' energy: -24.780 flat angles P-C4'-P energy: -26.146 tors. eta vs tors. theta energy: -40.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -405.900334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.900334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.959203 (E_RNA) where: Base-Base interactions energy: -288.940 where: short stacking energy: -133.223 Base-Backbone interact. energy: -0.282 local terms energy: -116.737318 where: bonds (distance) C4'-P energy: -20.183 bonds (distance) P-C4' energy: -18.720 flat angles C4'-P-C4' energy: -23.553 flat angles P-C4'-P energy: -19.694 tors. eta vs tors. theta energy: -34.587 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: 8 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -310.280740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.280740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.529755 (E_RNA) where: Base-Base interactions energy: -201.039 where: short stacking energy: -90.031 Base-Backbone interact. energy: 0.272 local terms energy: -109.761942 where: bonds (distance) C4'-P energy: -22.176 bonds (distance) P-C4' energy: -19.748 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -17.399 tors. eta vs tors. theta energy: -19.633 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: 8, replica: 10 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -385.053850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.053850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.111123 (E_RNA) where: Base-Base interactions energy: -264.054 where: short stacking energy: -115.502 Base-Backbone interact. energy: 1.197 local terms energy: -122.254270 where: bonds (distance) C4'-P energy: -21.289 bonds (distance) P-C4' energy: -26.845 flat angles C4'-P-C4' energy: -23.640 flat angles P-C4'-P energy: -17.283 tors. eta vs tors. theta energy: -33.197 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -285.152355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.152355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.330298 (E_RNA) where: Base-Base interactions energy: -183.832 where: short stacking energy: -77.762 Base-Backbone interact. energy: -2.665 local terms energy: -98.833347 where: bonds (distance) C4'-P energy: -23.835 bonds (distance) P-C4' energy: -20.358 flat angles C4'-P-C4' energy: -20.925 flat angles P-C4'-P energy: -17.668 tors. eta vs tors. theta energy: -16.048 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: 207 Temperature: 1.350000 Total energy: -278.642291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.642291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.836618 (E_RNA) where: Base-Base interactions energy: -187.373 where: short stacking energy: -85.405 Base-Backbone interact. energy: -0.318 local terms energy: -91.146140 where: bonds (distance) C4'-P energy: -22.840 bonds (distance) P-C4' energy: -21.680 flat angles C4'-P-C4' energy: -27.221 flat angles P-C4'-P energy: -8.367 tors. eta vs tors. theta energy: -11.039 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -501.369807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.369807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.427675 (E_RNA) where: Base-Base interactions energy: -341.357 where: short stacking energy: -151.211 Base-Backbone interact. energy: 0.655 local terms energy: -160.725013 where: bonds (distance) C4'-P energy: -30.427 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -31.209 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: -47.076 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -478.324734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.324734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.519136 (E_RNA) where: Base-Base interactions energy: -329.770 where: short stacking energy: -155.606 Base-Backbone interact. energy: -0.495 local terms energy: -148.254168 where: bonds (distance) C4'-P energy: -23.364 bonds (distance) P-C4' energy: -27.487 flat angles C4'-P-C4' energy: -31.265 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: -45.325 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: 3, replica: 6 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -482.345861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.345861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.442972 (E_RNA) where: Base-Base interactions energy: -331.189 where: short stacking energy: -156.764 Base-Backbone interact. energy: -0.244 local terms energy: -151.009240 where: bonds (distance) C4'-P energy: -23.414 bonds (distance) P-C4' energy: -32.723 flat angles C4'-P-C4' energy: -31.308 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -43.810 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: 2 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -471.993301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.993301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.078339 (E_RNA) where: Base-Base interactions energy: -319.170 where: short stacking energy: -154.537 Base-Backbone interact. energy: -0.011 local terms energy: -152.898208 where: bonds (distance) C4'-P energy: -27.152 bonds (distance) P-C4' energy: -26.820 flat angles C4'-P-C4' energy: -32.025 flat angles P-C4'-P energy: -22.366 tors. eta vs tors. theta energy: -44.536 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -454.771695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.771695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.803975 (E_RNA) where: Base-Base interactions energy: -315.727 where: short stacking energy: -137.194 Base-Backbone interact. energy: -0.497 local terms energy: -138.580270 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -26.987 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -13.530 tors. eta vs tors. theta energy: -44.175 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: 1 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -414.874218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.874218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.985898 (E_RNA) where: Base-Base interactions energy: -287.063 where: short stacking energy: -132.594 Base-Backbone interact. energy: -0.309 local terms energy: -127.613722 where: bonds (distance) C4'-P energy: -26.385 bonds (distance) P-C4' energy: -27.433 flat angles C4'-P-C4' energy: -24.590 flat angles P-C4'-P energy: -16.086 tors. eta vs tors. theta energy: -33.119 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -371.482720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.482720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.558936 (E_RNA) where: Base-Base interactions energy: -236.987 where: short stacking energy: -101.652 Base-Backbone interact. energy: -0.141 local terms energy: -134.430838 where: bonds (distance) C4'-P energy: -19.506 bonds (distance) P-C4' energy: -26.006 flat angles C4'-P-C4' energy: -32.526 flat angles P-C4'-P energy: -23.224 tors. eta vs tors. theta energy: -33.169 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -296.445552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.445552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.533035 (E_RNA) where: Base-Base interactions energy: -199.001 where: short stacking energy: -95.111 Base-Backbone interact. energy: -0.376 local terms energy: -97.156084 where: bonds (distance) C4'-P energy: -20.801 bonds (distance) P-C4' energy: -17.951 flat angles C4'-P-C4' energy: -22.429 flat angles P-C4'-P energy: -13.765 tors. eta vs tors. theta energy: -22.209 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: 9 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -289.329306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.329306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.591000 (E_RNA) where: Base-Base interactions energy: -181.307 where: short stacking energy: -79.341 Base-Backbone interact. energy: -0.874 local terms energy: -107.410021 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -26.922 flat angles C4'-P-C4' energy: -25.932 flat angles P-C4'-P energy: -14.999 tors. eta vs tors. theta energy: -15.521 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -289.935590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.935590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.281222 (E_RNA) where: Base-Base interactions energy: -189.129 where: short stacking energy: -92.040 Base-Backbone interact. energy: -0.259 local terms energy: -100.892970 where: bonds (distance) C4'-P energy: -22.619 bonds (distance) P-C4' energy: -14.481 flat angles C4'-P-C4' energy: -24.565 flat angles P-C4'-P energy: -18.895 tors. eta vs tors. theta energy: -20.332 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -499.632353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.632353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.649001 (E_RNA) where: Base-Base interactions energy: -347.165 where: short stacking energy: -162.212 Base-Backbone interact. energy: -0.027 local terms energy: -152.456985 where: bonds (distance) C4'-P energy: -30.937 bonds (distance) P-C4' energy: -32.673 flat angles C4'-P-C4' energy: -28.214 flat angles P-C4'-P energy: -18.963 tors. eta vs tors. theta energy: -41.670 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -485.652387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.652387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.866232 (E_RNA) where: Base-Base interactions energy: -333.135 where: short stacking energy: -160.895 Base-Backbone interact. energy: -0.012 local terms energy: -152.719233 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -25.269 flat angles C4'-P-C4' energy: -34.356 flat angles P-C4'-P energy: -22.939 tors. eta vs tors. theta energy: -44.720 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -479.440367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.440367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.455145 (E_RNA) where: Base-Base interactions energy: -333.945 where: short stacking energy: -154.569 Base-Backbone interact. energy: -0.001 local terms energy: -145.509427 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -27.693 flat angles C4'-P-C4' energy: -28.314 flat angles P-C4'-P energy: -20.305 tors. eta vs tors. theta energy: -44.793 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -460.402344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.402344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.427626 (E_RNA) where: Base-Base interactions energy: -319.153 where: short stacking energy: -147.265 Base-Backbone interact. energy: -0.064 local terms energy: -141.210613 where: bonds (distance) C4'-P energy: -22.553 bonds (distance) P-C4' energy: -28.595 flat angles C4'-P-C4' energy: -28.909 flat angles P-C4'-P energy: -18.666 tors. eta vs tors. theta energy: -42.489 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -456.072601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.072601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.186637 (E_RNA) where: Base-Base interactions energy: -306.523 where: short stacking energy: -137.512 Base-Backbone interact. energy: -0.122 local terms energy: -149.542288 where: bonds (distance) C4'-P energy: -27.698 bonds (distance) P-C4' energy: -28.220 flat angles C4'-P-C4' energy: -30.633 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -42.915 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: 1 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -393.069769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.069769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.305567 (E_RNA) where: Base-Base interactions energy: -275.394 where: short stacking energy: -129.096 Base-Backbone interact. energy: -0.120 local terms energy: -117.792191 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -15.986 flat angles C4'-P-C4' energy: -24.122 flat angles P-C4'-P energy: -18.909 tors. eta vs tors. theta energy: -36.002 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: 10 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -341.755907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.755907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.827324 (E_RNA) where: Base-Base interactions energy: -228.834 where: short stacking energy: -100.472 Base-Backbone interact. energy: -0.725 local terms energy: -112.268887 where: bonds (distance) C4'-P energy: -21.852 bonds (distance) P-C4' energy: -22.632 flat angles C4'-P-C4' energy: -25.714 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -20.679 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: 9 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -287.052887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.052887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.235809 (E_RNA) where: Base-Base interactions energy: -182.424 where: short stacking energy: -89.440 Base-Backbone interact. energy: -0.148 local terms energy: -104.664238 where: bonds (distance) C4'-P energy: -21.753 bonds (distance) P-C4' energy: -25.352 flat angles C4'-P-C4' energy: -25.442 flat angles P-C4'-P energy: -16.984 tors. eta vs tors. theta energy: -15.134 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: 8 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -284.743510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.743510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.995030 (E_RNA) where: Base-Base interactions energy: -184.837 where: short stacking energy: -83.603 Base-Backbone interact. energy: -0.283 local terms energy: -99.875211 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -22.836 flat angles C4'-P-C4' energy: -21.512 flat angles P-C4'-P energy: -14.517 tors. eta vs tors. theta energy: -17.545 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: 5 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -278.168187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.168187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.245019 (E_RNA) where: Base-Base interactions energy: -176.449 where: short stacking energy: -68.664 Base-Backbone interact. energy: -0.149 local terms energy: -101.646987 where: bonds (distance) C4'-P energy: -22.146 bonds (distance) P-C4' energy: -27.340 flat angles C4'-P-C4' energy: -20.723 flat angles P-C4'-P energy: -20.302 tors. eta vs tors. theta energy: -11.135 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: 4 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -485.940667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.940667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.981234 (E_RNA) where: Base-Base interactions energy: -335.548 where: short stacking energy: -150.923 Base-Backbone interact. energy: -0.147 local terms energy: -150.287182 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -29.488 flat angles C4'-P-C4' energy: -28.522 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -45.175 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: 6 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -474.591251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.591251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.622857 (E_RNA) where: Base-Base interactions energy: -333.327 where: short stacking energy: -152.075 Base-Backbone interact. energy: -0.003 local terms energy: -141.292699 where: bonds (distance) C4'-P energy: -21.123 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -30.997 flat angles P-C4'-P energy: -18.288 tors. eta vs tors. theta energy: -43.764 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: 210 Temperature: 1.000000 Total energy: -473.554497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.554497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.662007 (E_RNA) where: Base-Base interactions energy: -324.332 where: short stacking energy: -147.210 Base-Backbone interact. energy: -0.590 local terms energy: -148.740482 where: bonds (distance) C4'-P energy: -27.070 bonds (distance) P-C4' energy: -20.188 flat angles C4'-P-C4' energy: -31.611 flat angles P-C4'-P energy: -25.523 tors. eta vs tors. theta energy: -44.348 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -445.398309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.398309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.519336 (E_RNA) where: Base-Base interactions energy: -309.457 where: short stacking energy: -138.121 Base-Backbone interact. energy: -0.760 local terms energy: -135.302858 where: bonds (distance) C4'-P energy: -20.830 bonds (distance) P-C4' energy: -24.246 flat angles C4'-P-C4' energy: -24.207 flat angles P-C4'-P energy: -22.381 tors. eta vs tors. theta energy: -43.639 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: 2 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -446.920520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.920520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.950311 (E_RNA) where: Base-Base interactions energy: -311.177 where: short stacking energy: -144.538 Base-Backbone interact. energy: -0.652 local terms energy: -135.121177 where: bonds (distance) C4'-P energy: -24.336 bonds (distance) P-C4' energy: -22.598 flat angles C4'-P-C4' energy: -27.876 flat angles P-C4'-P energy: -17.092 tors. eta vs tors. theta energy: -43.219 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: 1 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -400.199987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.199987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.263264 (E_RNA) where: Base-Base interactions energy: -268.991 where: short stacking energy: -128.097 Base-Backbone interact. energy: 1.463 local terms energy: -132.735794 where: bonds (distance) C4'-P energy: -30.088 bonds (distance) P-C4' energy: -25.921 flat angles C4'-P-C4' energy: -25.908 flat angles P-C4'-P energy: -18.907 tors. eta vs tors. theta energy: -31.912 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: 210 Temperature: 1.200000 Total energy: -339.761406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.761406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.799304 (E_RNA) where: Base-Base interactions energy: -219.604 where: short stacking energy: -107.325 Base-Backbone interact. energy: -0.100 local terms energy: -120.095993 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -26.244 flat angles C4'-P-C4' energy: -30.313 flat angles P-C4'-P energy: -17.009 tors. eta vs tors. theta energy: -22.804 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: 9 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -297.759947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.759947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.797588 (E_RNA) where: Base-Base interactions energy: -190.031 where: short stacking energy: -90.714 Base-Backbone interact. energy: -1.299 local terms energy: -106.468342 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -22.971 flat angles C4'-P-C4' energy: -20.628 flat angles P-C4'-P energy: -17.889 tors. eta vs tors. theta energy: -19.108 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: 210 Temperature: 1.300000 Total energy: -272.218115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.218115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.301771 (E_RNA) where: Base-Base interactions energy: -160.991 where: short stacking energy: -69.304 Base-Backbone interact. energy: -0.531 local terms energy: -110.779596 where: bonds (distance) C4'-P energy: -26.196 bonds (distance) P-C4' energy: -32.627 flat angles C4'-P-C4' energy: -21.364 flat angles P-C4'-P energy: -16.967 tors. eta vs tors. theta energy: -13.627 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: 8 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -334.529854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.529854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.558524 (E_RNA) where: Base-Base interactions energy: -226.693 where: short stacking energy: -100.890 Base-Backbone interact. energy: -1.420 local terms energy: -106.445496 where: bonds (distance) C4'-P energy: -19.055 bonds (distance) P-C4' energy: -22.219 flat angles C4'-P-C4' energy: -21.623 flat angles P-C4'-P energy: -14.593 tors. eta vs tors. theta energy: -28.955 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -496.840426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.840426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.891931 (E_RNA) where: Base-Base interactions energy: -333.062 where: short stacking energy: -144.925 Base-Backbone interact. energy: -0.858 local terms energy: -162.971963 where: bonds (distance) C4'-P energy: -29.979 bonds (distance) P-C4' energy: -28.559 flat angles C4'-P-C4' energy: -32.871 flat angles P-C4'-P energy: -26.622 tors. eta vs tors. theta energy: -44.941 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: 6 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -486.871471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.871471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.882879 (E_RNA) where: Base-Base interactions energy: -332.850 where: short stacking energy: -148.628 Base-Backbone interact. energy: -0.009 local terms energy: -154.024007 where: bonds (distance) C4'-P energy: -28.733 bonds (distance) P-C4' energy: -23.159 flat angles C4'-P-C4' energy: -32.728 flat angles P-C4'-P energy: -23.259 tors. eta vs tors. theta energy: -46.145 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -471.227788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.227788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.227788 (E_RNA) where: Base-Base interactions energy: -319.150 where: short stacking energy: -150.107 Base-Backbone interact. energy: -0.007 local terms energy: -152.070953 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -33.864 flat angles P-C4'-P energy: -20.443 tors. eta vs tors. theta energy: -45.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -462.856457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.856457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.958184 (E_RNA) where: Base-Base interactions energy: -317.489 where: short stacking energy: -139.976 Base-Backbone interact. energy: -0.112 local terms energy: -145.356683 where: bonds (distance) C4'-P energy: -26.099 bonds (distance) P-C4' energy: -26.438 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -21.443 tors. eta vs tors. theta energy: -40.489 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: 7 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -453.366396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.366396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.431001 (E_RNA) where: Base-Base interactions energy: -313.615 where: short stacking energy: -141.800 Base-Backbone interact. energy: -0.031 local terms energy: -139.785424 where: bonds (distance) C4'-P energy: -23.161 bonds (distance) P-C4' energy: -26.039 flat angles C4'-P-C4' energy: -29.291 flat angles P-C4'-P energy: -14.224 tors. eta vs tors. theta energy: -47.070 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: 1 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -405.511645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.511645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.843036 (E_RNA) where: Base-Base interactions energy: -277.917 where: short stacking energy: -131.365 Base-Backbone interact. energy: -0.216 local terms energy: -127.709710 where: bonds (distance) C4'-P energy: -21.774 bonds (distance) P-C4' energy: -20.377 flat angles C4'-P-C4' energy: -29.100 flat angles P-C4'-P energy: -18.803 tors. eta vs tors. theta energy: -37.657 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: 10 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -330.582781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.582781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.943770 (E_RNA) where: Base-Base interactions energy: -218.169 where: short stacking energy: -99.178 Base-Backbone interact. energy: -0.257 local terms energy: -112.517234 where: bonds (distance) C4'-P energy: -22.519 bonds (distance) P-C4' energy: -24.414 flat angles C4'-P-C4' energy: -27.200 flat angles P-C4'-P energy: -17.631 tors. eta vs tors. theta energy: -20.753 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -290.018310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.018310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.288167 (E_RNA) where: Base-Base interactions energy: -181.544 where: short stacking energy: -85.316 Base-Backbone interact. energy: -0.387 local terms energy: -108.357061 where: bonds (distance) C4'-P energy: -20.118 bonds (distance) P-C4' energy: -20.319 flat angles C4'-P-C4' energy: -24.297 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -20.541 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: 5 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -287.724783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.724783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.879145 (E_RNA) where: Base-Base interactions energy: -197.464 where: short stacking energy: -87.346 Base-Backbone interact. energy: -0.288 local terms energy: -90.127316 where: bonds (distance) C4'-P energy: -15.722 bonds (distance) P-C4' energy: -24.147 flat angles C4'-P-C4' energy: -23.155 flat angles P-C4'-P energy: -14.241 tors. eta vs tors. theta energy: -12.862 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: 8 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -289.671931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.671931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.717185 (E_RNA) where: Base-Base interactions energy: -178.681 where: short stacking energy: -77.200 Base-Backbone interact. energy: -0.148 local terms energy: -110.888834 where: bonds (distance) C4'-P energy: -28.868 bonds (distance) P-C4' energy: -20.589 flat angles C4'-P-C4' energy: -25.576 flat angles P-C4'-P energy: -19.088 tors. eta vs tors. theta energy: -16.768 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -484.394742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.394742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.549479 (E_RNA) where: Base-Base interactions energy: -331.493 where: short stacking energy: -151.424 Base-Backbone interact. energy: -0.342 local terms energy: -152.714470 where: bonds (distance) C4'-P energy: -23.380 bonds (distance) P-C4' energy: -29.002 flat angles C4'-P-C4' energy: -32.284 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -45.635 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: 4 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -484.181424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.181424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.208359 (E_RNA) where: Base-Base interactions energy: -328.022 where: short stacking energy: -148.188 Base-Backbone interact. energy: -0.048 local terms energy: -156.138761 where: bonds (distance) C4'-P energy: -28.805 bonds (distance) P-C4' energy: -31.694 flat angles C4'-P-C4' energy: -32.316 flat angles P-C4'-P energy: -22.323 tors. eta vs tors. theta energy: -41.001 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -467.073870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.073870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.099372 (E_RNA) where: Base-Base interactions energy: -317.251 where: short stacking energy: -148.652 Base-Backbone interact. energy: -0.034 local terms energy: -149.814464 where: bonds (distance) C4'-P energy: -25.036 bonds (distance) P-C4' energy: -25.492 flat angles C4'-P-C4' energy: -31.855 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -45.595 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: 212 Temperature: 1.050000 Total energy: -457.405013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.405013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.453957 (E_RNA) where: Base-Base interactions energy: -310.610 where: short stacking energy: -139.920 Base-Backbone interact. energy: -0.010 local terms energy: -146.833807 where: bonds (distance) C4'-P energy: -27.273 bonds (distance) P-C4' energy: -31.318 flat angles C4'-P-C4' energy: -29.898 flat angles P-C4'-P energy: -19.829 tors. eta vs tors. theta energy: -38.516 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -457.181423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.181423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.330171 (E_RNA) where: Base-Base interactions energy: -323.506 where: short stacking energy: -149.806 Base-Backbone interact. energy: -0.414 local terms energy: -133.409390 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -19.524 flat angles C4'-P-C4' energy: -27.460 flat angles P-C4'-P energy: -16.064 tors. eta vs tors. theta energy: -43.903 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: 1 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -406.283303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.283303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.289331 (E_RNA) where: Base-Base interactions energy: -273.128 where: short stacking energy: -117.797 Base-Backbone interact. energy: -0.268 local terms energy: -132.893235 where: bonds (distance) C4'-P energy: -20.734 bonds (distance) P-C4' energy: -25.401 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -19.164 tors. eta vs tors. theta energy: -36.720 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: 9 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -311.329718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.329718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.329718 (E_RNA) where: Base-Base interactions energy: -194.357 where: short stacking energy: -92.206 Base-Backbone interact. energy: -0.191 local terms energy: -116.782194 where: bonds (distance) C4'-P energy: -22.055 bonds (distance) P-C4' energy: -24.869 flat angles C4'-P-C4' energy: -27.849 flat angles P-C4'-P energy: -14.831 tors. eta vs tors. theta energy: -27.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -353.332671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.332671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.574526 (E_RNA) where: Base-Base interactions energy: -231.998 where: short stacking energy: -118.782 Base-Backbone interact. energy: 0.627 local terms energy: -122.203366 where: bonds (distance) C4'-P energy: -20.830 bonds (distance) P-C4' energy: -24.606 flat angles C4'-P-C4' energy: -26.663 flat angles P-C4'-P energy: -20.272 tors. eta vs tors. theta energy: -29.833 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: 9, replica: 5 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -283.075691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.075691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.285097 (E_RNA) where: Base-Base interactions energy: -179.950 where: short stacking energy: -85.886 Base-Backbone interact. energy: -0.394 local terms energy: -102.940300 where: bonds (distance) C4'-P energy: -24.994 bonds (distance) P-C4' energy: -14.646 flat angles C4'-P-C4' energy: -21.221 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -20.231 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -267.606203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.606203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.048320 (E_RNA) where: Base-Base interactions energy: -164.430 where: short stacking energy: -69.009 Base-Backbone interact. energy: -0.009 local terms energy: -103.610181 where: bonds (distance) C4'-P energy: -23.189 bonds (distance) P-C4' energy: -29.901 flat angles C4'-P-C4' energy: -24.991 flat angles P-C4'-P energy: -14.029 tors. eta vs tors. theta energy: -11.500 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -485.486901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.486901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.498655 (E_RNA) where: Base-Base interactions energy: -323.297 where: short stacking energy: -156.002 Base-Backbone interact. energy: -0.255 local terms energy: -161.946000 where: bonds (distance) C4'-P energy: -28.548 bonds (distance) P-C4' energy: -30.984 flat angles C4'-P-C4' energy: -35.499 flat angles P-C4'-P energy: -24.065 tors. eta vs tors. theta energy: -42.850 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -477.249973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.249973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.249973 (E_RNA) where: Base-Base interactions energy: -326.855 where: short stacking energy: -149.556 Base-Backbone interact. energy: -0.346 local terms energy: -150.049548 where: bonds (distance) C4'-P energy: -27.843 bonds (distance) P-C4' energy: -27.363 flat angles C4'-P-C4' energy: -26.576 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: -44.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -486.719584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.719584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.719584 (E_RNA) where: Base-Base interactions energy: -330.781 where: short stacking energy: -152.177 Base-Backbone interact. energy: 0.884 local terms energy: -156.822773 where: bonds (distance) C4'-P energy: -26.838 bonds (distance) P-C4' energy: -31.534 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -44.763 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: 4, replica: 7 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -457.907629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.907629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.990583 (E_RNA) where: Base-Base interactions energy: -312.245 where: short stacking energy: -130.556 Base-Backbone interact. energy: -0.186 local terms energy: -145.559613 where: bonds (distance) C4'-P energy: -28.281 bonds (distance) P-C4' energy: -25.547 flat angles C4'-P-C4' energy: -27.692 flat angles P-C4'-P energy: -24.043 tors. eta vs tors. theta energy: -39.997 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: 213 Temperature: 1.100000 Total energy: -461.889702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.889702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.094731 (E_RNA) where: Base-Base interactions energy: -315.005 where: short stacking energy: -147.876 Base-Backbone interact. energy: -0.577 local terms energy: -146.512105 where: bonds (distance) C4'-P energy: -27.926 bonds (distance) P-C4' energy: -21.703 flat angles C4'-P-C4' energy: -31.008 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -42.290 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -392.351765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.351765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.355331 (E_RNA) where: Base-Base interactions energy: -267.085 where: short stacking energy: -121.928 Base-Backbone interact. energy: -0.096 local terms energy: -125.175097 where: bonds (distance) C4'-P energy: -29.082 bonds (distance) P-C4' energy: -24.193 flat angles C4'-P-C4' energy: -20.417 flat angles P-C4'-P energy: -20.079 tors. eta vs tors. theta energy: -31.405 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -305.331140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.331140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.510283 (E_RNA) where: Base-Base interactions energy: -203.532 where: short stacking energy: -93.740 Base-Backbone interact. energy: -0.308 local terms energy: -101.670095 where: bonds (distance) C4'-P energy: -17.675 bonds (distance) P-C4' energy: -27.899 flat angles C4'-P-C4' energy: -21.797 flat angles P-C4'-P energy: -13.896 tors. eta vs tors. theta energy: -20.403 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -348.636042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.636042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.686861 (E_RNA) where: Base-Base interactions energy: -224.714 where: short stacking energy: -101.405 Base-Backbone interact. energy: -0.053 local terms energy: -123.920055 where: bonds (distance) C4'-P energy: -25.735 bonds (distance) P-C4' energy: -26.896 flat angles C4'-P-C4' energy: -26.194 flat angles P-C4'-P energy: -21.173 tors. eta vs tors. theta energy: -23.922 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: 213 Temperature: 1.300000 Total energy: -289.491525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.491525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.559233 (E_RNA) where: Base-Base interactions energy: -184.628 where: short stacking energy: -88.818 Base-Backbone interact. energy: 1.457 local terms energy: -106.388188 where: bonds (distance) C4'-P energy: -20.755 bonds (distance) P-C4' energy: -24.682 flat angles C4'-P-C4' energy: -25.602 flat angles P-C4'-P energy: -15.345 tors. eta vs tors. theta energy: -20.004 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: 8 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -274.095258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.095258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.426929 (E_RNA) where: Base-Base interactions energy: -175.193 where: short stacking energy: -85.302 Base-Backbone interact. energy: -0.141 local terms energy: -99.092965 where: bonds (distance) C4'-P energy: -25.243 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -21.728 flat angles P-C4'-P energy: -15.317 tors. eta vs tors. theta energy: -12.713 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -492.433871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.433871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.440209 (E_RNA) where: Base-Base interactions energy: -336.443 where: short stacking energy: -152.765 Base-Backbone interact. energy: -0.243 local terms energy: -155.754280 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -24.423 flat angles C4'-P-C4' energy: -31.781 flat angles P-C4'-P energy: -25.003 tors. eta vs tors. theta energy: -47.452 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: 214 Temperature: 0.950000 Total energy: -473.048541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.048541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.126593 (E_RNA) where: Base-Base interactions energy: -327.858 where: short stacking energy: -145.629 Base-Backbone interact. energy: -0.823 local terms energy: -144.445393 where: bonds (distance) C4'-P energy: -24.673 bonds (distance) P-C4' energy: -27.456 flat angles C4'-P-C4' energy: -29.749 flat angles P-C4'-P energy: -23.041 tors. eta vs tors. theta energy: -39.527 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -468.004342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.004342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.110454 (E_RNA) where: Base-Base interactions energy: -321.303 where: short stacking energy: -149.553 Base-Backbone interact. energy: -0.009 local terms energy: -146.798188 where: bonds (distance) C4'-P energy: -22.855 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -28.598 flat angles P-C4'-P energy: -24.849 tors. eta vs tors. theta energy: -46.471 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -455.690808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.690808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.901626 (E_RNA) where: Base-Base interactions energy: -311.897 where: short stacking energy: -151.135 Base-Backbone interact. energy: 0.901 local terms energy: -144.905186 where: bonds (distance) C4'-P energy: -22.333 bonds (distance) P-C4' energy: -27.187 flat angles C4'-P-C4' energy: -31.734 flat angles P-C4'-P energy: -18.870 tors. eta vs tors. theta energy: -44.780 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: 3 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -459.594676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.594676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.602421 (E_RNA) where: Base-Base interactions energy: -309.560 where: short stacking energy: -143.166 Base-Backbone interact. energy: -0.540 local terms energy: -149.502575 where: bonds (distance) C4'-P energy: -26.584 bonds (distance) P-C4' energy: -26.189 flat angles C4'-P-C4' energy: -29.243 flat angles P-C4'-P energy: -24.532 tors. eta vs tors. theta energy: -42.954 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: 1 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -403.536986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.536986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.704608 (E_RNA) where: Base-Base interactions energy: -267.512 where: short stacking energy: -120.124 Base-Backbone interact. energy: -0.414 local terms energy: -135.779120 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -25.510 flat angles C4'-P-C4' energy: -28.210 flat angles P-C4'-P energy: -24.055 tors. eta vs tors. theta energy: -33.778 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -389.702011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.702011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.819812 (E_RNA) where: Base-Base interactions energy: -257.562 where: short stacking energy: -111.693 Base-Backbone interact. energy: 0.123 local terms energy: -132.381783 where: bonds (distance) C4'-P energy: -27.070 bonds (distance) P-C4' energy: -24.283 flat angles C4'-P-C4' energy: -28.829 flat angles P-C4'-P energy: -19.790 tors. eta vs tors. theta energy: -32.410 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: 214 Temperature: 1.250000 Total energy: -289.080330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.080330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.194962 (E_RNA) where: Base-Base interactions energy: -186.038 where: short stacking energy: -85.477 Base-Backbone interact. energy: -0.460 local terms energy: -102.697512 where: bonds (distance) C4'-P energy: -21.550 bonds (distance) P-C4' energy: -24.747 flat angles C4'-P-C4' energy: -23.306 flat angles P-C4'-P energy: -21.209 tors. eta vs tors. theta energy: -11.886 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: 8 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -278.120878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.120878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.281800 (E_RNA) where: Base-Base interactions energy: -180.505 where: short stacking energy: -83.692 Base-Backbone interact. energy: -0.556 local terms energy: -97.221172 where: bonds (distance) C4'-P energy: -22.632 bonds (distance) P-C4' energy: -28.244 flat angles C4'-P-C4' energy: -17.120 flat angles P-C4'-P energy: -16.155 tors. eta vs tors. theta energy: -13.070 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -330.908700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.908700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.938012 (E_RNA) where: Base-Base interactions energy: -224.875 where: short stacking energy: -94.932 Base-Backbone interact. energy: -0.333 local terms energy: -105.730420 where: bonds (distance) C4'-P energy: -19.081 bonds (distance) P-C4' energy: -19.416 flat angles C4'-P-C4' energy: -23.596 flat angles P-C4'-P energy: -19.236 tors. eta vs tors. theta energy: -24.401 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: 1, replica: 4 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -501.719195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.719195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.719195 (E_RNA) where: Base-Base interactions energy: -342.897 where: short stacking energy: -152.203 Base-Backbone interact. energy: -0.040 local terms energy: -158.782427 where: bonds (distance) C4'-P energy: -28.675 bonds (distance) P-C4' energy: -28.212 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -23.908 tors. eta vs tors. theta energy: -46.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -490.795586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.795586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.888171 (E_RNA) where: Base-Base interactions energy: -335.807 where: short stacking energy: -156.568 Base-Backbone interact. energy: -0.161 local terms energy: -154.920254 where: bonds (distance) C4'-P energy: -30.149 bonds (distance) P-C4' energy: -24.735 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -44.949 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: 6 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -474.135769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.135769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.328738 (E_RNA) where: Base-Base interactions energy: -324.523 where: short stacking energy: -150.897 Base-Backbone interact. energy: -0.012 local terms energy: -149.793504 where: bonds (distance) C4'-P energy: -25.534 bonds (distance) P-C4' energy: -26.852 flat angles C4'-P-C4' energy: -32.200 flat angles P-C4'-P energy: -20.542 tors. eta vs tors. theta energy: -44.666 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: 3 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -471.973335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.973335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.218285 (E_RNA) where: Base-Base interactions energy: -319.788 where: short stacking energy: -146.188 Base-Backbone interact. energy: -1.199 local terms energy: -151.231319 where: bonds (distance) C4'-P energy: -29.338 bonds (distance) P-C4' energy: -26.251 flat angles C4'-P-C4' energy: -25.760 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: -46.823 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -456.029250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.029250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.149315 (E_RNA) where: Base-Base interactions energy: -319.218 where: short stacking energy: -141.798 Base-Backbone interact. energy: -0.002 local terms energy: -136.929931 where: bonds (distance) C4'-P energy: -25.591 bonds (distance) P-C4' energy: -21.606 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -17.768 tors. eta vs tors. theta energy: -42.794 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -411.017134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.017134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.210580 (E_RNA) where: Base-Base interactions energy: -274.055 where: short stacking energy: -136.330 Base-Backbone interact. energy: -0.346 local terms energy: -136.809484 where: bonds (distance) C4'-P energy: -23.185 bonds (distance) P-C4' energy: -26.656 flat angles C4'-P-C4' energy: -27.408 flat angles P-C4'-P energy: -21.988 tors. eta vs tors. theta energy: -37.572 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: 10 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -353.746366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.746366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.969442 (E_RNA) where: Base-Base interactions energy: -233.516 where: short stacking energy: -125.617 Base-Backbone interact. energy: -0.057 local terms energy: -120.396875 where: bonds (distance) C4'-P energy: -20.586 bonds (distance) P-C4' energy: -22.932 flat angles C4'-P-C4' energy: -25.724 flat angles P-C4'-P energy: -18.640 tors. eta vs tors. theta energy: -32.515 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: 8 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -279.332836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.332836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.577213 (E_RNA) where: Base-Base interactions energy: -180.090 where: short stacking energy: -75.039 Base-Backbone interact. energy: -0.882 local terms energy: -98.605441 where: bonds (distance) C4'-P energy: -22.518 bonds (distance) P-C4' energy: -21.180 flat angles C4'-P-C4' energy: -25.599 flat angles P-C4'-P energy: -18.855 tors. eta vs tors. theta energy: -10.453 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: 9 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -306.974173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.974173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.073956 (E_RNA) where: Base-Base interactions energy: -203.770 where: short stacking energy: -88.856 Base-Backbone interact. energy: -0.822 local terms energy: -102.481948 where: bonds (distance) C4'-P energy: -26.370 bonds (distance) P-C4' energy: -21.077 flat angles C4'-P-C4' energy: -20.854 flat angles P-C4'-P energy: -17.974 tors. eta vs tors. theta energy: -16.207 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: 5 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -342.716963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.716963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.784748 (E_RNA) where: Base-Base interactions energy: -220.755 where: short stacking energy: -94.250 Base-Backbone interact. energy: -0.614 local terms energy: -121.416288 where: bonds (distance) C4'-P energy: -28.518 bonds (distance) P-C4' energy: -24.558 flat angles C4'-P-C4' energy: -18.464 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -27.526 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: 4 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -493.819725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.819725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.819725 (E_RNA) where: Base-Base interactions energy: -341.607 where: short stacking energy: -152.011 Base-Backbone interact. energy: -0.402 local terms energy: -151.810131 where: bonds (distance) C4'-P energy: -27.978 bonds (distance) P-C4' energy: -28.344 flat angles C4'-P-C4' energy: -29.477 flat angles P-C4'-P energy: -19.610 tors. eta vs tors. theta energy: -46.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -473.394020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.394020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.435697 (E_RNA) where: Base-Base interactions energy: -328.509 where: short stacking energy: -151.851 Base-Backbone interact. energy: -0.163 local terms energy: -144.763538 where: bonds (distance) C4'-P energy: -17.584 bonds (distance) P-C4' energy: -27.141 flat angles C4'-P-C4' energy: -31.675 flat angles P-C4'-P energy: -21.870 tors. eta vs tors. theta energy: -46.494 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: 216 Temperature: 1.000000 Total energy: -474.024902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.024902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.133814 (E_RNA) where: Base-Base interactions energy: -323.563 where: short stacking energy: -149.816 Base-Backbone interact. energy: -0.527 local terms energy: -150.043644 where: bonds (distance) C4'-P energy: -25.294 bonds (distance) P-C4' energy: -29.078 flat angles C4'-P-C4' energy: -28.546 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -45.342 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: 6 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -469.340172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.340172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.439252 (E_RNA) where: Base-Base interactions energy: -323.522 where: short stacking energy: -148.770 Base-Backbone interact. energy: -0.008 local terms energy: -145.909616 where: bonds (distance) C4'-P energy: -24.282 bonds (distance) P-C4' energy: -28.862 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -18.481 tors. eta vs tors. theta energy: -43.420 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: 7 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -464.380981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.380981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.445382 (E_RNA) where: Base-Base interactions energy: -318.382 where: short stacking energy: -144.600 Base-Backbone interact. energy: -0.558 local terms energy: -145.505821 where: bonds (distance) C4'-P energy: -29.090 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -40.854 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: 1 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -427.986907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.986907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.067384 (E_RNA) where: Base-Base interactions energy: -292.311 where: short stacking energy: -134.475 Base-Backbone interact. energy: -0.238 local terms energy: -135.517829 where: bonds (distance) C4'-P energy: -26.411 bonds (distance) P-C4' energy: -23.625 flat angles C4'-P-C4' energy: -26.019 flat angles P-C4'-P energy: -18.940 tors. eta vs tors. theta energy: -40.524 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -338.859205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.859205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.926677 (E_RNA) where: Base-Base interactions energy: -218.634 where: short stacking energy: -101.571 Base-Backbone interact. energy: 1.672 local terms energy: -121.964774 where: bonds (distance) C4'-P energy: -22.113 bonds (distance) P-C4' energy: -28.133 flat angles C4'-P-C4' energy: -27.873 flat angles P-C4'-P energy: -14.817 tors. eta vs tors. theta energy: -29.030 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -286.276706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.276706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.392797 (E_RNA) where: Base-Base interactions energy: -168.167 where: short stacking energy: -70.829 Base-Backbone interact. energy: 0.186 local terms energy: -118.411550 where: bonds (distance) C4'-P energy: -29.321 bonds (distance) P-C4' energy: -26.812 flat angles C4'-P-C4' energy: -33.458 flat angles P-C4'-P energy: -14.028 tors. eta vs tors. theta energy: -14.792 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: 5 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -329.662452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.662452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.071636 (E_RNA) where: Base-Base interactions energy: -218.063 where: short stacking energy: -97.940 Base-Backbone interact. energy: -0.271 local terms energy: -111.738495 where: bonds (distance) C4'-P energy: -21.000 bonds (distance) P-C4' energy: -23.488 flat angles C4'-P-C4' energy: -21.894 flat angles P-C4'-P energy: -19.161 tors. eta vs tors. theta energy: -26.195 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: 10, replica: 9 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -330.229659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.229659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.421058 (E_RNA) where: Base-Base interactions energy: -220.768 where: short stacking energy: -103.861 Base-Backbone interact. energy: -0.474 local terms energy: -109.178890 where: bonds (distance) C4'-P energy: -22.416 bonds (distance) P-C4' energy: -21.605 flat angles C4'-P-C4' energy: -24.467 flat angles P-C4'-P energy: -17.181 tors. eta vs tors. theta energy: -23.510 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -492.232773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.232773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.356383 (E_RNA) where: Base-Base interactions energy: -335.817 where: short stacking energy: -153.253 Base-Backbone interact. energy: -0.506 local terms energy: -156.033451 where: bonds (distance) C4'-P energy: -27.496 bonds (distance) P-C4' energy: -26.374 flat angles C4'-P-C4' energy: -32.672 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: -45.439 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: 3 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -476.725725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.725725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.737231 (E_RNA) where: Base-Base interactions energy: -323.979 where: short stacking energy: -150.166 Base-Backbone interact. energy: -0.303 local terms energy: -152.455591 where: bonds (distance) C4'-P energy: -27.625 bonds (distance) P-C4' energy: -28.039 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -44.737 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -474.355733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.355733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.390665 (E_RNA) where: Base-Base interactions energy: -339.636 where: short stacking energy: -157.999 Base-Backbone interact. energy: -0.631 local terms energy: -134.123836 where: bonds (distance) C4'-P energy: -18.203 bonds (distance) P-C4' energy: -25.342 flat angles C4'-P-C4' energy: -26.159 flat angles P-C4'-P energy: -18.547 tors. eta vs tors. theta energy: -45.873 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -466.104849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.104849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.291476 (E_RNA) where: Base-Base interactions energy: -324.383 where: short stacking energy: -145.161 Base-Backbone interact. energy: -0.204 local terms energy: -141.703637 where: bonds (distance) C4'-P energy: -18.645 bonds (distance) P-C4' energy: -28.778 flat angles C4'-P-C4' energy: -30.030 flat angles P-C4'-P energy: -20.567 tors. eta vs tors. theta energy: -43.684 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -448.576930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.576930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.576930 (E_RNA) where: Base-Base interactions energy: -310.519 where: short stacking energy: -140.927 Base-Backbone interact. energy: -0.316 local terms energy: -137.741785 where: bonds (distance) C4'-P energy: -20.340 bonds (distance) P-C4' energy: -28.878 flat angles C4'-P-C4' energy: -28.570 flat angles P-C4'-P energy: -15.768 tors. eta vs tors. theta energy: -44.186 Dist. restrs. and SS energy: 0.000 (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: 217 Temperature: 1.150000 Total energy: -412.744878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.744878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.817515 (E_RNA) where: Base-Base interactions energy: -270.135 where: short stacking energy: -127.099 Base-Backbone interact. energy: -0.015 local terms energy: -142.667978 where: bonds (distance) C4'-P energy: -27.087 bonds (distance) P-C4' energy: -29.500 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -20.623 tors. eta vs tors. theta energy: -35.008 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: 10 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -346.955909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.955909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.098492 (E_RNA) where: Base-Base interactions energy: -236.172 where: short stacking energy: -125.258 Base-Backbone interact. energy: -0.283 local terms energy: -110.643863 where: bonds (distance) C4'-P energy: -24.660 bonds (distance) P-C4' energy: -23.324 flat angles C4'-P-C4' energy: -23.099 flat angles P-C4'-P energy: -13.475 tors. eta vs tors. theta energy: -26.086 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -334.391744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.391744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.520831 (E_RNA) where: Base-Base interactions energy: -228.115 where: short stacking energy: -106.352 Base-Backbone interact. energy: 0.231 local terms energy: -106.636741 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -22.397 flat angles C4'-P-C4' energy: -18.762 flat angles P-C4'-P energy: -17.479 tors. eta vs tors. theta energy: -21.834 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: 8 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -287.168735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.168735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.633294 (E_RNA) where: Base-Base interactions energy: -187.293 where: short stacking energy: -81.148 Base-Backbone interact. energy: -0.446 local terms energy: -99.893484 where: bonds (distance) C4'-P energy: -24.399 bonds (distance) P-C4' energy: -25.679 flat angles C4'-P-C4' energy: -17.530 flat angles P-C4'-P energy: -16.787 tors. eta vs tors. theta energy: -15.498 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: 217 Temperature: 1.350000 Total energy: -303.973380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.973380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.413417 (E_RNA) where: Base-Base interactions energy: -201.664 where: short stacking energy: -95.032 Base-Backbone interact. energy: 1.085 local terms energy: -103.833952 where: bonds (distance) C4'-P energy: -17.832 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -17.122 flat angles P-C4'-P energy: -18.849 tors. eta vs tors. theta energy: -22.852 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: 1, replica: 4 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -487.838049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.838049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.873031 (E_RNA) where: Base-Base interactions energy: -332.904 where: short stacking energy: -157.698 Base-Backbone interact. energy: -0.077 local terms energy: -154.892391 where: bonds (distance) C4'-P energy: -25.504 bonds (distance) P-C4' energy: -29.152 flat angles C4'-P-C4' energy: -32.313 flat angles P-C4'-P energy: -20.764 tors. eta vs tors. theta energy: -47.160 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: 218 Temperature: 0.950000 Total energy: -478.149875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.149875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.293696 (E_RNA) where: Base-Base interactions energy: -332.702 where: short stacking energy: -151.767 Base-Backbone interact. energy: 0.455 local terms energy: -146.046143 where: bonds (distance) C4'-P energy: -27.379 bonds (distance) P-C4' energy: -28.217 flat angles C4'-P-C4' energy: -29.794 flat angles P-C4'-P energy: -15.383 tors. eta vs tors. theta energy: -45.273 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: 2 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -479.403279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.403279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.540916 (E_RNA) where: Base-Base interactions energy: -334.084 where: short stacking energy: -151.887 Base-Backbone interact. energy: -0.971 local terms energy: -144.485427 where: bonds (distance) C4'-P energy: -28.788 bonds (distance) P-C4' energy: -25.429 flat angles C4'-P-C4' energy: -27.745 flat angles P-C4'-P energy: -17.832 tors. eta vs tors. theta energy: -44.691 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: 218 Temperature: 1.050000 Total energy: -466.556355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.556355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.602274 (E_RNA) where: Base-Base interactions energy: -319.791 where: short stacking energy: -151.029 Base-Backbone interact. energy: -0.066 local terms energy: -146.744766 where: bonds (distance) C4'-P energy: -27.223 bonds (distance) P-C4' energy: -28.540 flat angles C4'-P-C4' energy: -27.885 flat angles P-C4'-P energy: -18.371 tors. eta vs tors. theta energy: -44.726 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: 1 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -406.761849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.761849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.862563 (E_RNA) where: Base-Base interactions energy: -276.682 where: short stacking energy: -117.363 Base-Backbone interact. energy: -0.412 local terms energy: -129.768059 where: bonds (distance) C4'-P energy: -25.437 bonds (distance) P-C4' energy: -21.574 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -22.231 tors. eta vs tors. theta energy: -30.784 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: 218 Temperature: 1.150000 Total energy: -444.722284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.722284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.885971 (E_RNA) where: Base-Base interactions energy: -317.289 where: short stacking energy: -148.731 Base-Backbone interact. energy: -0.104 local terms energy: -127.492729 where: bonds (distance) C4'-P energy: -26.674 bonds (distance) P-C4' energy: -19.693 flat angles C4'-P-C4' energy: -26.821 flat angles P-C4'-P energy: -11.227 tors. eta vs tors. theta energy: -43.077 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: 10 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -369.842964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.842964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.938374 (E_RNA) where: Base-Base interactions energy: -251.261 where: short stacking energy: -116.010 Base-Backbone interact. energy: -0.146 local terms energy: -118.530974 where: bonds (distance) C4'-P energy: -19.936 bonds (distance) P-C4' energy: -25.227 flat angles C4'-P-C4' energy: -25.083 flat angles P-C4'-P energy: -16.028 tors. eta vs tors. theta energy: -32.257 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -325.333793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.333793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.333949 (E_RNA) where: Base-Base interactions energy: -219.046 where: short stacking energy: -112.355 Base-Backbone interact. energy: -0.171 local terms energy: -106.116989 where: bonds (distance) C4'-P energy: -21.262 bonds (distance) P-C4' energy: -25.019 flat angles C4'-P-C4' energy: -19.137 flat angles P-C4'-P energy: -13.635 tors. eta vs tors. theta energy: -27.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -309.086736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.086736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.343001 (E_RNA) where: Base-Base interactions energy: -200.725 where: short stacking energy: -86.154 Base-Backbone interact. energy: -0.611 local terms energy: -108.007211 where: bonds (distance) C4'-P energy: -18.238 bonds (distance) P-C4' energy: -25.398 flat angles C4'-P-C4' energy: -27.951 flat angles P-C4'-P energy: -15.800 tors. eta vs tors. theta energy: -20.620 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: 8 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -286.291359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.291359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.575466 (E_RNA) where: Base-Base interactions energy: -191.416 where: short stacking energy: -88.400 Base-Backbone interact. energy: -0.498 local terms energy: -94.661586 where: bonds (distance) C4'-P energy: -17.977 bonds (distance) P-C4' energy: -20.814 flat angles C4'-P-C4' energy: -21.883 flat angles P-C4'-P energy: -15.176 tors. eta vs tors. theta energy: -18.810 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -499.574555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.574555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.604660 (E_RNA) where: Base-Base interactions energy: -342.738 where: short stacking energy: -154.163 Base-Backbone interact. energy: -0.196 local terms energy: -156.671250 where: bonds (distance) C4'-P energy: -28.752 bonds (distance) P-C4' energy: -24.242 flat angles C4'-P-C4' energy: -32.752 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -48.180 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -475.030758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.030758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.111828 (E_RNA) where: Base-Base interactions energy: -331.821 where: short stacking energy: -149.931 Base-Backbone interact. energy: 0.319 local terms energy: -143.609546 where: bonds (distance) C4'-P energy: -22.552 bonds (distance) P-C4' energy: -28.018 flat angles C4'-P-C4' energy: -32.593 flat angles P-C4'-P energy: -15.505 tors. eta vs tors. theta energy: -44.942 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -471.788816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.788816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.936120 (E_RNA) where: Base-Base interactions energy: -328.872 where: short stacking energy: -148.207 Base-Backbone interact. energy: -0.154 local terms energy: -142.910551 where: bonds (distance) C4'-P energy: -25.247 bonds (distance) P-C4' energy: -23.705 flat angles C4'-P-C4' energy: -30.435 flat angles P-C4'-P energy: -18.742 tors. eta vs tors. theta energy: -44.782 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: 6 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -465.363369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.363369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.590058 (E_RNA) where: Base-Base interactions energy: -312.182 where: short stacking energy: -139.327 Base-Backbone interact. energy: -0.106 local terms energy: -153.302070 where: bonds (distance) C4'-P energy: -28.638 bonds (distance) P-C4' energy: -31.943 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -19.314 tors. eta vs tors. theta energy: -41.930 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -415.442616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.442616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.442616 (E_RNA) where: Base-Base interactions energy: -272.835 where: short stacking energy: -125.023 Base-Backbone interact. energy: -0.006 local terms energy: -142.601066 where: bonds (distance) C4'-P energy: -27.869 bonds (distance) P-C4' energy: -24.549 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -22.547 tors. eta vs tors. theta energy: -39.002 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: 6, replica: 10 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -392.032070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.032070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.101126 (E_RNA) where: Base-Base interactions energy: -264.560 where: short stacking energy: -118.498 Base-Backbone interact. energy: -0.608 local terms energy: -126.933795 where: bonds (distance) C4'-P energy: -26.502 bonds (distance) P-C4' energy: -24.728 flat angles C4'-P-C4' energy: -26.283 flat angles P-C4'-P energy: -17.916 tors. eta vs tors. theta energy: -31.504 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: 7 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -407.684287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.684287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.798655 (E_RNA) where: Base-Base interactions energy: -276.880 where: short stacking energy: -122.385 Base-Backbone interact. energy: 0.548 local terms energy: -131.465858 where: bonds (distance) C4'-P energy: -21.455 bonds (distance) P-C4' energy: -25.947 flat angles C4'-P-C4' energy: -27.850 flat angles P-C4'-P energy: -22.027 tors. eta vs tors. theta energy: -34.187 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: 9 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -321.348584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.348584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.577267 (E_RNA) where: Base-Base interactions energy: -199.182 where: short stacking energy: -97.022 Base-Backbone interact. energy: 1.143 local terms energy: -123.538640 where: bonds (distance) C4'-P energy: -25.371 bonds (distance) P-C4' energy: -23.900 flat angles C4'-P-C4' energy: -28.717 flat angles P-C4'-P energy: -15.612 tors. eta vs tors. theta energy: -29.938 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -290.125658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.125658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.202712 (E_RNA) where: Base-Base interactions energy: -197.665 where: short stacking energy: -91.033 Base-Backbone interact. energy: -1.428 local terms energy: -91.109666 where: bonds (distance) C4'-P energy: -23.610 bonds (distance) P-C4' energy: -20.913 flat angles C4'-P-C4' energy: -21.947 flat angles P-C4'-P energy: -7.198 tors. eta vs tors. theta energy: -17.442 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: 8 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -279.462488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.462488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.503346 (E_RNA) where: Base-Base interactions energy: -169.353 where: short stacking energy: -82.599 Base-Backbone interact. energy: -0.546 local terms energy: -109.604821 where: bonds (distance) C4'-P energy: -23.956 bonds (distance) P-C4' energy: -27.364 flat angles C4'-P-C4' energy: -23.669 flat angles P-C4'-P energy: -16.425 tors. eta vs tors. theta energy: -18.191 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: 220 Temperature: 0.900000 Total energy: -498.954287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.954287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.026622 (E_RNA) where: Base-Base interactions energy: -344.877 where: short stacking energy: -162.528 Base-Backbone interact. energy: -0.038 local terms energy: -154.111409 where: bonds (distance) C4'-P energy: -30.361 bonds (distance) P-C4' energy: -25.516 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -19.642 tors. eta vs tors. theta energy: -47.698 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: 4 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -475.610858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.610858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.710552 (E_RNA) where: Base-Base interactions energy: -321.206 where: short stacking energy: -142.856 Base-Backbone interact. energy: -0.183 local terms energy: -154.320670 where: bonds (distance) C4'-P energy: -29.817 bonds (distance) P-C4' energy: -31.507 flat angles C4'-P-C4' energy: -30.275 flat angles P-C4'-P energy: -20.348 tors. eta vs tors. theta energy: -42.374 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -476.313240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.313240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.408341 (E_RNA) where: Base-Base interactions energy: -326.965 where: short stacking energy: -143.509 Base-Backbone interact. energy: -0.001 local terms energy: -149.442729 where: bonds (distance) C4'-P energy: -23.316 bonds (distance) P-C4' energy: -32.677 flat angles C4'-P-C4' energy: -27.487 flat angles P-C4'-P energy: -20.389 tors. eta vs tors. theta energy: -45.575 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: 220 Temperature: 1.050000 Total energy: -473.978685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.978685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.142228 (E_RNA) where: Base-Base interactions energy: -322.838 where: short stacking energy: -152.489 Base-Backbone interact. energy: -0.015 local terms energy: -151.289933 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -29.653 flat angles C4'-P-C4' energy: -31.957 flat angles P-C4'-P energy: -18.479 tors. eta vs tors. theta energy: -45.376 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: 1 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -420.775815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.775815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.926138 (E_RNA) where: Base-Base interactions energy: -294.253 where: short stacking energy: -129.267 Base-Backbone interact. energy: -0.671 local terms energy: -126.002564 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -24.905 flat angles C4'-P-C4' energy: -21.509 flat angles P-C4'-P energy: -23.285 tors. eta vs tors. theta energy: -31.265 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -400.426015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.426015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.459714 (E_RNA) where: Base-Base interactions energy: -266.710 where: short stacking energy: -126.085 Base-Backbone interact. energy: -0.216 local terms energy: -133.533528 where: bonds (distance) C4'-P energy: -27.596 bonds (distance) P-C4' energy: -29.575 flat angles C4'-P-C4' energy: -27.655 flat angles P-C4'-P energy: -15.620 tors. eta vs tors. theta energy: -33.089 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -411.828092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.828092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.162909 (E_RNA) where: Base-Base interactions energy: -281.944 where: short stacking energy: -128.583 Base-Backbone interact. energy: -0.791 local terms energy: -129.427866 where: bonds (distance) C4'-P energy: -22.315 bonds (distance) P-C4' energy: -18.503 flat angles C4'-P-C4' energy: -29.384 flat angles P-C4'-P energy: -24.223 tors. eta vs tors. theta energy: -35.003 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: 8, replica: 9 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -352.458260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.458260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.499188 (E_RNA) where: Base-Base interactions energy: -229.081 where: short stacking energy: -104.840 Base-Backbone interact. energy: -0.003 local terms energy: -123.414874 where: bonds (distance) C4'-P energy: -23.789 bonds (distance) P-C4' energy: -25.156 flat angles C4'-P-C4' energy: -26.546 flat angles P-C4'-P energy: -17.423 tors. eta vs tors. theta energy: -30.501 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -283.016370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.016370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.421637 (E_RNA) where: Base-Base interactions energy: -172.866 where: short stacking energy: -81.915 Base-Backbone interact. energy: -0.516 local terms energy: -110.039507 where: bonds (distance) C4'-P energy: -24.354 bonds (distance) P-C4' energy: -25.588 flat angles C4'-P-C4' energy: -27.326 flat angles P-C4'-P energy: -15.209 tors. eta vs tors. theta energy: -17.562 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -299.093879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.093879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.261016 (E_RNA) where: Base-Base interactions energy: -197.300 where: short stacking energy: -82.428 Base-Backbone interact. energy: -0.065 local terms energy: -101.895639 where: bonds (distance) C4'-P energy: -27.990 bonds (distance) P-C4' energy: -23.664 flat angles C4'-P-C4' energy: -18.928 flat angles P-C4'-P energy: -14.060 tors. eta vs tors. theta energy: -17.254 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -496.689099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.689099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.689099 (E_RNA) where: Base-Base interactions energy: -346.005 where: short stacking energy: -156.255 Base-Backbone interact. energy: 0.369 local terms energy: -151.052700 where: bonds (distance) C4'-P energy: -25.988 bonds (distance) P-C4' energy: -26.320 flat angles C4'-P-C4' energy: -31.067 flat angles P-C4'-P energy: -22.082 tors. eta vs tors. theta energy: -45.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -481.069469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.069469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.089207 (E_RNA) where: Base-Base interactions energy: -327.103 where: short stacking energy: -142.739 Base-Backbone interact. energy: -1.339 local terms energy: -152.647723 where: bonds (distance) C4'-P energy: -30.455 bonds (distance) P-C4' energy: -28.828 flat angles C4'-P-C4' energy: -25.360 flat angles P-C4'-P energy: -22.622 tors. eta vs tors. theta energy: -45.382 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: 4 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -480.471760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.471760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.610038 (E_RNA) where: Base-Base interactions energy: -322.821 where: short stacking energy: -152.339 Base-Backbone interact. energy: -0.056 local terms energy: -157.733276 where: bonds (distance) C4'-P energy: -32.334 bonds (distance) P-C4' energy: -26.614 flat angles C4'-P-C4' energy: -32.047 flat angles P-C4'-P energy: -18.032 tors. eta vs tors. theta energy: -48.707 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: 221 Temperature: 1.050000 Total energy: -457.928237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.928237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.190522 (E_RNA) where: Base-Base interactions energy: -315.346 where: short stacking energy: -138.882 Base-Backbone interact. energy: -0.547 local terms energy: -142.297251 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -26.681 flat angles C4'-P-C4' energy: -31.632 flat angles P-C4'-P energy: -16.106 tors. eta vs tors. theta energy: -44.270 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -421.816583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.816583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.891075 (E_RNA) where: Base-Base interactions energy: -289.718 where: short stacking energy: -135.760 Base-Backbone interact. energy: -0.010 local terms energy: -132.163008 where: bonds (distance) C4'-P energy: -25.679 bonds (distance) P-C4' energy: -25.803 flat angles C4'-P-C4' energy: -28.101 flat angles P-C4'-P energy: -14.174 tors. eta vs tors. theta energy: -38.406 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: 7 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -444.285922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.285922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.426316 (E_RNA) where: Base-Base interactions energy: -311.317 where: short stacking energy: -134.606 Base-Backbone interact. energy: -0.017 local terms energy: -133.092826 where: bonds (distance) C4'-P energy: -24.285 bonds (distance) P-C4' energy: -22.377 flat angles C4'-P-C4' energy: -27.188 flat angles P-C4'-P energy: -17.599 tors. eta vs tors. theta energy: -41.644 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -360.016134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.016134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.132657 (E_RNA) where: Base-Base interactions energy: -232.271 where: short stacking energy: -106.663 Base-Backbone interact. energy: 0.268 local terms energy: -128.129336 where: bonds (distance) C4'-P energy: -21.836 bonds (distance) P-C4' energy: -31.009 flat angles C4'-P-C4' energy: -30.769 flat angles P-C4'-P energy: -20.314 tors. eta vs tors. theta energy: -24.200 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: 8 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -311.674506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.674506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.724376 (E_RNA) where: Base-Base interactions energy: -214.312 where: short stacking energy: -104.033 Base-Backbone interact. energy: -0.278 local terms energy: -97.134084 where: bonds (distance) C4'-P energy: -22.708 bonds (distance) P-C4' energy: -15.990 flat angles C4'-P-C4' energy: -21.986 flat angles P-C4'-P energy: -12.785 tors. eta vs tors. theta energy: -23.664 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -296.145883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.145883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.145883 (E_RNA) where: Base-Base interactions energy: -193.686 where: short stacking energy: -92.854 Base-Backbone interact. energy: 0.703 local terms energy: -103.163186 where: bonds (distance) C4'-P energy: -19.508 bonds (distance) P-C4' energy: -24.958 flat angles C4'-P-C4' energy: -23.132 flat angles P-C4'-P energy: -13.646 tors. eta vs tors. theta energy: -21.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -280.171724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.171724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.402255 (E_RNA) where: Base-Base interactions energy: -184.023 where: short stacking energy: -79.591 Base-Backbone interact. energy: -0.664 local terms energy: -95.714970 where: bonds (distance) C4'-P energy: -11.913 bonds (distance) P-C4' energy: -28.414 flat angles C4'-P-C4' energy: -19.727 flat angles P-C4'-P energy: -15.150 tors. eta vs tors. theta energy: -20.511 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: 3 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -485.942636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.942636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.052661 (E_RNA) where: Base-Base interactions energy: -339.099 where: short stacking energy: -152.595 Base-Backbone interact. energy: -0.133 local terms energy: -146.820688 where: bonds (distance) C4'-P energy: -27.120 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -16.835 tors. eta vs tors. theta energy: -43.755 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: 2 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -479.061774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.061774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.191735 (E_RNA) where: Base-Base interactions energy: -327.108 where: short stacking energy: -144.424 Base-Backbone interact. energy: -0.048 local terms energy: -152.036327 where: bonds (distance) C4'-P energy: -27.537 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -31.299 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -43.634 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: 4 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -487.279752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.279752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.394224 (E_RNA) where: Base-Base interactions energy: -325.226 where: short stacking energy: -158.133 Base-Backbone interact. energy: -0.061 local terms energy: -162.107518 where: bonds (distance) C4'-P energy: -27.226 bonds (distance) P-C4' energy: -29.825 flat angles C4'-P-C4' energy: -33.927 flat angles P-C4'-P energy: -24.395 tors. eta vs tors. theta energy: -46.734 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: 222 Temperature: 1.050000 Total energy: -457.857705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.857705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.018342 (E_RNA) where: Base-Base interactions energy: -317.593 where: short stacking energy: -153.987 Base-Backbone interact. energy: -0.004 local terms energy: -140.421023 where: bonds (distance) C4'-P energy: -22.930 bonds (distance) P-C4' energy: -25.742 flat angles C4'-P-C4' energy: -29.666 flat angles P-C4'-P energy: -17.014 tors. eta vs tors. theta energy: -45.069 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -461.535472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.535472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.799072 (E_RNA) where: Base-Base interactions energy: -315.574 where: short stacking energy: -148.821 Base-Backbone interact. energy: -0.661 local terms energy: -145.564158 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -26.461 flat angles C4'-P-C4' energy: -31.264 flat angles P-C4'-P energy: -18.885 tors. eta vs tors. theta energy: -46.690 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -430.802848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.802848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.802848 (E_RNA) where: Base-Base interactions energy: -291.525 where: short stacking energy: -127.223 Base-Backbone interact. energy: -0.127 local terms energy: -139.150605 where: bonds (distance) C4'-P energy: -27.293 bonds (distance) P-C4' energy: -25.328 flat angles C4'-P-C4' energy: -31.285 flat angles P-C4'-P energy: -17.249 tors. eta vs tors. theta energy: -37.996 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: 7, replica: 10 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -345.634906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.634906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.773265 (E_RNA) where: Base-Base interactions energy: -224.024 where: short stacking energy: -96.908 Base-Backbone interact. energy: -1.423 local terms energy: -120.326211 where: bonds (distance) C4'-P energy: -21.584 bonds (distance) P-C4' energy: -24.614 flat angles C4'-P-C4' energy: -29.923 flat angles P-C4'-P energy: -16.951 tors. eta vs tors. theta energy: -27.254 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: 8 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -283.177034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.177034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.438010 (E_RNA) where: Base-Base interactions energy: -186.680 where: short stacking energy: -88.037 Base-Backbone interact. energy: -0.554 local terms energy: -96.203944 where: bonds (distance) C4'-P energy: -26.860 bonds (distance) P-C4' energy: -20.760 flat angles C4'-P-C4' energy: -18.956 flat angles P-C4'-P energy: -17.329 tors. eta vs tors. theta energy: -12.299 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -283.121842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.121842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.463006 (E_RNA) where: Base-Base interactions energy: -183.678 where: short stacking energy: -87.663 Base-Backbone interact. energy: -0.422 local terms energy: -99.363248 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -16.954 flat angles C4'-P-C4' energy: -21.134 flat angles P-C4'-P energy: -15.649 tors. eta vs tors. theta energy: -21.313 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -278.727426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.727426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.257844 (E_RNA) where: Base-Base interactions energy: -185.230 where: short stacking energy: -93.615 Base-Backbone interact. energy: -0.295 local terms energy: -93.733368 where: bonds (distance) C4'-P energy: -14.563 bonds (distance) P-C4' energy: -20.172 flat angles C4'-P-C4' energy: -23.563 flat angles P-C4'-P energy: -17.800 tors. eta vs tors. theta energy: -17.635 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -493.026439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.026439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.094314 (E_RNA) where: Base-Base interactions energy: -341.523 where: short stacking energy: -153.805 Base-Backbone interact. energy: -0.004 local terms energy: -151.567268 where: bonds (distance) C4'-P energy: -28.573 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -32.660 flat angles P-C4'-P energy: -18.538 tors. eta vs tors. theta energy: -44.937 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: 223 Temperature: 0.950000 Total energy: -493.228837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.228837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.313404 (E_RNA) where: Base-Base interactions energy: -341.438 where: short stacking energy: -158.198 Base-Backbone interact. energy: 0.535 local terms energy: -152.410811 where: bonds (distance) C4'-P energy: -25.042 bonds (distance) P-C4' energy: -29.367 flat angles C4'-P-C4' energy: -33.306 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -41.821 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: 4 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -473.368937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.368937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.489957 (E_RNA) where: Base-Base interactions energy: -329.715 where: short stacking energy: -151.300 Base-Backbone interact. energy: -0.284 local terms energy: -143.490937 where: bonds (distance) C4'-P energy: -25.584 bonds (distance) P-C4' energy: -24.154 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -43.836 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: 6 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -461.156029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.156029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.262815 (E_RNA) where: Base-Base interactions energy: -321.952 where: short stacking energy: -139.266 Base-Backbone interact. energy: -0.106 local terms energy: -139.204857 where: bonds (distance) C4'-P energy: -28.162 bonds (distance) P-C4' energy: -21.969 flat angles C4'-P-C4' energy: -25.572 flat angles P-C4'-P energy: -19.991 tors. eta vs tors. theta energy: -43.512 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: 223 Temperature: 1.100000 Total energy: -440.297791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.297791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.299841 (E_RNA) where: Base-Base interactions energy: -296.647 where: short stacking energy: -129.892 Base-Backbone interact. energy: -0.066 local terms energy: -143.586874 where: bonds (distance) C4'-P energy: -27.992 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -26.936 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -39.366 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: 1 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -438.126283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.126283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.141543 (E_RNA) where: Base-Base interactions energy: -311.371 where: short stacking energy: -142.247 Base-Backbone interact. energy: -0.519 local terms energy: -126.252236 where: bonds (distance) C4'-P energy: -19.841 bonds (distance) P-C4' energy: -26.650 flat angles C4'-P-C4' energy: -24.641 flat angles P-C4'-P energy: -15.926 tors. eta vs tors. theta energy: -39.194 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: 10 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -382.078558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.078558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.078892 (E_RNA) where: Base-Base interactions energy: -252.618 where: short stacking energy: -130.719 Base-Backbone interact. energy: -0.309 local terms energy: -129.152450 where: bonds (distance) C4'-P energy: -23.975 bonds (distance) P-C4' energy: -20.952 flat angles C4'-P-C4' energy: -30.556 flat angles P-C4'-P energy: -19.372 tors. eta vs tors. theta energy: -34.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -297.361226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.361226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.368650 (E_RNA) where: Base-Base interactions energy: -196.010 where: short stacking energy: -87.996 Base-Backbone interact. energy: -0.232 local terms energy: -101.126501 where: bonds (distance) C4'-P energy: -22.027 bonds (distance) P-C4' energy: -26.927 flat angles C4'-P-C4' energy: -21.484 flat angles P-C4'-P energy: -11.610 tors. eta vs tors. theta energy: -19.078 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: 8 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -288.760253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.760253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.976299 (E_RNA) where: Base-Base interactions energy: -189.242 where: short stacking energy: -84.714 Base-Backbone interact. energy: -0.930 local terms energy: -98.804217 where: bonds (distance) C4'-P energy: -16.641 bonds (distance) P-C4' energy: -27.752 flat angles C4'-P-C4' energy: -23.933 flat angles P-C4'-P energy: -14.439 tors. eta vs tors. theta energy: -16.039 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: 10, replica: 5 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -306.204751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.204751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.286230 (E_RNA) where: Base-Base interactions energy: -208.054 where: short stacking energy: -95.932 Base-Backbone interact. energy: -0.035 local terms energy: -98.197826 where: bonds (distance) C4'-P energy: -20.622 bonds (distance) P-C4' energy: -16.266 flat angles C4'-P-C4' energy: -20.461 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -21.287 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: 224 Temperature: 0.900000 Total energy: -483.380165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.380165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.406083 (E_RNA) where: Base-Base interactions energy: -334.605 where: short stacking energy: -153.709 Base-Backbone interact. energy: -0.006 local terms energy: -148.795278 where: bonds (distance) C4'-P energy: -26.741 bonds (distance) P-C4' energy: -29.643 flat angles C4'-P-C4' energy: -29.270 flat angles P-C4'-P energy: -17.965 tors. eta vs tors. theta energy: -45.177 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -481.575216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.575216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.581309 (E_RNA) where: Base-Base interactions energy: -323.280 where: short stacking energy: -153.038 Base-Backbone interact. energy: -0.771 local terms energy: -157.529838 where: bonds (distance) C4'-P energy: -24.803 bonds (distance) P-C4' energy: -27.994 flat angles C4'-P-C4' energy: -33.450 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -47.891 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: 4 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -484.029380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.029380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.107584 (E_RNA) where: Base-Base interactions energy: -333.066 where: short stacking energy: -148.712 Base-Backbone interact. energy: -0.001 local terms energy: -151.040724 where: bonds (distance) C4'-P energy: -27.859 bonds (distance) P-C4' energy: -24.820 flat angles C4'-P-C4' energy: -31.966 flat angles P-C4'-P energy: -21.862 tors. eta vs tors. theta energy: -44.535 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -466.714648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.714648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.720478 (E_RNA) where: Base-Base interactions energy: -321.805 where: short stacking energy: -151.927 Base-Backbone interact. energy: -0.084 local terms energy: -144.831535 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -23.488 flat angles C4'-P-C4' energy: -29.193 flat angles P-C4'-P energy: -18.963 tors. eta vs tors. theta energy: -48.009 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: 1 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -442.569298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.569298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.587157 (E_RNA) where: Base-Base interactions energy: -310.498 where: short stacking energy: -140.482 Base-Backbone interact. energy: -0.774 local terms energy: -131.315076 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -21.308 flat angles C4'-P-C4' energy: -26.888 flat angles P-C4'-P energy: -18.753 tors. eta vs tors. theta energy: -41.481 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: 7 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -401.146438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.146438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.146438 (E_RNA) where: Base-Base interactions energy: -273.441 where: short stacking energy: -115.766 Base-Backbone interact. energy: -0.447 local terms energy: -127.258308 where: bonds (distance) C4'-P energy: -20.917 bonds (distance) P-C4' energy: -21.958 flat angles C4'-P-C4' energy: -30.456 flat angles P-C4'-P energy: -20.239 tors. eta vs tors. theta energy: -33.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -436.956572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.956572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.024113 (E_RNA) where: Base-Base interactions energy: -295.152 where: short stacking energy: -135.524 Base-Backbone interact. energy: -0.236 local terms energy: -141.636406 where: bonds (distance) C4'-P energy: -30.187 bonds (distance) P-C4' energy: -25.378 flat angles C4'-P-C4' energy: -25.193 flat angles P-C4'-P energy: -19.948 tors. eta vs tors. theta energy: -40.931 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: 9 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -278.767062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.767062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.059933 (E_RNA) where: Base-Base interactions energy: -170.817 where: short stacking energy: -74.645 Base-Backbone interact. energy: -0.048 local terms energy: -108.194476 where: bonds (distance) C4'-P energy: -20.441 bonds (distance) P-C4' energy: -29.060 flat angles C4'-P-C4' energy: -27.113 flat angles P-C4'-P energy: -16.251 tors. eta vs tors. theta energy: -15.330 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: 5 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -298.852437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.852437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.136147 (E_RNA) where: Base-Base interactions energy: -192.264 where: short stacking energy: -90.800 Base-Backbone interact. energy: -0.344 local terms energy: -106.528125 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -21.180 flat angles C4'-P-C4' energy: -27.911 flat angles P-C4'-P energy: -15.541 tors. eta vs tors. theta energy: -18.742 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -302.023819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.023819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.242011 (E_RNA) where: Base-Base interactions energy: -194.427 where: short stacking energy: -84.575 Base-Backbone interact. energy: 0.485 local terms energy: -108.299788 where: bonds (distance) C4'-P energy: -20.776 bonds (distance) P-C4' energy: -21.083 flat angles C4'-P-C4' energy: -30.055 flat angles P-C4'-P energy: -20.404 tors. eta vs tors. theta energy: -15.982 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -488.667844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.667844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.752054 (E_RNA) where: Base-Base interactions energy: -331.086 where: short stacking energy: -157.781 Base-Backbone interact. energy: 0.932 local terms energy: -158.597686 where: bonds (distance) C4'-P energy: -29.899 bonds (distance) P-C4' energy: -30.832 flat angles C4'-P-C4' energy: -32.732 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -44.678 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: 225 Temperature: 0.950000 Total energy: -486.035037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.035037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.044358 (E_RNA) where: Base-Base interactions energy: -337.004 where: short stacking energy: -166.244 Base-Backbone interact. energy: -0.135 local terms energy: -148.905293 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -23.571 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -24.567 tors. eta vs tors. theta energy: -46.584 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: 3, replica: 2 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -477.694557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.694557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.737858 (E_RNA) where: Base-Base interactions energy: -325.508 where: short stacking energy: -149.215 Base-Backbone interact. energy: -0.008 local terms energy: -152.221701 where: bonds (distance) C4'-P energy: -26.270 bonds (distance) P-C4' energy: -23.560 flat angles C4'-P-C4' energy: -31.940 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -47.550 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: 225 Temperature: 1.050000 Total energy: -451.954026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.954026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.134553 (E_RNA) where: Base-Base interactions energy: -299.736 where: short stacking energy: -139.519 Base-Backbone interact. energy: 0.034 local terms energy: -152.432915 where: bonds (distance) C4'-P energy: -27.786 bonds (distance) P-C4' energy: -28.153 flat angles C4'-P-C4' energy: -30.813 flat angles P-C4'-P energy: -22.509 tors. eta vs tors. theta energy: -43.172 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -419.664829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.664829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.829742 (E_RNA) where: Base-Base interactions energy: -285.896 where: short stacking energy: -128.386 Base-Backbone interact. energy: -0.041 local terms energy: -133.892360 where: bonds (distance) C4'-P energy: -22.895 bonds (distance) P-C4' energy: -26.528 flat angles C4'-P-C4' energy: -22.245 flat angles P-C4'-P energy: -22.170 tors. eta vs tors. theta energy: -40.055 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: 7 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -402.234068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.234068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.241983 (E_RNA) where: Base-Base interactions energy: -267.491 where: short stacking energy: -117.549 Base-Backbone interact. energy: 0.384 local terms energy: -135.135029 where: bonds (distance) C4'-P energy: -22.954 bonds (distance) P-C4' energy: -29.124 flat angles C4'-P-C4' energy: -28.500 flat angles P-C4'-P energy: -20.406 tors. eta vs tors. theta energy: -34.150 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: 10 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -412.791761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.791761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.806899 (E_RNA) where: Base-Base interactions energy: -287.433 where: short stacking energy: -136.293 Base-Backbone interact. energy: -0.108 local terms energy: -125.266151 where: bonds (distance) C4'-P energy: -21.480 bonds (distance) P-C4' energy: -22.061 flat angles C4'-P-C4' energy: -28.029 flat angles P-C4'-P energy: -17.725 tors. eta vs tors. theta energy: -35.972 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -295.994748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.994748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.151070 (E_RNA) where: Base-Base interactions energy: -181.503 where: short stacking energy: -91.401 Base-Backbone interact. energy: -0.261 local terms energy: -114.387558 where: bonds (distance) C4'-P energy: -25.160 bonds (distance) P-C4' energy: -29.276 flat angles C4'-P-C4' energy: -24.365 flat angles P-C4'-P energy: -14.384 tors. eta vs tors. theta energy: -21.202 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: 5 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -295.148526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.148526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.298687 (E_RNA) where: Base-Base interactions energy: -190.591 where: short stacking energy: -84.622 Base-Backbone interact. energy: -2.370 local terms energy: -102.337688 where: bonds (distance) C4'-P energy: -20.585 bonds (distance) P-C4' energy: -25.918 flat angles C4'-P-C4' energy: -21.696 flat angles P-C4'-P energy: -14.639 tors. eta vs tors. theta energy: -19.499 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: 225 Temperature: 1.350000 Total energy: -314.953251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.953251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.968024 (E_RNA) where: Base-Base interactions energy: -211.345 where: short stacking energy: -98.449 Base-Backbone interact. energy: -0.559 local terms energy: -103.064344 where: bonds (distance) C4'-P energy: -21.894 bonds (distance) P-C4' energy: -21.499 flat angles C4'-P-C4' energy: -25.948 flat angles P-C4'-P energy: -13.154 tors. eta vs tors. theta energy: -20.569 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -486.883535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.883535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.969452 (E_RNA) where: Base-Base interactions energy: -334.639 where: short stacking energy: -157.465 Base-Backbone interact. energy: -0.219 local terms energy: -152.111847 where: bonds (distance) C4'-P energy: -24.217 bonds (distance) P-C4' energy: -27.343 flat angles C4'-P-C4' energy: -33.400 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -45.454 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -484.834545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.834545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.923495 (E_RNA) where: Base-Base interactions energy: -331.462 where: short stacking energy: -147.693 Base-Backbone interact. energy: -0.213 local terms energy: -153.247905 where: bonds (distance) C4'-P energy: -25.480 bonds (distance) P-C4' energy: -27.088 flat angles C4'-P-C4' energy: -33.759 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -43.792 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: 6 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -462.541142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.541142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.541142 (E_RNA) where: Base-Base interactions energy: -319.369 where: short stacking energy: -148.790 Base-Backbone interact. energy: -0.107 local terms energy: -143.065075 where: bonds (distance) C4'-P energy: -28.621 bonds (distance) P-C4' energy: -21.829 flat angles C4'-P-C4' energy: -31.399 flat angles P-C4'-P energy: -15.960 tors. eta vs tors. theta energy: -45.257 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: 4, replica: 2 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -455.222675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.222675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.235738 (E_RNA) where: Base-Base interactions energy: -322.518 where: short stacking energy: -142.606 Base-Backbone interact. energy: -0.164 local terms energy: -132.553176 where: bonds (distance) C4'-P energy: -21.834 bonds (distance) P-C4' energy: -21.405 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -15.779 tors. eta vs tors. theta energy: -43.455 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -419.274967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.274967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.327386 (E_RNA) where: Base-Base interactions energy: -290.688 where: short stacking energy: -125.950 Base-Backbone interact. energy: -0.069 local terms energy: -128.570915 where: bonds (distance) C4'-P energy: -22.106 bonds (distance) P-C4' energy: -18.971 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -17.682 tors. eta vs tors. theta energy: -38.061 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: 7 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -399.862310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.862310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.931406 (E_RNA) where: Base-Base interactions energy: -262.851 where: short stacking energy: -113.380 Base-Backbone interact. energy: -0.086 local terms energy: -136.994647 where: bonds (distance) C4'-P energy: -28.104 bonds (distance) P-C4' energy: -24.461 flat angles C4'-P-C4' energy: -27.722 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -34.905 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: 10 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -409.240299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.240299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.249343 (E_RNA) where: Base-Base interactions energy: -286.029 where: short stacking energy: -125.985 Base-Backbone interact. energy: -0.165 local terms energy: -123.055548 where: bonds (distance) C4'-P energy: -15.194 bonds (distance) P-C4' energy: -24.778 flat angles C4'-P-C4' energy: -32.350 flat angles P-C4'-P energy: -13.282 tors. eta vs tors. theta energy: -37.452 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -293.726728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.726728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.171937 (E_RNA) where: Base-Base interactions energy: -185.752 where: short stacking energy: -86.183 Base-Backbone interact. energy: -0.758 local terms energy: -107.661585 where: bonds (distance) C4'-P energy: -21.947 bonds (distance) P-C4' energy: -27.490 flat angles C4'-P-C4' energy: -25.333 flat angles P-C4'-P energy: -13.408 tors. eta vs tors. theta energy: -19.484 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: 8 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -300.873783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.873783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.156818 (E_RNA) where: Base-Base interactions energy: -198.025 where: short stacking energy: -91.629 Base-Backbone interact. energy: -0.329 local terms energy: -102.802761 where: bonds (distance) C4'-P energy: -20.313 bonds (distance) P-C4' energy: -27.758 flat angles C4'-P-C4' energy: -23.831 flat angles P-C4'-P energy: -18.087 tors. eta vs tors. theta energy: -12.815 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -265.758699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.758699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.985162 (E_RNA) where: Base-Base interactions energy: -180.759 where: short stacking energy: -77.408 Base-Backbone interact. energy: 1.278 local terms energy: -86.504065 where: bonds (distance) C4'-P energy: -13.952 bonds (distance) P-C4' energy: -22.386 flat angles C4'-P-C4' energy: -20.689 flat angles P-C4'-P energy: -16.130 tors. eta vs tors. theta energy: -13.346 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: 4 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -483.651896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.651896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.651896 (E_RNA) where: Base-Base interactions energy: -337.100 where: short stacking energy: -153.116 Base-Backbone interact. energy: -0.100 local terms energy: -146.451952 where: bonds (distance) C4'-P energy: -25.786 bonds (distance) P-C4' energy: -27.125 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -19.294 tors. eta vs tors. theta energy: -43.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -485.638850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.638850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.744145 (E_RNA) where: Base-Base interactions energy: -336.064 where: short stacking energy: -148.983 Base-Backbone interact. energy: -0.298 local terms energy: -149.382522 where: bonds (distance) C4'-P energy: -26.988 bonds (distance) P-C4' energy: -25.479 flat angles C4'-P-C4' energy: -27.931 flat angles P-C4'-P energy: -25.351 tors. eta vs tors. theta energy: -43.633 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: 3 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -494.461818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.461818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.548454 (E_RNA) where: Base-Base interactions energy: -334.118 where: short stacking energy: -157.326 Base-Backbone interact. energy: -0.011 local terms energy: -160.419711 where: bonds (distance) C4'-P energy: -26.797 bonds (distance) P-C4' energy: -30.973 flat angles C4'-P-C4' energy: -32.213 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -47.159 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: 227 Temperature: 1.050000 Total energy: -461.995948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.995948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.034926 (E_RNA) where: Base-Base interactions energy: -323.542 where: short stacking energy: -152.861 Base-Backbone interact. energy: -1.479 local terms energy: -137.013583 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -23.294 flat angles C4'-P-C4' energy: -29.148 flat angles P-C4'-P energy: -19.059 tors. eta vs tors. theta energy: -41.799 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: 1 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -422.155396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.155396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.292801 (E_RNA) where: Base-Base interactions energy: -294.066 where: short stacking energy: -130.567 Base-Backbone interact. energy: -0.354 local terms energy: -127.872665 where: bonds (distance) C4'-P energy: -25.479 bonds (distance) P-C4' energy: -23.668 flat angles C4'-P-C4' energy: -27.779 flat angles P-C4'-P energy: -12.418 tors. eta vs tors. theta energy: -38.529 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -404.767342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.767342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.882107 (E_RNA) where: Base-Base interactions energy: -272.486 where: short stacking energy: -129.209 Base-Backbone interact. energy: -0.112 local terms energy: -132.283650 where: bonds (distance) C4'-P energy: -26.602 bonds (distance) P-C4' energy: -30.694 flat angles C4'-P-C4' energy: -20.178 flat angles P-C4'-P energy: -19.495 tors. eta vs tors. theta energy: -35.315 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -401.896095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.896095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.992674 (E_RNA) where: Base-Base interactions energy: -277.399 where: short stacking energy: -121.817 Base-Backbone interact. energy: -1.291 local terms energy: -123.302834 where: bonds (distance) C4'-P energy: -23.994 bonds (distance) P-C4' energy: -20.067 flat angles C4'-P-C4' energy: -26.672 flat angles P-C4'-P energy: -17.549 tors. eta vs tors. theta energy: -35.020 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: 8 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -316.504568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.504568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.557681 (E_RNA) where: Base-Base interactions energy: -206.308 where: short stacking energy: -91.996 Base-Backbone interact. energy: -0.540 local terms energy: -109.709693 where: bonds (distance) C4'-P energy: -19.056 bonds (distance) P-C4' energy: -23.669 flat angles C4'-P-C4' energy: -18.761 flat angles P-C4'-P energy: -25.548 tors. eta vs tors. theta energy: -22.675 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: 9 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -278.518648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.518648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.665746 (E_RNA) where: Base-Base interactions energy: -190.077 where: short stacking energy: -79.408 Base-Backbone interact. energy: 0.724 local terms energy: -89.312326 where: bonds (distance) C4'-P energy: -19.611 bonds (distance) P-C4' energy: -26.660 flat angles C4'-P-C4' energy: -13.615 flat angles P-C4'-P energy: -14.317 tors. eta vs tors. theta energy: -15.110 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -290.261537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.261537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.409201 (E_RNA) where: Base-Base interactions energy: -187.362 where: short stacking energy: -86.651 Base-Backbone interact. energy: -0.148 local terms energy: -102.899073 where: bonds (distance) C4'-P energy: -13.789 bonds (distance) P-C4' energy: -31.222 flat angles C4'-P-C4' energy: -23.428 flat angles P-C4'-P energy: -16.211 tors. eta vs tors. theta energy: -18.249 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -503.291081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.291081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.472831 (E_RNA) where: Base-Base interactions energy: -345.255 where: short stacking energy: -162.622 Base-Backbone interact. energy: -0.005 local terms energy: -158.213287 where: bonds (distance) C4'-P energy: -25.868 bonds (distance) P-C4' energy: -30.241 flat angles C4'-P-C4' energy: -32.445 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -47.017 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: 4 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -482.373257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.373257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.401372 (E_RNA) where: Base-Base interactions energy: -336.099 where: short stacking energy: -153.367 Base-Backbone interact. energy: -0.010 local terms energy: -146.292113 where: bonds (distance) C4'-P energy: -22.619 bonds (distance) P-C4' energy: -24.051 flat angles C4'-P-C4' energy: -31.604 flat angles P-C4'-P energy: -22.009 tors. eta vs tors. theta energy: -46.008 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -470.842553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.842553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.872148 (E_RNA) where: Base-Base interactions energy: -324.749 where: short stacking energy: -154.522 Base-Backbone interact. energy: -0.327 local terms energy: -145.796909 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -20.978 flat angles C4'-P-C4' energy: -32.350 flat angles P-C4'-P energy: -19.620 tors. eta vs tors. theta energy: -47.865 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: 228 Temperature: 1.050000 Total energy: -466.960278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.960278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.023630 (E_RNA) where: Base-Base interactions energy: -323.337 where: short stacking energy: -155.548 Base-Backbone interact. energy: -0.315 local terms energy: -143.371430 where: bonds (distance) C4'-P energy: -27.781 bonds (distance) P-C4' energy: -22.591 flat angles C4'-P-C4' energy: -26.259 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -44.632 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: 228 Temperature: 1.100000 Total energy: -432.903295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.903295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.987588 (E_RNA) where: Base-Base interactions energy: -290.922 where: short stacking energy: -141.117 Base-Backbone interact. energy: 0.182 local terms energy: -142.248004 where: bonds (distance) C4'-P energy: -18.778 bonds (distance) P-C4' energy: -26.802 flat angles C4'-P-C4' energy: -31.168 flat angles P-C4'-P energy: -23.524 tors. eta vs tors. theta energy: -41.976 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: 1 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -451.580064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.580064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.580064 (E_RNA) where: Base-Base interactions energy: -311.328 where: short stacking energy: -145.163 Base-Backbone interact. energy: -0.016 local terms energy: -140.235977 where: bonds (distance) C4'-P energy: -23.583 bonds (distance) P-C4' energy: -23.114 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -18.058 tors. eta vs tors. theta energy: -44.542 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -401.830199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.830199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.842738 (E_RNA) where: Base-Base interactions energy: -273.917 where: short stacking energy: -126.139 Base-Backbone interact. energy: -1.231 local terms energy: -126.693999 where: bonds (distance) C4'-P energy: -22.691 bonds (distance) P-C4' energy: -23.704 flat angles C4'-P-C4' energy: -29.839 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -30.372 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: 8 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -319.261401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.261401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.267771 (E_RNA) where: Base-Base interactions energy: -210.888 where: short stacking energy: -93.246 Base-Backbone interact. energy: -0.175 local terms energy: -108.204522 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -24.258 flat angles C4'-P-C4' energy: -27.448 flat angles P-C4'-P energy: -11.787 tors. eta vs tors. theta energy: -19.997 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: 228 Temperature: 1.300000 Total energy: -272.105762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.105762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.194181 (E_RNA) where: Base-Base interactions energy: -177.562 where: short stacking energy: -80.791 Base-Backbone interact. energy: 1.585 local terms energy: -96.216598 where: bonds (distance) C4'-P energy: -17.547 bonds (distance) P-C4' energy: -20.749 flat angles C4'-P-C4' energy: -24.751 flat angles P-C4'-P energy: -19.398 tors. eta vs tors. theta energy: -13.772 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: 228 Temperature: 1.350000 Total energy: -313.199291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.199291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.352136 (E_RNA) where: Base-Base interactions energy: -210.427 where: short stacking energy: -95.293 Base-Backbone interact. energy: -0.235 local terms energy: -102.690690 where: bonds (distance) C4'-P energy: -19.027 bonds (distance) P-C4' energy: -30.349 flat angles C4'-P-C4' energy: -16.512 flat angles P-C4'-P energy: -11.962 tors. eta vs tors. theta energy: -24.841 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -486.966259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.966259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.976202 (E_RNA) where: Base-Base interactions energy: -330.391 where: short stacking energy: -155.186 Base-Backbone interact. energy: -0.238 local terms energy: -156.347415 where: bonds (distance) C4'-P energy: -28.653 bonds (distance) P-C4' energy: -25.954 flat angles C4'-P-C4' energy: -30.742 flat angles P-C4'-P energy: -23.649 tors. eta vs tors. theta energy: -47.349 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: 2, replica: 4 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -480.633258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.633258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.698799 (E_RNA) where: Base-Base interactions energy: -333.138 where: short stacking energy: -148.729 Base-Backbone interact. energy: -0.042 local terms energy: -147.518853 where: bonds (distance) C4'-P energy: -29.460 bonds (distance) P-C4' energy: -23.044 flat angles C4'-P-C4' energy: -29.535 flat angles P-C4'-P energy: -19.634 tors. eta vs tors. theta energy: -45.846 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -473.435464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.435464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.458525 (E_RNA) where: Base-Base interactions energy: -326.934 where: short stacking energy: -147.986 Base-Backbone interact. energy: -0.109 local terms energy: -146.415060 where: bonds (distance) C4'-P energy: -26.157 bonds (distance) P-C4' energy: -26.553 flat angles C4'-P-C4' energy: -28.097 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -43.773 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -482.192261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.192261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.269777 (E_RNA) where: Base-Base interactions energy: -330.691 where: short stacking energy: -151.540 Base-Backbone interact. energy: -0.874 local terms energy: -150.704881 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -28.126 flat angles C4'-P-C4' energy: -33.122 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -43.354 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: 7 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -453.246485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.246485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.334699 (E_RNA) where: Base-Base interactions energy: -308.993 where: short stacking energy: -144.480 Base-Backbone interact. energy: -1.036 local terms energy: -143.305340 where: bonds (distance) C4'-P energy: -21.302 bonds (distance) P-C4' energy: -27.197 flat angles C4'-P-C4' energy: -30.960 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -40.617 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: 1 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -443.496712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.496712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.721892 (E_RNA) where: Base-Base interactions energy: -307.728 where: short stacking energy: -147.163 Base-Backbone interact. energy: -0.222 local terms energy: -135.771222 where: bonds (distance) C4'-P energy: -22.189 bonds (distance) P-C4' energy: -17.402 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -43.318 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: 7, replica: 10 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -366.044586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.044586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.202541 (E_RNA) where: Base-Base interactions energy: -237.774 where: short stacking energy: -105.823 Base-Backbone interact. energy: -0.066 local terms energy: -128.362937 where: bonds (distance) C4'-P energy: -28.291 bonds (distance) P-C4' energy: -27.432 flat angles C4'-P-C4' energy: -28.827 flat angles P-C4'-P energy: -12.186 tors. eta vs tors. theta energy: -31.627 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -281.661998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.661998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.798736 (E_RNA) where: Base-Base interactions energy: -173.889 where: short stacking energy: -69.667 Base-Backbone interact. energy: 0.416 local terms energy: -108.325663 where: bonds (distance) C4'-P energy: -24.340 bonds (distance) P-C4' energy: -28.439 flat angles C4'-P-C4' energy: -24.730 flat angles P-C4'-P energy: -16.509 tors. eta vs tors. theta energy: -14.307 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -287.878188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.878188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.878188 (E_RNA) where: Base-Base interactions energy: -184.361 where: short stacking energy: -75.665 Base-Backbone interact. energy: -0.413 local terms energy: -103.103902 where: bonds (distance) C4'-P energy: -26.411 bonds (distance) P-C4' energy: -25.165 flat angles C4'-P-C4' energy: -17.137 flat angles P-C4'-P energy: -18.791 tors. eta vs tors. theta energy: -15.599 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: 9 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -263.230301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.230301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.421849 (E_RNA) where: Base-Base interactions energy: -167.863 where: short stacking energy: -73.168 Base-Backbone interact. energy: -0.728 local terms energy: -94.830788 where: bonds (distance) C4'-P energy: -20.574 bonds (distance) P-C4' energy: -25.180 flat angles C4'-P-C4' energy: -22.940 flat angles P-C4'-P energy: -13.380 tors. eta vs tors. theta energy: -12.758 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -490.971509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.971509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.192392 (E_RNA) where: Base-Base interactions energy: -334.543 where: short stacking energy: -151.408 Base-Backbone interact. energy: -0.710 local terms energy: -155.939389 where: bonds (distance) C4'-P energy: -26.113 bonds (distance) P-C4' energy: -28.072 flat angles C4'-P-C4' energy: -31.206 flat angles P-C4'-P energy: -25.332 tors. eta vs tors. theta energy: -45.216 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -494.726727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.726727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.737474 (E_RNA) where: Base-Base interactions energy: -335.134 where: short stacking energy: -152.781 Base-Backbone interact. energy: -0.788 local terms energy: -158.815914 where: bonds (distance) C4'-P energy: -27.977 bonds (distance) P-C4' energy: -28.836 flat angles C4'-P-C4' energy: -30.366 flat angles P-C4'-P energy: -25.151 tors. eta vs tors. theta energy: -46.486 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -486.050284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.050284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.110340 (E_RNA) where: Base-Base interactions energy: -336.609 where: short stacking energy: -150.274 Base-Backbone interact. energy: -0.015 local terms energy: -149.486521 where: bonds (distance) C4'-P energy: -30.592 bonds (distance) P-C4' energy: -23.350 flat angles C4'-P-C4' energy: -26.364 flat angles P-C4'-P energy: -25.737 tors. eta vs tors. theta energy: -43.444 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: 2 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -476.577151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.577151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.668977 (E_RNA) where: Base-Base interactions energy: -333.523 where: short stacking energy: -149.052 Base-Backbone interact. energy: -0.001 local terms energy: -143.144196 where: bonds (distance) C4'-P energy: -31.785 bonds (distance) P-C4' energy: -13.368 flat angles C4'-P-C4' energy: -33.350 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -42.745 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -464.321457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.321457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.439761 (E_RNA) where: Base-Base interactions energy: -325.032 where: short stacking energy: -149.718 Base-Backbone interact. energy: -0.024 local terms energy: -139.384344 where: bonds (distance) C4'-P energy: -29.329 bonds (distance) P-C4' energy: -20.325 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -14.714 tors. eta vs tors. theta energy: -44.711 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: 230 Temperature: 1.150000 Total energy: -398.402050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.402050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.770575 (E_RNA) where: Base-Base interactions energy: -269.284 where: short stacking energy: -129.369 Base-Backbone interact. energy: -0.139 local terms energy: -129.347822 where: bonds (distance) C4'-P energy: -22.639 bonds (distance) P-C4' energy: -24.280 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -16.583 tors. eta vs tors. theta energy: -34.709 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -346.718699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.718699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.810780 (E_RNA) where: Base-Base interactions energy: -235.854 where: short stacking energy: -101.975 Base-Backbone interact. energy: -0.299 local terms energy: -110.658025 where: bonds (distance) C4'-P energy: -20.582 bonds (distance) P-C4' energy: -26.353 flat angles C4'-P-C4' energy: -29.238 flat angles P-C4'-P energy: -10.924 tors. eta vs tors. theta energy: -23.561 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: 5 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -301.119049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.119049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.347439 (E_RNA) where: Base-Base interactions energy: -200.262 where: short stacking energy: -89.081 Base-Backbone interact. energy: -0.180 local terms energy: -100.905614 where: bonds (distance) C4'-P energy: -21.642 bonds (distance) P-C4' energy: -24.101 flat angles C4'-P-C4' energy: -28.395 flat angles P-C4'-P energy: -8.295 tors. eta vs tors. theta energy: -18.473 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: 9, replica: 9 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -305.866586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.866586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.990157 (E_RNA) where: Base-Base interactions energy: -206.107 where: short stacking energy: -94.693 Base-Backbone interact. energy: -0.440 local terms energy: -99.442615 where: bonds (distance) C4'-P energy: -18.309 bonds (distance) P-C4' energy: -27.739 flat angles C4'-P-C4' energy: -19.181 flat angles P-C4'-P energy: -12.145 tors. eta vs tors. theta energy: -22.069 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -281.051081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.051081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.208848 (E_RNA) where: Base-Base interactions energy: -185.917 where: short stacking energy: -82.395 Base-Backbone interact. energy: -1.255 local terms energy: -94.036831 where: bonds (distance) C4'-P energy: -15.582 bonds (distance) P-C4' energy: -24.472 flat angles C4'-P-C4' energy: -24.771 flat angles P-C4'-P energy: -13.933 tors. eta vs tors. theta energy: -15.279 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: 231 Temperature: 0.900000 Total energy: -492.477744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.477744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.513013 (E_RNA) where: Base-Base interactions energy: -332.239 where: short stacking energy: -151.849 Base-Backbone interact. energy: -0.172 local terms energy: -160.101855 where: bonds (distance) C4'-P energy: -25.429 bonds (distance) P-C4' energy: -32.856 flat angles C4'-P-C4' energy: -31.999 flat angles P-C4'-P energy: -24.898 tors. eta vs tors. theta energy: -44.920 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: 231 Temperature: 0.950000 Total energy: -480.973139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.973139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.235782 (E_RNA) where: Base-Base interactions energy: -327.690 where: short stacking energy: -156.202 Base-Backbone interact. energy: -0.189 local terms energy: -153.356978 where: bonds (distance) C4'-P energy: -25.157 bonds (distance) P-C4' energy: -29.157 flat angles C4'-P-C4' energy: -33.433 flat angles P-C4'-P energy: -21.417 tors. eta vs tors. theta energy: -44.194 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: 3, replica: 6 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -474.793095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.793095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.014737 (E_RNA) where: Base-Base interactions energy: -332.979 where: short stacking energy: -154.544 Base-Backbone interact. energy: -0.002 local terms energy: -142.033408 where: bonds (distance) C4'-P energy: -22.601 bonds (distance) P-C4' energy: -17.508 flat angles C4'-P-C4' energy: -33.193 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -45.595 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: 2 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -465.667720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.667720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.901508 (E_RNA) where: Base-Base interactions energy: -324.112 where: short stacking energy: -143.746 Base-Backbone interact. energy: -0.004 local terms energy: -141.785745 where: bonds (distance) C4'-P energy: -23.803 bonds (distance) P-C4' energy: -25.325 flat angles C4'-P-C4' energy: -27.002 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -42.647 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -459.305880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.305880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.365691 (E_RNA) where: Base-Base interactions energy: -313.488 where: short stacking energy: -140.513 Base-Backbone interact. energy: -0.686 local terms energy: -145.192128 where: bonds (distance) C4'-P energy: -28.336 bonds (distance) P-C4' energy: -24.561 flat angles C4'-P-C4' energy: -29.922 flat angles P-C4'-P energy: -20.750 tors. eta vs tors. theta energy: -41.624 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: 231 Temperature: 1.150000 Total energy: -396.092025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.092025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.290113 (E_RNA) where: Base-Base interactions energy: -267.835 where: short stacking energy: -121.905 Base-Backbone interact. energy: -0.819 local terms energy: -127.636487 where: bonds (distance) C4'-P energy: -17.846 bonds (distance) P-C4' energy: -30.541 flat angles C4'-P-C4' energy: -29.174 flat angles P-C4'-P energy: -19.142 tors. eta vs tors. theta energy: -30.932 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -335.568001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.568001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.568001 (E_RNA) where: Base-Base interactions energy: -229.667 where: short stacking energy: -109.411 Base-Backbone interact. energy: -0.672 local terms energy: -105.228699 where: bonds (distance) C4'-P energy: -19.575 bonds (distance) P-C4' energy: -23.064 flat angles C4'-P-C4' energy: -22.040 flat angles P-C4'-P energy: -10.720 tors. eta vs tors. theta energy: -29.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -306.305288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.305288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.542374 (E_RNA) where: Base-Base interactions energy: -204.254 where: short stacking energy: -94.281 Base-Backbone interact. energy: 1.364 local terms energy: -103.652660 where: bonds (distance) C4'-P energy: -20.948 bonds (distance) P-C4' energy: -14.591 flat angles C4'-P-C4' energy: -27.596 flat angles P-C4'-P energy: -20.351 tors. eta vs tors. theta energy: -20.167 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -281.432770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.432770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.489956 (E_RNA) where: Base-Base interactions energy: -186.120 where: short stacking energy: -88.710 Base-Backbone interact. energy: 0.226 local terms energy: -95.596717 where: bonds (distance) C4'-P energy: -23.397 bonds (distance) P-C4' energy: -30.063 flat angles C4'-P-C4' energy: -15.351 flat angles P-C4'-P energy: -13.523 tors. eta vs tors. theta energy: -13.263 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: 8 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -279.883686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.883686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.944673 (E_RNA) where: Base-Base interactions energy: -182.287 where: short stacking energy: -82.438 Base-Backbone interact. energy: -0.720 local terms energy: -96.937925 where: bonds (distance) C4'-P energy: -23.736 bonds (distance) P-C4' energy: -20.362 flat angles C4'-P-C4' energy: -21.987 flat angles P-C4'-P energy: -15.378 tors. eta vs tors. theta energy: -15.476 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: 232 Temperature: 0.900000 Total energy: -489.095023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.095023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.101560 (E_RNA) where: Base-Base interactions energy: -336.327 where: short stacking energy: -152.937 Base-Backbone interact. energy: 0.351 local terms energy: -153.125484 where: bonds (distance) C4'-P energy: -23.547 bonds (distance) P-C4' energy: -29.374 flat angles C4'-P-C4' energy: -29.910 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -47.311 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -482.900347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.900347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.007378 (E_RNA) where: Base-Base interactions energy: -328.252 where: short stacking energy: -152.779 Base-Backbone interact. energy: -0.741 local terms energy: -154.014938 where: bonds (distance) C4'-P energy: -28.900 bonds (distance) P-C4' energy: -26.979 flat angles C4'-P-C4' energy: -33.658 flat angles P-C4'-P energy: -18.496 tors. eta vs tors. theta energy: -45.983 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: 232 Temperature: 1.000000 Total energy: -453.830548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.830548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.931959 (E_RNA) where: Base-Base interactions energy: -305.683 where: short stacking energy: -140.325 Base-Backbone interact. energy: -0.310 local terms energy: -147.938718 where: bonds (distance) C4'-P energy: -26.431 bonds (distance) P-C4' energy: -31.345 flat angles C4'-P-C4' energy: -28.951 flat angles P-C4'-P energy: -22.825 tors. eta vs tors. theta energy: -38.387 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: 6 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -464.112814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.112814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.145831 (E_RNA) where: Base-Base interactions energy: -323.984 where: short stacking energy: -151.664 Base-Backbone interact. energy: -0.017 local terms energy: -140.144490 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -23.071 flat angles C4'-P-C4' energy: -26.135 flat angles P-C4'-P energy: -19.303 tors. eta vs tors. theta energy: -44.986 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -463.540753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.540753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.560335 (E_RNA) where: Base-Base interactions energy: -315.274 where: short stacking energy: -145.389 Base-Backbone interact. energy: -0.200 local terms energy: -148.086634 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -28.271 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -38.742 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: 232 Temperature: 1.150000 Total energy: -415.654332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.654332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.713653 (E_RNA) where: Base-Base interactions energy: -282.718 where: short stacking energy: -124.596 Base-Backbone interact. energy: -0.027 local terms energy: -132.968737 where: bonds (distance) C4'-P energy: -23.996 bonds (distance) P-C4' energy: -25.397 flat angles C4'-P-C4' energy: -28.427 flat angles P-C4'-P energy: -15.649 tors. eta vs tors. theta energy: -39.501 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: 10 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -335.906489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.906489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.147718 (E_RNA) where: Base-Base interactions energy: -224.728 where: short stacking energy: -97.372 Base-Backbone interact. energy: -0.995 local terms energy: -110.424843 where: bonds (distance) C4'-P energy: -23.252 bonds (distance) P-C4' energy: -21.989 flat angles C4'-P-C4' energy: -22.427 flat angles P-C4'-P energy: -14.039 tors. eta vs tors. theta energy: -28.718 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -280.223504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.223504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.311451 (E_RNA) where: Base-Base interactions energy: -181.338 where: short stacking energy: -85.795 Base-Backbone interact. energy: -0.133 local terms energy: -98.840697 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -20.488 flat angles C4'-P-C4' energy: -17.955 flat angles P-C4'-P energy: -16.928 tors. eta vs tors. theta energy: -20.441 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: 8 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -280.238604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.238604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.287729 (E_RNA) where: Base-Base interactions energy: -179.164 where: short stacking energy: -75.426 Base-Backbone interact. energy: -0.337 local terms energy: -100.785830 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -28.313 flat angles C4'-P-C4' energy: -22.814 flat angles P-C4'-P energy: -7.082 tors. eta vs tors. theta energy: -19.717 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: 9 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -285.558664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.558664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.663983 (E_RNA) where: Base-Base interactions energy: -197.512 where: short stacking energy: -88.840 Base-Backbone interact. energy: -0.364 local terms energy: -87.787587 where: bonds (distance) C4'-P energy: -15.605 bonds (distance) P-C4' energy: -22.528 flat angles C4'-P-C4' energy: -22.004 flat angles P-C4'-P energy: -13.970 tors. eta vs tors. theta energy: -13.680 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: 3 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -488.690718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.690718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.834489 (E_RNA) where: Base-Base interactions energy: -330.964 where: short stacking energy: -152.991 Base-Backbone interact. energy: -0.222 local terms energy: -157.647962 where: bonds (distance) C4'-P energy: -29.140 bonds (distance) P-C4' energy: -29.951 flat angles C4'-P-C4' energy: -32.492 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -42.632 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: 4 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -488.552858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.552858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.570314 (E_RNA) where: Base-Base interactions energy: -334.031 where: short stacking energy: -151.819 Base-Backbone interact. energy: -0.002 local terms energy: -154.537416 where: bonds (distance) C4'-P energy: -26.217 bonds (distance) P-C4' energy: -28.501 flat angles C4'-P-C4' energy: -31.651 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -45.447 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: 2 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -466.270084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.270084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.270084 (E_RNA) where: Base-Base interactions energy: -321.494 where: short stacking energy: -146.605 Base-Backbone interact. energy: -0.918 local terms energy: -143.857940 where: bonds (distance) C4'-P energy: -25.798 bonds (distance) P-C4' energy: -23.170 flat angles C4'-P-C4' energy: -33.739 flat angles P-C4'-P energy: -18.564 tors. eta vs tors. theta energy: -42.588 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -467.009031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.009031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.081704 (E_RNA) where: Base-Base interactions energy: -320.921 where: short stacking energy: -146.180 Base-Backbone interact. energy: -0.137 local terms energy: -146.024272 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -30.171 flat angles P-C4'-P energy: -23.561 tors. eta vs tors. theta energy: -42.865 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: 6 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -444.420492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.420492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.464719 (E_RNA) where: Base-Base interactions energy: -308.446 where: short stacking energy: -145.589 Base-Backbone interact. energy: -0.003 local terms energy: -136.015544 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -23.996 flat angles C4'-P-C4' energy: -24.843 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -43.303 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: 10 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -390.015219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.015219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.076102 (E_RNA) where: Base-Base interactions energy: -263.427 where: short stacking energy: -116.920 Base-Backbone interact. energy: -0.214 local terms energy: -126.435388 where: bonds (distance) C4'-P energy: -18.727 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -29.127 flat angles P-C4'-P energy: -20.469 tors. eta vs tors. theta energy: -30.527 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: 233 Temperature: 1.200000 Total energy: -416.797791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.797791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.812611 (E_RNA) where: Base-Base interactions energy: -288.682 where: short stacking energy: -124.302 Base-Backbone interact. energy: -0.163 local terms energy: -127.967331 where: bonds (distance) C4'-P energy: -22.085 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -25.479 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: -34.798 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -295.478994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.478994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.500450 (E_RNA) where: Base-Base interactions energy: -193.742 where: short stacking energy: -77.449 Base-Backbone interact. energy: -0.038 local terms energy: -101.719639 where: bonds (distance) C4'-P energy: -18.657 bonds (distance) P-C4' energy: -27.147 flat angles C4'-P-C4' energy: -28.820 flat angles P-C4'-P energy: -15.789 tors. eta vs tors. theta energy: -11.306 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -287.889724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.889724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.132505 (E_RNA) where: Base-Base interactions energy: -180.918 where: short stacking energy: -77.720 Base-Backbone interact. energy: -0.394 local terms energy: -106.821439 where: bonds (distance) C4'-P energy: -27.302 bonds (distance) P-C4' energy: -23.888 flat angles C4'-P-C4' energy: -21.444 flat angles P-C4'-P energy: -18.231 tors. eta vs tors. theta energy: -15.956 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -297.472793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.472793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.700266 (E_RNA) where: Base-Base interactions energy: -179.689 where: short stacking energy: -89.312 Base-Backbone interact. energy: -0.073 local terms energy: -117.938900 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -20.901 flat angles C4'-P-C4' energy: -25.945 flat angles P-C4'-P energy: -21.305 tors. eta vs tors. theta energy: -26.265 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -497.150944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.150944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.215435 (E_RNA) where: Base-Base interactions energy: -336.450 where: short stacking energy: -152.384 Base-Backbone interact. energy: -0.701 local terms energy: -160.064336 where: bonds (distance) C4'-P energy: -27.549 bonds (distance) P-C4' energy: -32.521 flat angles C4'-P-C4' energy: -32.769 flat angles P-C4'-P energy: -24.075 tors. eta vs tors. theta energy: -43.149 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: 234 Temperature: 0.950000 Total energy: -479.751318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.751318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.779298 (E_RNA) where: Base-Base interactions energy: -321.015 where: short stacking energy: -150.030 Base-Backbone interact. energy: -0.036 local terms energy: -158.728661 where: bonds (distance) C4'-P energy: -29.785 bonds (distance) P-C4' energy: -28.170 flat angles C4'-P-C4' energy: -31.307 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -46.361 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -478.655936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.655936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.772195 (E_RNA) where: Base-Base interactions energy: -329.797 where: short stacking energy: -155.811 Base-Backbone interact. energy: -0.179 local terms energy: -148.796529 where: bonds (distance) C4'-P energy: -28.369 bonds (distance) P-C4' energy: -27.866 flat angles C4'-P-C4' energy: -28.223 flat angles P-C4'-P energy: -19.852 tors. eta vs tors. theta energy: -44.487 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: 1 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -467.417758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.417758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.421957 (E_RNA) where: Base-Base interactions energy: -323.671 where: short stacking energy: -148.307 Base-Backbone interact. energy: -0.052 local terms energy: -143.698958 where: bonds (distance) C4'-P energy: -20.825 bonds (distance) P-C4' energy: -25.880 flat angles C4'-P-C4' energy: -29.595 flat angles P-C4'-P energy: -24.892 tors. eta vs tors. theta energy: -42.506 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: 6 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -457.819373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.819373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.915972 (E_RNA) where: Base-Base interactions energy: -304.593 where: short stacking energy: -143.514 Base-Backbone interact. energy: -0.063 local terms energy: -153.260289 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -29.523 flat angles C4'-P-C4' energy: -30.772 flat angles P-C4'-P energy: -25.203 tors. eta vs tors. theta energy: -42.597 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -374.426810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.426810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.520169 (E_RNA) where: Base-Base interactions energy: -257.463 where: short stacking energy: -119.203 Base-Backbone interact. energy: -1.127 local terms energy: -115.930149 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -15.343 flat angles C4'-P-C4' energy: -26.160 flat angles P-C4'-P energy: -20.296 tors. eta vs tors. theta energy: -28.172 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: 7 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -407.589270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.589270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.815183 (E_RNA) where: Base-Base interactions energy: -279.030 where: short stacking energy: -125.945 Base-Backbone interact. energy: -0.935 local terms energy: -127.849454 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -25.812 flat angles C4'-P-C4' energy: -24.392 flat angles P-C4'-P energy: -15.666 tors. eta vs tors. theta energy: -37.339 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: 8 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -282.275233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.275233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.330001 (E_RNA) where: Base-Base interactions energy: -173.029 where: short stacking energy: -79.983 Base-Backbone interact. energy: -0.356 local terms energy: -108.944444 where: bonds (distance) C4'-P energy: -23.940 bonds (distance) P-C4' energy: -29.050 flat angles C4'-P-C4' energy: -21.682 flat angles P-C4'-P energy: -19.704 tors. eta vs tors. theta energy: -14.569 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: 5 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -293.154786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.154786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.221715 (E_RNA) where: Base-Base interactions energy: -187.395 where: short stacking energy: -85.473 Base-Backbone interact. energy: -0.898 local terms energy: -104.928753 where: bonds (distance) C4'-P energy: -23.599 bonds (distance) P-C4' energy: -26.088 flat angles C4'-P-C4' energy: -27.072 flat angles P-C4'-P energy: -12.865 tors. eta vs tors. theta energy: -15.304 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: 9 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -291.593280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.593280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.757798 (E_RNA) where: Base-Base interactions energy: -196.194 where: short stacking energy: -84.324 Base-Backbone interact. energy: -0.768 local terms energy: -94.795953 where: bonds (distance) C4'-P energy: -28.011 bonds (distance) P-C4' energy: -14.272 flat angles C4'-P-C4' energy: -21.915 flat angles P-C4'-P energy: -14.752 tors. eta vs tors. theta energy: -15.847 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: 4 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -489.779335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.779335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.797266 (E_RNA) where: Base-Base interactions energy: -326.869 where: short stacking energy: -161.539 Base-Backbone interact. energy: -1.439 local terms energy: -161.489874 where: bonds (distance) C4'-P energy: -27.227 bonds (distance) P-C4' energy: -28.099 flat angles C4'-P-C4' energy: -32.556 flat angles P-C4'-P energy: -25.035 tors. eta vs tors. theta energy: -48.573 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: 235 Temperature: 0.950000 Total energy: -490.828182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.828182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.834373 (E_RNA) where: Base-Base interactions energy: -340.745 where: short stacking energy: -154.373 Base-Backbone interact. energy: -0.504 local terms energy: -149.585765 where: bonds (distance) C4'-P energy: -29.794 bonds (distance) P-C4' energy: -23.350 flat angles C4'-P-C4' energy: -27.825 flat angles P-C4'-P energy: -20.591 tors. eta vs tors. theta energy: -48.026 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -466.496104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.496104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.571256 (E_RNA) where: Base-Base interactions energy: -326.166 where: short stacking energy: -153.541 Base-Backbone interact. energy: -0.025 local terms energy: -140.380560 where: bonds (distance) C4'-P energy: -22.649 bonds (distance) P-C4' energy: -22.855 flat angles C4'-P-C4' energy: -32.802 flat angles P-C4'-P energy: -19.739 tors. eta vs tors. theta energy: -42.336 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -458.280960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.280960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.359014 (E_RNA) where: Base-Base interactions energy: -315.278 where: short stacking energy: -142.458 Base-Backbone interact. energy: -0.092 local terms energy: -142.988945 where: bonds (distance) C4'-P energy: -26.995 bonds (distance) P-C4' energy: -24.547 flat angles C4'-P-C4' energy: -27.223 flat angles P-C4'-P energy: -20.786 tors. eta vs tors. theta energy: -43.439 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -464.147347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.147347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.198934 (E_RNA) where: Base-Base interactions energy: -324.759 where: short stacking energy: -142.209 Base-Backbone interact. energy: 0.575 local terms energy: -140.014831 where: bonds (distance) C4'-P energy: -28.635 bonds (distance) P-C4' energy: -26.808 flat angles C4'-P-C4' energy: -24.225 flat angles P-C4'-P energy: -15.514 tors. eta vs tors. theta energy: -44.832 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: 7 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -410.959184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.959184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.166519 (E_RNA) where: Base-Base interactions energy: -277.389 where: short stacking energy: -116.594 Base-Backbone interact. energy: 0.188 local terms energy: -133.965786 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -23.685 flat angles C4'-P-C4' energy: -27.885 flat angles P-C4'-P energy: -19.460 tors. eta vs tors. theta energy: -38.023 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: 10 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -375.947431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.947431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.968051 (E_RNA) where: Base-Base interactions energy: -261.176 where: short stacking energy: -119.467 Base-Backbone interact. energy: -0.584 local terms energy: -114.208401 where: bonds (distance) C4'-P energy: -20.423 bonds (distance) P-C4' energy: -21.346 flat angles C4'-P-C4' energy: -20.974 flat angles P-C4'-P energy: -18.715 tors. eta vs tors. theta energy: -32.750 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: 235 Temperature: 1.250000 Total energy: -306.570850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.570850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.807694 (E_RNA) where: Base-Base interactions energy: -197.960 where: short stacking energy: -98.075 Base-Backbone interact. energy: -0.415 local terms energy: -108.431785 where: bonds (distance) C4'-P energy: -18.592 bonds (distance) P-C4' energy: -28.840 flat angles C4'-P-C4' energy: -22.718 flat angles P-C4'-P energy: -21.356 tors. eta vs tors. theta energy: -16.927 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -275.537528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.537528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.642553 (E_RNA) where: Base-Base interactions energy: -174.379 where: short stacking energy: -78.644 Base-Backbone interact. energy: -0.473 local terms energy: -100.790895 where: bonds (distance) C4'-P energy: -23.708 bonds (distance) P-C4' energy: -21.117 flat angles C4'-P-C4' energy: -22.988 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -10.805 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: 9 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -309.247015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.247015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.549085 (E_RNA) where: Base-Base interactions energy: -198.594 where: short stacking energy: -78.065 Base-Backbone interact. energy: -0.892 local terms energy: -110.063530 where: bonds (distance) C4'-P energy: -23.170 bonds (distance) P-C4' energy: -26.813 flat angles C4'-P-C4' energy: -28.387 flat angles P-C4'-P energy: -17.741 tors. eta vs tors. theta energy: -13.953 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -495.842973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.842973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.920450 (E_RNA) where: Base-Base interactions energy: -342.175 where: short stacking energy: -159.609 Base-Backbone interact. energy: -0.007 local terms energy: -153.738201 where: bonds (distance) C4'-P energy: -27.276 bonds (distance) P-C4' energy: -21.751 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: -48.896 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: 236 Temperature: 0.950000 Total energy: -460.072476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.072476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.133426 (E_RNA) where: Base-Base interactions energy: -321.543 where: short stacking energy: -146.811 Base-Backbone interact. energy: -0.653 local terms energy: -137.937509 where: bonds (distance) C4'-P energy: -16.372 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -32.707 flat angles P-C4'-P energy: -19.949 tors. eta vs tors. theta energy: -41.094 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -486.097293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.097293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.156975 (E_RNA) where: Base-Base interactions energy: -339.879 where: short stacking energy: -157.587 Base-Backbone interact. energy: -0.007 local terms energy: -146.271669 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -25.022 flat angles C4'-P-C4' energy: -30.997 flat angles P-C4'-P energy: -19.897 tors. eta vs tors. theta energy: -44.993 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: 236 Temperature: 1.050000 Total energy: -472.635068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.635068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.731042 (E_RNA) where: Base-Base interactions energy: -327.953 where: short stacking energy: -143.609 Base-Backbone interact. energy: -0.066 local terms energy: -144.711933 where: bonds (distance) C4'-P energy: -19.974 bonds (distance) P-C4' energy: -24.474 flat angles C4'-P-C4' energy: -31.300 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -46.304 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: 6 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -464.498805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.498805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.566533 (E_RNA) where: Base-Base interactions energy: -327.793 where: short stacking energy: -145.307 Base-Backbone interact. energy: -0.325 local terms energy: -136.448176 where: bonds (distance) C4'-P energy: -19.262 bonds (distance) P-C4' energy: -24.785 flat angles C4'-P-C4' energy: -28.459 flat angles P-C4'-P energy: -17.711 tors. eta vs tors. theta energy: -46.232 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: 7 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -406.069753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.069753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.192002 (E_RNA) where: Base-Base interactions energy: -275.440 where: short stacking energy: -130.165 Base-Backbone interact. energy: -0.042 local terms energy: -130.710050 where: bonds (distance) C4'-P energy: -31.280 bonds (distance) P-C4' energy: -25.316 flat angles C4'-P-C4' energy: -23.927 flat angles P-C4'-P energy: -17.721 tors. eta vs tors. theta energy: -32.467 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -353.634217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.634217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.738777 (E_RNA) where: Base-Base interactions energy: -238.930 where: short stacking energy: -100.414 Base-Backbone interact. energy: -0.121 local terms energy: -114.688133 where: bonds (distance) C4'-P energy: -23.185 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -21.997 flat angles P-C4'-P energy: -16.384 tors. eta vs tors. theta energy: -27.093 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: 236 Temperature: 1.250000 Total energy: -313.140808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.140808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.170694 (E_RNA) where: Base-Base interactions energy: -195.689 where: short stacking energy: -95.873 Base-Backbone interact. energy: -0.012 local terms energy: -117.469837 where: bonds (distance) C4'-P energy: -28.237 bonds (distance) P-C4' energy: -18.657 flat angles C4'-P-C4' energy: -24.904 flat angles P-C4'-P energy: -19.474 tors. eta vs tors. theta energy: -26.198 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: 236 Temperature: 1.300000 Total energy: -343.039362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.039362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.301096 (E_RNA) where: Base-Base interactions energy: -221.950 where: short stacking energy: -104.160 Base-Backbone interact. energy: -1.270 local terms energy: -120.080961 where: bonds (distance) C4'-P energy: -26.795 bonds (distance) P-C4' energy: -19.069 flat angles C4'-P-C4' energy: -24.180 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -29.766 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -270.715719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.715719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.790880 (E_RNA) where: Base-Base interactions energy: -180.115 where: short stacking energy: -83.392 Base-Backbone interact. energy: 1.674 local terms energy: -92.349713 where: bonds (distance) C4'-P energy: -26.892 bonds (distance) P-C4' energy: -21.489 flat angles C4'-P-C4' energy: -18.183 flat angles P-C4'-P energy: -13.251 tors. eta vs tors. theta energy: -12.534 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -493.142929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.142929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.155953 (E_RNA) where: Base-Base interactions energy: -335.159 where: short stacking energy: -154.672 Base-Backbone interact. energy: -0.000 local terms energy: -157.997269 where: bonds (distance) C4'-P energy: -27.542 bonds (distance) P-C4' energy: -28.475 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -27.024 tors. eta vs tors. theta energy: -44.746 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: 2, replica: 1 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -485.997992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.997992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.019853 (E_RNA) where: Base-Base interactions energy: -347.522 where: short stacking energy: -162.048 Base-Backbone interact. energy: -0.140 local terms energy: -138.357382 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -15.669 flat angles C4'-P-C4' energy: -32.843 flat angles P-C4'-P energy: -19.564 tors. eta vs tors. theta energy: -44.853 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -461.301554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.301554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.336752 (E_RNA) where: Base-Base interactions energy: -314.146 where: short stacking energy: -146.393 Base-Backbone interact. energy: 0.958 local terms energy: -148.148430 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -29.048 flat angles C4'-P-C4' energy: -30.847 flat angles P-C4'-P energy: -23.899 tors. eta vs tors. theta energy: -39.224 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -465.573239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.573239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.670401 (E_RNA) where: Base-Base interactions energy: -321.958 where: short stacking energy: -147.675 Base-Backbone interact. energy: -0.038 local terms energy: -143.674666 where: bonds (distance) C4'-P energy: -26.954 bonds (distance) P-C4' energy: -26.365 flat angles C4'-P-C4' energy: -23.678 flat angles P-C4'-P energy: -21.972 tors. eta vs tors. theta energy: -44.706 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: 6 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -451.275847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.275847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.397218 (E_RNA) where: Base-Base interactions energy: -314.192 where: short stacking energy: -139.714 Base-Backbone interact. energy: -0.043 local terms energy: -137.162487 where: bonds (distance) C4'-P energy: -22.555 bonds (distance) P-C4' energy: -25.810 flat angles C4'-P-C4' energy: -27.312 flat angles P-C4'-P energy: -17.849 tors. eta vs tors. theta energy: -43.637 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: 7 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -420.732929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.732929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.771055 (E_RNA) where: Base-Base interactions energy: -295.934 where: short stacking energy: -134.305 Base-Backbone interact. energy: -0.170 local terms energy: -124.666834 where: bonds (distance) C4'-P energy: -27.475 bonds (distance) P-C4' energy: -16.735 flat angles C4'-P-C4' energy: -24.269 flat angles P-C4'-P energy: -16.596 tors. eta vs tors. theta energy: -39.592 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: 237 Temperature: 1.200000 Total energy: -347.980867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.980867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.052873 (E_RNA) where: Base-Base interactions energy: -231.549 where: short stacking energy: -92.357 Base-Backbone interact. energy: -0.502 local terms energy: -116.001857 where: bonds (distance) C4'-P energy: -20.935 bonds (distance) P-C4' energy: -28.326 flat angles C4'-P-C4' energy: -27.874 flat angles P-C4'-P energy: -16.455 tors. eta vs tors. theta energy: -22.411 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: 9 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -295.484509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.484509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.606208 (E_RNA) where: Base-Base interactions energy: -194.380 where: short stacking energy: -88.905 Base-Backbone interact. energy: -0.765 local terms energy: -100.461237 where: bonds (distance) C4'-P energy: -23.025 bonds (distance) P-C4' energy: -24.047 flat angles C4'-P-C4' energy: -19.780 flat angles P-C4'-P energy: -12.549 tors. eta vs tors. theta energy: -21.061 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: 5 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -282.340295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.340295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.624655 (E_RNA) where: Base-Base interactions energy: -177.887 where: short stacking energy: -79.531 Base-Backbone interact. energy: -1.234 local terms energy: -103.503809 where: bonds (distance) C4'-P energy: -22.785 bonds (distance) P-C4' energy: -15.985 flat angles C4'-P-C4' energy: -26.416 flat angles P-C4'-P energy: -17.256 tors. eta vs tors. theta energy: -21.062 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -295.479882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.479882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.574446 (E_RNA) where: Base-Base interactions energy: -195.848 where: short stacking energy: -93.987 Base-Backbone interact. energy: -0.081 local terms energy: -99.645236 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -18.601 flat angles C4'-P-C4' energy: -16.456 flat angles P-C4'-P energy: -11.438 tors. eta vs tors. theta energy: -26.356 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: 1 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -485.726238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.726238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.757328 (E_RNA) where: Base-Base interactions energy: -335.366 where: short stacking energy: -151.624 Base-Backbone interact. energy: -0.043 local terms energy: -150.348242 where: bonds (distance) C4'-P energy: -27.301 bonds (distance) P-C4' energy: -29.632 flat angles C4'-P-C4' energy: -29.309 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -43.540 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -479.031808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.031808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.106031 (E_RNA) where: Base-Base interactions energy: -323.800 where: short stacking energy: -151.585 Base-Backbone interact. energy: 0.385 local terms energy: -155.690162 where: bonds (distance) C4'-P energy: -28.593 bonds (distance) P-C4' energy: -27.368 flat angles C4'-P-C4' energy: -27.462 flat angles P-C4'-P energy: -24.896 tors. eta vs tors. theta energy: -47.372 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: 238 Temperature: 1.000000 Total energy: -473.433600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.433600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.464539 (E_RNA) where: Base-Base interactions energy: -320.648 where: short stacking energy: -141.763 Base-Backbone interact. energy: -0.085 local terms energy: -152.731044 where: bonds (distance) C4'-P energy: -27.673 bonds (distance) P-C4' energy: -27.917 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -43.297 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -466.941545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.941545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.117229 (E_RNA) where: Base-Base interactions energy: -327.494 where: short stacking energy: -149.263 Base-Backbone interact. energy: -0.661 local terms energy: -138.961800 where: bonds (distance) C4'-P energy: -21.584 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -28.919 flat angles P-C4'-P energy: -17.828 tors. eta vs tors. theta energy: -46.909 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -455.173421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.173421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.348997 (E_RNA) where: Base-Base interactions energy: -315.060 where: short stacking energy: -141.361 Base-Backbone interact. energy: -0.284 local terms energy: -140.004998 where: bonds (distance) C4'-P energy: -25.252 bonds (distance) P-C4' energy: -25.415 flat angles C4'-P-C4' energy: -27.746 flat angles P-C4'-P energy: -17.601 tors. eta vs tors. theta energy: -43.991 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: 7 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -410.108573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.108573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.265222 (E_RNA) where: Base-Base interactions energy: -280.122 where: short stacking energy: -133.959 Base-Backbone interact. energy: -0.538 local terms energy: -129.604473 where: bonds (distance) C4'-P energy: -22.655 bonds (distance) P-C4' energy: -23.924 flat angles C4'-P-C4' energy: -25.799 flat angles P-C4'-P energy: -14.599 tors. eta vs tors. theta energy: -42.627 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: 238 Temperature: 1.200000 Total energy: -326.676696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.676696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.747522 (E_RNA) where: Base-Base interactions energy: -215.399 where: short stacking energy: -82.344 Base-Backbone interact. energy: -0.498 local terms energy: -110.850931 where: bonds (distance) C4'-P energy: -24.857 bonds (distance) P-C4' energy: -19.184 flat angles C4'-P-C4' energy: -26.079 flat angles P-C4'-P energy: -23.086 tors. eta vs tors. theta energy: -17.645 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: 9 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -305.637040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.637040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.807902 (E_RNA) where: Base-Base interactions energy: -192.239 where: short stacking energy: -97.547 Base-Backbone interact. energy: -0.151 local terms energy: -113.418022 where: bonds (distance) C4'-P energy: -23.852 bonds (distance) P-C4' energy: -26.549 flat angles C4'-P-C4' energy: -21.345 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -21.233 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: 238 Temperature: 1.300000 Total energy: -317.031215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.031215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.269010 (E_RNA) where: Base-Base interactions energy: -212.392 where: short stacking energy: -92.650 Base-Backbone interact. energy: -0.263 local terms energy: -104.613583 where: bonds (distance) C4'-P energy: -19.794 bonds (distance) P-C4' energy: -24.027 flat angles C4'-P-C4' energy: -21.306 flat angles P-C4'-P energy: -16.378 tors. eta vs tors. theta energy: -23.108 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: 5 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -312.631169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.631169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.945578 (E_RNA) where: Base-Base interactions energy: -205.656 where: short stacking energy: -94.314 Base-Backbone interact. energy: -0.625 local terms energy: -106.664521 where: bonds (distance) C4'-P energy: -21.382 bonds (distance) P-C4' energy: -26.075 flat angles C4'-P-C4' energy: -23.875 flat angles P-C4'-P energy: -14.190 tors. eta vs tors. theta energy: -21.142 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -489.654657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.654657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.677553 (E_RNA) where: Base-Base interactions energy: -333.197 where: short stacking energy: -154.415 Base-Backbone interact. energy: -0.158 local terms energy: -156.322376 where: bonds (distance) C4'-P energy: -24.387 bonds (distance) P-C4' energy: -27.035 flat angles C4'-P-C4' energy: -33.415 flat angles P-C4'-P energy: -26.223 tors. eta vs tors. theta energy: -45.263 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -478.705011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.705011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.904957 (E_RNA) where: Base-Base interactions energy: -331.870 where: short stacking energy: -154.501 Base-Backbone interact. energy: -1.751 local terms energy: -145.284121 where: bonds (distance) C4'-P energy: -22.477 bonds (distance) P-C4' energy: -27.381 flat angles C4'-P-C4' energy: -29.755 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: -43.356 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -474.681978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.681978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.759844 (E_RNA) where: Base-Base interactions energy: -333.056 where: short stacking energy: -156.259 Base-Backbone interact. energy: -0.044 local terms energy: -141.659990 where: bonds (distance) C4'-P energy: -23.913 bonds (distance) P-C4' energy: -22.702 flat angles C4'-P-C4' energy: -30.429 flat angles P-C4'-P energy: -19.116 tors. eta vs tors. theta energy: -45.499 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -467.921925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.921925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.963904 (E_RNA) where: Base-Base interactions energy: -320.666 where: short stacking energy: -148.390 Base-Backbone interact. energy: -0.176 local terms energy: -147.121412 where: bonds (distance) C4'-P energy: -26.763 bonds (distance) P-C4' energy: -25.591 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -24.768 tors. eta vs tors. theta energy: -39.316 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -453.655911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.655911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.655911 (E_RNA) where: Base-Base interactions energy: -312.167 where: short stacking energy: -136.253 Base-Backbone interact. energy: -1.316 local terms energy: -140.172882 where: bonds (distance) C4'-P energy: -24.071 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -29.033 flat angles P-C4'-P energy: -24.132 tors. eta vs tors. theta energy: -37.827 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -406.989971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.989971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.082440 (E_RNA) where: Base-Base interactions energy: -271.378 where: short stacking energy: -114.702 Base-Backbone interact. energy: -0.272 local terms energy: -135.432092 where: bonds (distance) C4'-P energy: -29.421 bonds (distance) P-C4' energy: -27.548 flat angles C4'-P-C4' energy: -26.253 flat angles P-C4'-P energy: -17.644 tors. eta vs tors. theta energy: -34.567 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: 10 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -336.451298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.451298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.684582 (E_RNA) where: Base-Base interactions energy: -218.941 where: short stacking energy: -104.625 Base-Backbone interact. energy: -1.502 local terms energy: -116.241331 where: bonds (distance) C4'-P energy: -28.515 bonds (distance) P-C4' energy: -17.245 flat angles C4'-P-C4' energy: -23.412 flat angles P-C4'-P energy: -18.134 tors. eta vs tors. theta energy: -28.935 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -336.095132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.095132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.112948 (E_RNA) where: Base-Base interactions energy: -222.812 where: short stacking energy: -105.808 Base-Backbone interact. energy: -0.182 local terms energy: -113.118411 where: bonds (distance) C4'-P energy: -22.809 bonds (distance) P-C4' energy: -16.728 flat angles C4'-P-C4' energy: -27.132 flat angles P-C4'-P energy: -19.059 tors. eta vs tors. theta energy: -27.391 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -301.509460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.509460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.580214 (E_RNA) where: Base-Base interactions energy: -195.080 where: short stacking energy: -85.494 Base-Backbone interact. energy: -0.774 local terms energy: -105.726713 where: bonds (distance) C4'-P energy: -23.127 bonds (distance) P-C4' energy: -28.360 flat angles C4'-P-C4' energy: -24.535 flat angles P-C4'-P energy: -8.546 tors. eta vs tors. theta energy: -21.159 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: 5 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -301.226118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.226118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.366043 (E_RNA) where: Base-Base interactions energy: -198.945 where: short stacking energy: -92.479 Base-Backbone interact. energy: 0.220 local terms energy: -102.641010 where: bonds (distance) C4'-P energy: -22.808 bonds (distance) P-C4' energy: -27.877 flat angles C4'-P-C4' energy: -19.754 flat angles P-C4'-P energy: -14.954 tors. eta vs tors. theta energy: -17.247 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: 1 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -485.380685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.380685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.405228 (E_RNA) where: Base-Base interactions energy: -335.640 where: short stacking energy: -148.666 Base-Backbone interact. energy: -0.293 local terms energy: -149.472238 where: bonds (distance) C4'-P energy: -28.643 bonds (distance) P-C4' energy: -25.202 flat angles C4'-P-C4' energy: -29.998 flat angles P-C4'-P energy: -22.935 tors. eta vs tors. theta energy: -42.694 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: 240 Temperature: 0.950000 Total energy: -490.135489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.135489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.135489 (E_RNA) where: Base-Base interactions energy: -333.018 where: short stacking energy: -157.096 Base-Backbone interact. energy: -0.006 local terms energy: -157.111516 where: bonds (distance) C4'-P energy: -25.631 bonds (distance) P-C4' energy: -29.715 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -23.642 tors. eta vs tors. theta energy: -47.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -478.979886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.979886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.049307 (E_RNA) where: Base-Base interactions energy: -318.733 where: short stacking energy: -141.809 Base-Backbone interact. energy: -0.245 local terms energy: -160.071875 where: bonds (distance) C4'-P energy: -33.605 bonds (distance) P-C4' energy: -27.990 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -44.926 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: 4 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -465.990599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.990599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.011336 (E_RNA) where: Base-Base interactions energy: -325.818 where: short stacking energy: -141.507 Base-Backbone interact. energy: -0.332 local terms energy: -139.861604 where: bonds (distance) C4'-P energy: -26.920 bonds (distance) P-C4' energy: -27.312 flat angles C4'-P-C4' energy: -25.777 flat angles P-C4'-P energy: -19.363 tors. eta vs tors. theta energy: -40.489 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: 240 Temperature: 1.100000 Total energy: -437.525320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.525320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.770653 (E_RNA) where: Base-Base interactions energy: -299.561 where: short stacking energy: -141.434 Base-Backbone interact. energy: -0.012 local terms energy: -138.197204 where: bonds (distance) C4'-P energy: -24.143 bonds (distance) P-C4' energy: -26.405 flat angles C4'-P-C4' energy: -28.271 flat angles P-C4'-P energy: -20.304 tors. eta vs tors. theta energy: -39.075 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -441.235723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.235723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.506932 (E_RNA) where: Base-Base interactions energy: -302.211 where: short stacking energy: -146.182 Base-Backbone interact. energy: -0.008 local terms energy: -139.288075 where: bonds (distance) C4'-P energy: -23.943 bonds (distance) P-C4' energy: -25.204 flat angles C4'-P-C4' energy: -23.757 flat angles P-C4'-P energy: -22.919 tors. eta vs tors. theta energy: -43.464 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -339.691235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.691235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.807335 (E_RNA) where: Base-Base interactions energy: -219.520 where: short stacking energy: -102.459 Base-Backbone interact. energy: -0.431 local terms energy: -119.856345 where: bonds (distance) C4'-P energy: -15.325 bonds (distance) P-C4' energy: -29.947 flat angles C4'-P-C4' energy: -25.104 flat angles P-C4'-P energy: -26.429 tors. eta vs tors. theta energy: -23.050 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: 10 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -323.922389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.922389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.391654 (E_RNA) where: Base-Base interactions energy: -227.426 where: short stacking energy: -104.344 Base-Backbone interact. energy: -0.311 local terms energy: -96.654943 where: bonds (distance) C4'-P energy: -16.530 bonds (distance) P-C4' energy: -18.381 flat angles C4'-P-C4' energy: -22.783 flat angles P-C4'-P energy: -13.685 tors. eta vs tors. theta energy: -25.276 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: 9 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -325.356426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.356426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.424961 (E_RNA) where: Base-Base interactions energy: -205.441 where: short stacking energy: -84.280 Base-Backbone interact. energy: -0.520 local terms energy: -119.464392 where: bonds (distance) C4'-P energy: -25.189 bonds (distance) P-C4' energy: -31.557 flat angles C4'-P-C4' energy: -26.215 flat angles P-C4'-P energy: -20.690 tors. eta vs tors. theta energy: -15.814 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: 5 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -275.585363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.585363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.955923 (E_RNA) where: Base-Base interactions energy: -170.161 where: short stacking energy: -73.568 Base-Backbone interact. energy: 2.562 local terms energy: -108.357090 where: bonds (distance) C4'-P energy: -22.878 bonds (distance) P-C4' energy: -20.236 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -15.711 tors. eta vs tors. theta energy: -18.613 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: 1 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -483.375206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.375206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.569064 (E_RNA) where: Base-Base interactions energy: -328.727 where: short stacking energy: -155.343 Base-Backbone interact. energy: -0.366 local terms energy: -154.476645 where: bonds (distance) C4'-P energy: -25.090 bonds (distance) P-C4' energy: -29.769 flat angles C4'-P-C4' energy: -32.842 flat angles P-C4'-P energy: -24.236 tors. eta vs tors. theta energy: -42.539 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: 2, replica: 6 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -475.286439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.286439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.286836 (E_RNA) where: Base-Base interactions energy: -330.626 where: short stacking energy: -144.563 Base-Backbone interact. energy: -0.577 local terms energy: -144.083960 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -25.457 flat angles C4'-P-C4' energy: -29.179 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -44.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -479.897558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.897558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.907582 (E_RNA) where: Base-Base interactions energy: -325.280 where: short stacking energy: -154.178 Base-Backbone interact. energy: -0.066 local terms energy: -154.562206 where: bonds (distance) C4'-P energy: -22.406 bonds (distance) P-C4' energy: -27.997 flat angles C4'-P-C4' energy: -33.518 flat angles P-C4'-P energy: -25.801 tors. eta vs tors. theta energy: -44.840 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: 4 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -466.885288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.885288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.150930 (E_RNA) where: Base-Base interactions energy: -319.729 where: short stacking energy: -149.298 Base-Backbone interact. energy: -0.079 local terms energy: -147.343785 where: bonds (distance) C4'-P energy: -23.656 bonds (distance) P-C4' energy: -24.965 flat angles C4'-P-C4' energy: -32.137 flat angles P-C4'-P energy: -21.631 tors. eta vs tors. theta energy: -44.955 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -453.769795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.769795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.931623 (E_RNA) where: Base-Base interactions energy: -316.027 where: short stacking energy: -140.642 Base-Backbone interact. energy: -0.010 local terms energy: -137.894665 where: bonds (distance) C4'-P energy: -22.292 bonds (distance) P-C4' energy: -29.515 flat angles C4'-P-C4' energy: -25.087 flat angles P-C4'-P energy: -15.235 tors. eta vs tors. theta energy: -45.765 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: 8 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -348.448605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.448605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.448605 (E_RNA) where: Base-Base interactions energy: -224.967 where: short stacking energy: -100.253 Base-Backbone interact. energy: -0.441 local terms energy: -123.040562 where: bonds (distance) C4'-P energy: -28.494 bonds (distance) P-C4' energy: -22.094 flat angles C4'-P-C4' energy: -30.235 flat angles P-C4'-P energy: -15.210 tors. eta vs tors. theta energy: -27.007 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: 7, replica: 7 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -432.389851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.389851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.451484 (E_RNA) where: Base-Base interactions energy: -300.013 where: short stacking energy: -138.547 Base-Backbone interact. energy: 0.453 local terms energy: -132.891346 where: bonds (distance) C4'-P energy: -20.102 bonds (distance) P-C4' energy: -22.565 flat angles C4'-P-C4' energy: -26.874 flat angles P-C4'-P energy: -21.005 tors. eta vs tors. theta energy: -42.345 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: 9 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -349.261962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.261962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.261962 (E_RNA) where: Base-Base interactions energy: -224.542 where: short stacking energy: -98.614 Base-Backbone interact. energy: -0.124 local terms energy: -124.595924 where: bonds (distance) C4'-P energy: -28.817 bonds (distance) P-C4' energy: -27.141 flat angles C4'-P-C4' energy: -26.834 flat angles P-C4'-P energy: -13.469 tors. eta vs tors. theta energy: -28.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -293.684872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.684872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.935086 (E_RNA) where: Base-Base interactions energy: -193.909 where: short stacking energy: -87.123 Base-Backbone interact. energy: 1.333 local terms energy: -101.359598 where: bonds (distance) C4'-P energy: -17.188 bonds (distance) P-C4' energy: -19.565 flat angles C4'-P-C4' energy: -25.335 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: -16.251 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: 5 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -278.567956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.567956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.748352 (E_RNA) where: Base-Base interactions energy: -174.511 where: short stacking energy: -87.329 Base-Backbone interact. energy: -0.656 local terms energy: -103.581203 where: bonds (distance) C4'-P energy: -20.679 bonds (distance) P-C4' energy: -26.057 flat angles C4'-P-C4' energy: -22.583 flat angles P-C4'-P energy: -14.758 tors. eta vs tors. theta energy: -19.504 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: 6 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -486.178795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.178795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.234894 (E_RNA) where: Base-Base interactions energy: -323.659 where: short stacking energy: -146.911 Base-Backbone interact. energy: -0.068 local terms energy: -162.507262 where: bonds (distance) C4'-P energy: -28.861 bonds (distance) P-C4' energy: -30.211 flat angles C4'-P-C4' energy: -33.903 flat angles P-C4'-P energy: -27.423 tors. eta vs tors. theta energy: -42.109 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -480.969172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.969172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.088204 (E_RNA) where: Base-Base interactions energy: -337.318 where: short stacking energy: -157.426 Base-Backbone interact. energy: 1.570 local terms energy: -145.340442 where: bonds (distance) C4'-P energy: -27.711 bonds (distance) P-C4' energy: -24.876 flat angles C4'-P-C4' energy: -28.948 flat angles P-C4'-P energy: -19.934 tors. eta vs tors. theta energy: -43.871 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: 3 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -474.691347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.691347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.760757 (E_RNA) where: Base-Base interactions energy: -322.948 where: short stacking energy: -149.887 Base-Backbone interact. energy: -0.268 local terms energy: -151.544534 where: bonds (distance) C4'-P energy: -27.306 bonds (distance) P-C4' energy: -26.616 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -44.135 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: 4 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -463.760015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.760015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.891910 (E_RNA) where: Base-Base interactions energy: -319.325 where: short stacking energy: -149.844 Base-Backbone interact. energy: -0.215 local terms energy: -144.352015 where: bonds (distance) C4'-P energy: -26.888 bonds (distance) P-C4' energy: -20.863 flat angles C4'-P-C4' energy: -31.383 flat angles P-C4'-P energy: -20.338 tors. eta vs tors. theta energy: -44.880 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -453.316801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.316801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.504332 (E_RNA) where: Base-Base interactions energy: -314.431 where: short stacking energy: -144.402 Base-Backbone interact. energy: -0.851 local terms energy: -138.222490 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -27.020 flat angles C4'-P-C4' energy: -27.526 flat angles P-C4'-P energy: -20.342 tors. eta vs tors. theta energy: -42.342 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -351.006691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.006691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.029361 (E_RNA) where: Base-Base interactions energy: -229.991 where: short stacking energy: -104.303 Base-Backbone interact. energy: -0.193 local terms energy: -120.845728 where: bonds (distance) C4'-P energy: -25.541 bonds (distance) P-C4' energy: -28.161 flat angles C4'-P-C4' energy: -21.703 flat angles P-C4'-P energy: -17.198 tors. eta vs tors. theta energy: -28.242 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -437.891065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.891065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.014732 (E_RNA) where: Base-Base interactions energy: -299.329 where: short stacking energy: -129.010 Base-Backbone interact. energy: 0.713 local terms energy: -139.398302 where: bonds (distance) C4'-P energy: -25.073 bonds (distance) P-C4' energy: -25.956 flat angles C4'-P-C4' energy: -28.903 flat angles P-C4'-P energy: -18.945 tors. eta vs tors. theta energy: -40.522 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: 242 Temperature: 1.250000 Total energy: -357.429203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.429203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.434589 (E_RNA) where: Base-Base interactions energy: -231.511 where: short stacking energy: -102.466 Base-Backbone interact. energy: 0.449 local terms energy: -126.372598 where: bonds (distance) C4'-P energy: -31.068 bonds (distance) P-C4' energy: -24.519 flat angles C4'-P-C4' energy: -27.513 flat angles P-C4'-P energy: -13.290 tors. eta vs tors. theta energy: -29.983 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: 5 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -276.864390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.864390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.880416 (E_RNA) where: Base-Base interactions energy: -175.180 where: short stacking energy: -75.559 Base-Backbone interact. energy: -0.330 local terms energy: -101.370669 where: bonds (distance) C4'-P energy: -19.425 bonds (distance) P-C4' energy: -25.785 flat angles C4'-P-C4' energy: -25.006 flat angles P-C4'-P energy: -16.898 tors. eta vs tors. theta energy: -14.257 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -303.180737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.180737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.388729 (E_RNA) where: Base-Base interactions energy: -211.352 where: short stacking energy: -94.168 Base-Backbone interact. energy: -0.314 local terms energy: -91.722809 where: bonds (distance) C4'-P energy: -13.594 bonds (distance) P-C4' energy: -18.070 flat angles C4'-P-C4' energy: -25.186 flat angles P-C4'-P energy: -15.098 tors. eta vs tors. theta energy: -19.774 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: 1, replica: 6 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -498.696201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.696201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.724882 (E_RNA) where: Base-Base interactions energy: -337.690 where: short stacking energy: -155.203 Base-Backbone interact. energy: -0.125 local terms energy: -160.910624 where: bonds (distance) C4'-P energy: -29.673 bonds (distance) P-C4' energy: -29.607 flat angles C4'-P-C4' energy: -31.966 flat angles P-C4'-P energy: -21.842 tors. eta vs tors. theta energy: -47.823 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -476.946040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.946040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.984266 (E_RNA) where: Base-Base interactions energy: -324.971 where: short stacking energy: -153.926 Base-Backbone interact. energy: -0.054 local terms energy: -151.959357 where: bonds (distance) C4'-P energy: -28.964 bonds (distance) P-C4' energy: -28.876 flat angles C4'-P-C4' energy: -28.076 flat angles P-C4'-P energy: -21.464 tors. eta vs tors. theta energy: -44.578 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: 1 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -484.327916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.327916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.343809 (E_RNA) where: Base-Base interactions energy: -335.128 where: short stacking energy: -146.398 Base-Backbone interact. energy: -0.911 local terms energy: -148.304750 where: bonds (distance) C4'-P energy: -23.799 bonds (distance) P-C4' energy: -23.519 flat angles C4'-P-C4' energy: -32.883 flat angles P-C4'-P energy: -22.577 tors. eta vs tors. theta energy: -45.527 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -474.382495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.382495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.762266 (E_RNA) where: Base-Base interactions energy: -327.088 where: short stacking energy: -147.354 Base-Backbone interact. energy: -0.237 local terms energy: -147.437414 where: bonds (distance) C4'-P energy: -22.663 bonds (distance) P-C4' energy: -26.314 flat angles C4'-P-C4' energy: -29.366 flat angles P-C4'-P energy: -22.773 tors. eta vs tors. theta energy: -46.320 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: 5, replica: 2 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -467.926405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.926405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.358650 (E_RNA) where: Base-Base interactions energy: -320.167 where: short stacking energy: -139.194 Base-Backbone interact. energy: -0.024 local terms energy: -148.168142 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -30.633 flat angles P-C4'-P energy: -23.027 tors. eta vs tors. theta energy: -47.029 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -443.417858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.417858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.641939 (E_RNA) where: Base-Base interactions energy: -309.817 where: short stacking energy: -131.673 Base-Backbone interact. energy: -0.047 local terms energy: -133.778272 where: bonds (distance) C4'-P energy: -22.325 bonds (distance) P-C4' energy: -26.225 flat angles C4'-P-C4' energy: -28.428 flat angles P-C4'-P energy: -16.329 tors. eta vs tors. theta energy: -40.471 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: 8 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -342.005612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.005612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.136420 (E_RNA) where: Base-Base interactions energy: -214.189 where: short stacking energy: -102.011 Base-Backbone interact. energy: -0.734 local terms energy: -127.213430 where: bonds (distance) C4'-P energy: -23.538 bonds (distance) P-C4' energy: -26.181 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -20.673 tors. eta vs tors. theta energy: -26.263 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -360.732335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.732335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.175121 (E_RNA) where: Base-Base interactions energy: -250.435 where: short stacking energy: -108.519 Base-Backbone interact. energy: -1.152 local terms energy: -109.587813 where: bonds (distance) C4'-P energy: -20.413 bonds (distance) P-C4' energy: -16.624 flat angles C4'-P-C4' energy: -20.171 flat angles P-C4'-P energy: -15.398 tors. eta vs tors. theta energy: -36.982 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -290.408464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.408464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.455966 (E_RNA) where: Base-Base interactions energy: -182.203 where: short stacking energy: -84.013 Base-Backbone interact. energy: -0.257 local terms energy: -107.996647 where: bonds (distance) C4'-P energy: -18.305 bonds (distance) P-C4' energy: -21.763 flat angles C4'-P-C4' energy: -31.526 flat angles P-C4'-P energy: -16.049 tors. eta vs tors. theta energy: -20.355 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: 10, replica: 10 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -318.007073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.007073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.087825 (E_RNA) where: Base-Base interactions energy: -203.509 where: short stacking energy: -82.127 Base-Backbone interact. energy: -0.282 local terms energy: -114.297012 where: bonds (distance) C4'-P energy: -20.451 bonds (distance) P-C4' energy: -30.076 flat angles C4'-P-C4' energy: -27.671 flat angles P-C4'-P energy: -15.001 tors. eta vs tors. theta energy: -21.098 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: 244 Temperature: 0.900000 Total energy: -487.799020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.799020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.808337 (E_RNA) where: Base-Base interactions energy: -332.882 where: short stacking energy: -150.639 Base-Backbone interact. energy: -0.066 local terms energy: -154.860254 where: bonds (distance) C4'-P energy: -25.517 bonds (distance) P-C4' energy: -31.321 flat angles C4'-P-C4' energy: -28.274 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -46.072 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -491.146324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.146324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.208945 (E_RNA) where: Base-Base interactions energy: -339.887 where: short stacking energy: -157.826 Base-Backbone interact. energy: -0.014 local terms energy: -151.307842 where: bonds (distance) C4'-P energy: -27.135 bonds (distance) P-C4' energy: -27.158 flat angles C4'-P-C4' energy: -33.030 flat angles P-C4'-P energy: -18.830 tors. eta vs tors. theta energy: -45.154 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: 4 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -479.756833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.756833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.879927 (E_RNA) where: Base-Base interactions energy: -330.217 where: short stacking energy: -149.324 Base-Backbone interact. energy: -0.067 local terms energy: -149.596364 where: bonds (distance) C4'-P energy: -27.810 bonds (distance) P-C4' energy: -24.794 flat angles C4'-P-C4' energy: -30.443 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -42.508 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -464.628975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.628975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.696735 (E_RNA) where: Base-Base interactions energy: -316.181 where: short stacking energy: -150.868 Base-Backbone interact. energy: -0.013 local terms energy: -148.502298 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -30.171 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -19.757 tors. eta vs tors. theta energy: -45.532 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: 2 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -457.477712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.477712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.713621 (E_RNA) where: Base-Base interactions energy: -317.130 where: short stacking energy: -145.484 Base-Backbone interact. energy: -0.058 local terms energy: -140.526262 where: bonds (distance) C4'-P energy: -23.104 bonds (distance) P-C4' energy: -27.785 flat angles C4'-P-C4' energy: -28.233 flat angles P-C4'-P energy: -17.566 tors. eta vs tors. theta energy: -43.838 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: 244 Temperature: 1.150000 Total energy: -437.356502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.356502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.362140 (E_RNA) where: Base-Base interactions energy: -309.055 where: short stacking energy: -144.957 Base-Backbone interact. energy: -1.203 local terms energy: -127.103658 where: bonds (distance) C4'-P energy: -18.726 bonds (distance) P-C4' energy: -21.717 flat angles C4'-P-C4' energy: -27.925 flat angles P-C4'-P energy: -19.549 tors. eta vs tors. theta energy: -39.187 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: 7, replica: 9 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -390.459167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.459167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.589780 (E_RNA) where: Base-Base interactions energy: -272.418 where: short stacking energy: -118.097 Base-Backbone interact. energy: 1.308 local terms energy: -119.480288 where: bonds (distance) C4'-P energy: -21.513 bonds (distance) P-C4' energy: -28.646 flat angles C4'-P-C4' energy: -25.558 flat angles P-C4'-P energy: -14.541 tors. eta vs tors. theta energy: -29.223 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -335.948637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.948637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.008629 (E_RNA) where: Base-Base interactions energy: -224.615 where: short stacking energy: -100.991 Base-Backbone interact. energy: -1.159 local terms energy: -110.235258 where: bonds (distance) C4'-P energy: -19.286 bonds (distance) P-C4' energy: -20.843 flat angles C4'-P-C4' energy: -28.133 flat angles P-C4'-P energy: -17.420 tors. eta vs tors. theta energy: -24.554 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: 244 Temperature: 1.300000 Total energy: -318.541858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.541858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.578471 (E_RNA) where: Base-Base interactions energy: -213.344 where: short stacking energy: -97.431 Base-Backbone interact. energy: -0.803 local terms energy: -104.431631 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -29.010 flat angles C4'-P-C4' energy: -13.247 flat angles P-C4'-P energy: -16.761 tors. eta vs tors. theta energy: -23.950 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: 10, replica: 5 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -269.771562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.771562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.990175 (E_RNA) where: Base-Base interactions energy: -179.634 where: short stacking energy: -82.300 Base-Backbone interact. energy: -0.084 local terms energy: -90.272899 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -14.486 flat angles P-C4'-P energy: -11.517 tors. eta vs tors. theta energy: -15.797 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -498.101083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.101083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.114681 (E_RNA) where: Base-Base interactions energy: -345.135 where: short stacking energy: -156.251 Base-Backbone interact. energy: -0.099 local terms energy: -152.879911 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -31.503 flat angles C4'-P-C4' energy: -32.700 flat angles P-C4'-P energy: -15.573 tors. eta vs tors. theta energy: -47.656 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: 245 Temperature: 0.950000 Total energy: -493.269272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.269272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.319671 (E_RNA) where: Base-Base interactions energy: -336.301 where: short stacking energy: -152.656 Base-Backbone interact. energy: -0.006 local terms energy: -157.012772 where: bonds (distance) C4'-P energy: -30.087 bonds (distance) P-C4' energy: -28.700 flat angles C4'-P-C4' energy: -30.909 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: -45.540 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: 245 Temperature: 1.000000 Total energy: -473.846914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.846914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.993065 (E_RNA) where: Base-Base interactions energy: -324.013 where: short stacking energy: -147.926 Base-Backbone interact. energy: -0.015 local terms energy: -149.965215 where: bonds (distance) C4'-P energy: -31.395 bonds (distance) P-C4' energy: -27.316 flat angles C4'-P-C4' energy: -31.900 flat angles P-C4'-P energy: -18.287 tors. eta vs tors. theta energy: -41.068 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: 1 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -466.502150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.502150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.511667 (E_RNA) where: Base-Base interactions energy: -318.008 where: short stacking energy: -146.364 Base-Backbone interact. energy: -0.005 local terms energy: -148.498591 where: bonds (distance) C4'-P energy: -29.831 bonds (distance) P-C4' energy: -23.220 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -43.503 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -448.276352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.276352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.276352 (E_RNA) where: Base-Base interactions energy: -304.556 where: short stacking energy: -127.335 Base-Backbone interact. energy: -0.020 local terms energy: -143.699859 where: bonds (distance) C4'-P energy: -29.036 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -27.094 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -38.130 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -418.755137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.755137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.877171 (E_RNA) where: Base-Base interactions energy: -296.941 where: short stacking energy: -137.634 Base-Backbone interact. energy: -0.173 local terms energy: -121.763095 where: bonds (distance) C4'-P energy: -20.061 bonds (distance) P-C4' energy: -20.270 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -18.104 tors. eta vs tors. theta energy: -32.841 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -404.204027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.204027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.468874 (E_RNA) where: Base-Base interactions energy: -272.942 where: short stacking energy: -128.796 Base-Backbone interact. energy: -0.074 local terms energy: -131.453603 where: bonds (distance) C4'-P energy: -16.436 bonds (distance) P-C4' energy: -24.112 flat angles C4'-P-C4' energy: -29.409 flat angles P-C4'-P energy: -23.291 tors. eta vs tors. theta energy: -38.206 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: 10 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -301.727947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.727947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.019090 (E_RNA) where: Base-Base interactions energy: -208.583 where: short stacking energy: -85.669 Base-Backbone interact. energy: -0.206 local terms energy: -93.230528 where: bonds (distance) C4'-P energy: -21.020 bonds (distance) P-C4' energy: -24.186 flat angles C4'-P-C4' energy: -18.618 flat angles P-C4'-P energy: -9.347 tors. eta vs tors. theta energy: -20.060 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -325.530460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.530460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.764721 (E_RNA) where: Base-Base interactions energy: -224.131 where: short stacking energy: -106.424 Base-Backbone interact. energy: -0.240 local terms energy: -101.393817 where: bonds (distance) C4'-P energy: -13.308 bonds (distance) P-C4' energy: -25.777 flat angles C4'-P-C4' energy: -24.523 flat angles P-C4'-P energy: -7.150 tors. eta vs tors. theta energy: -30.636 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: 10, replica: 5 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -269.778599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.778599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.053938 (E_RNA) where: Base-Base interactions energy: -173.646 where: short stacking energy: -85.453 Base-Backbone interact. energy: 0.187 local terms energy: -96.594436 where: bonds (distance) C4'-P energy: -18.907 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -25.530 flat angles P-C4'-P energy: -13.364 tors. eta vs tors. theta energy: -10.901 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -500.268520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.268520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.348675 (E_RNA) where: Base-Base interactions energy: -339.487 where: short stacking energy: -159.430 Base-Backbone interact. energy: -0.427 local terms energy: -160.435512 where: bonds (distance) C4'-P energy: -29.329 bonds (distance) P-C4' energy: -30.508 flat angles C4'-P-C4' energy: -31.169 flat angles P-C4'-P energy: -23.319 tors. eta vs tors. theta energy: -46.109 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: 4 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -482.458066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.458066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.583306 (E_RNA) where: Base-Base interactions energy: -329.359 where: short stacking energy: -145.805 Base-Backbone interact. energy: -0.279 local terms energy: -152.945343 where: bonds (distance) C4'-P energy: -24.495 bonds (distance) P-C4' energy: -27.161 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -46.427 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: 1 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -466.855787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.855787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.875041 (E_RNA) where: Base-Base interactions energy: -317.276 where: short stacking energy: -146.343 Base-Backbone interact. energy: -0.008 local terms energy: -149.590825 where: bonds (distance) C4'-P energy: -25.501 bonds (distance) P-C4' energy: -30.478 flat angles C4'-P-C4' energy: -29.968 flat angles P-C4'-P energy: -19.571 tors. eta vs tors. theta energy: -44.072 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -470.818924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.818924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.951448 (E_RNA) where: Base-Base interactions energy: -324.140 where: short stacking energy: -148.156 Base-Backbone interact. energy: -0.002 local terms energy: -146.809624 where: bonds (distance) C4'-P energy: -27.993 bonds (distance) P-C4' energy: -20.588 flat angles C4'-P-C4' energy: -32.528 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -41.590 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -452.594353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.594353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.599492 (E_RNA) where: Base-Base interactions energy: -322.380 where: short stacking energy: -149.508 Base-Backbone interact. energy: -0.195 local terms energy: -130.024297 where: bonds (distance) C4'-P energy: -20.029 bonds (distance) P-C4' energy: -18.248 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -18.107 tors. eta vs tors. theta energy: -43.457 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -421.986068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.986068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.133502 (E_RNA) where: Base-Base interactions energy: -291.576 where: short stacking energy: -125.363 Base-Backbone interact. energy: -0.062 local terms energy: -130.495672 where: bonds (distance) C4'-P energy: -25.242 bonds (distance) P-C4' energy: -30.306 flat angles C4'-P-C4' energy: -22.732 flat angles P-C4'-P energy: -17.959 tors. eta vs tors. theta energy: -34.258 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: 7 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -402.987350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.987350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.987350 (E_RNA) where: Base-Base interactions energy: -274.447 where: short stacking energy: -130.936 Base-Backbone interact. energy: -0.215 local terms energy: -128.325327 where: bonds (distance) C4'-P energy: -22.564 bonds (distance) P-C4' energy: -20.601 flat angles C4'-P-C4' energy: -27.431 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -36.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -312.582938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.582938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.859752 (E_RNA) where: Base-Base interactions energy: -207.715 where: short stacking energy: -89.055 Base-Backbone interact. energy: -0.119 local terms energy: -105.025769 where: bonds (distance) C4'-P energy: -21.985 bonds (distance) P-C4' energy: -25.286 flat angles C4'-P-C4' energy: -27.265 flat angles P-C4'-P energy: -10.256 tors. eta vs tors. theta energy: -20.233 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -285.499683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.499683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.578042 (E_RNA) where: Base-Base interactions energy: -181.124 where: short stacking energy: -83.397 Base-Backbone interact. energy: -1.042 local terms energy: -103.411987 where: bonds (distance) C4'-P energy: -26.325 bonds (distance) P-C4' energy: -25.690 flat angles C4'-P-C4' energy: -27.351 flat angles P-C4'-P energy: -11.781 tors. eta vs tors. theta energy: -12.266 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -316.152394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.152394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.329261 (E_RNA) where: Base-Base interactions energy: -217.873 where: short stacking energy: -85.911 Base-Backbone interact. energy: -0.071 local terms energy: -98.385186 where: bonds (distance) C4'-P energy: -12.083 bonds (distance) P-C4' energy: -21.968 flat angles C4'-P-C4' energy: -24.511 flat angles P-C4'-P energy: -17.110 tors. eta vs tors. theta energy: -22.713 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: 3 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -494.433536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.433536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.435692 (E_RNA) where: Base-Base interactions energy: -331.043 where: short stacking energy: -157.271 Base-Backbone interact. energy: -0.143 local terms energy: -163.250042 where: bonds (distance) C4'-P energy: -30.896 bonds (distance) P-C4' energy: -30.396 flat angles C4'-P-C4' energy: -34.283 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: -44.724 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: 247 Temperature: 0.950000 Total energy: -482.778335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.778335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.931343 (E_RNA) where: Base-Base interactions energy: -336.651 where: short stacking energy: -156.967 Base-Backbone interact. energy: -0.002 local terms energy: -146.277870 where: bonds (distance) C4'-P energy: -23.768 bonds (distance) P-C4' energy: -26.948 flat angles C4'-P-C4' energy: -29.372 flat angles P-C4'-P energy: -21.888 tors. eta vs tors. theta energy: -44.301 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -474.258101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.258101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.480217 (E_RNA) where: Base-Base interactions energy: -323.356 where: short stacking energy: -148.685 Base-Backbone interact. energy: 0.150 local terms energy: -151.274391 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -25.116 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -46.791 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: 2 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -449.373544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.373544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.449090 (E_RNA) where: Base-Base interactions energy: -318.201 where: short stacking energy: -140.914 Base-Backbone interact. energy: -0.238 local terms energy: -131.009379 where: bonds (distance) C4'-P energy: -19.185 bonds (distance) P-C4' energy: -23.032 flat angles C4'-P-C4' energy: -29.252 flat angles P-C4'-P energy: -21.337 tors. eta vs tors. theta energy: -38.204 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -460.752438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.752438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.810494 (E_RNA) where: Base-Base interactions energy: -322.616 where: short stacking energy: -149.588 Base-Backbone interact. energy: -0.205 local terms energy: -137.989657 where: bonds (distance) C4'-P energy: -25.628 bonds (distance) P-C4' energy: -21.268 flat angles C4'-P-C4' energy: -29.988 flat angles P-C4'-P energy: -16.010 tors. eta vs tors. theta energy: -45.096 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: 9 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -390.808948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.808948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.131418 (E_RNA) where: Base-Base interactions energy: -257.344 where: short stacking energy: -119.308 Base-Backbone interact. energy: -0.103 local terms energy: -133.683770 where: bonds (distance) C4'-P energy: -15.799 bonds (distance) P-C4' energy: -27.853 flat angles C4'-P-C4' energy: -30.868 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -36.498 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -352.033630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.033630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.164355 (E_RNA) where: Base-Base interactions energy: -237.549 where: short stacking energy: -97.916 Base-Backbone interact. energy: 0.070 local terms energy: -114.684773 where: bonds (distance) C4'-P energy: -21.873 bonds (distance) P-C4' energy: -23.499 flat angles C4'-P-C4' energy: -28.539 flat angles P-C4'-P energy: -18.803 tors. eta vs tors. theta energy: -21.971 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: 10 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -305.609830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.609830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.799888 (E_RNA) where: Base-Base interactions energy: -202.689 where: short stacking energy: -94.838 Base-Backbone interact. energy: -0.268 local terms energy: -102.843178 where: bonds (distance) C4'-P energy: -19.667 bonds (distance) P-C4' energy: -26.021 flat angles C4'-P-C4' energy: -22.923 flat angles P-C4'-P energy: -18.230 tors. eta vs tors. theta energy: -16.003 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -283.128134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.128134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.162192 (E_RNA) where: Base-Base interactions energy: -177.727 where: short stacking energy: -75.711 Base-Backbone interact. energy: -1.386 local terms energy: -104.048921 where: bonds (distance) C4'-P energy: -26.186 bonds (distance) P-C4' energy: -24.214 flat angles C4'-P-C4' energy: -22.854 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: -12.112 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -309.640030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.640030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.856903 (E_RNA) where: Base-Base interactions energy: -208.597 where: short stacking energy: -95.215 Base-Backbone interact. energy: -0.406 local terms energy: -100.853384 where: bonds (distance) C4'-P energy: -19.403 bonds (distance) P-C4' energy: -19.246 flat angles C4'-P-C4' energy: -25.012 flat angles P-C4'-P energy: -9.667 tors. eta vs tors. theta energy: -27.526 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: 248 Temperature: 0.900000 Total energy: -481.203595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.203595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.286424 (E_RNA) where: Base-Base interactions energy: -332.862 where: short stacking energy: -156.570 Base-Backbone interact. energy: -0.621 local terms energy: -147.803815 where: bonds (distance) C4'-P energy: -24.705 bonds (distance) P-C4' energy: -27.328 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -20.263 tors. eta vs tors. theta energy: -44.262 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -489.272295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.272295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.359239 (E_RNA) where: Base-Base interactions energy: -334.432 where: short stacking energy: -152.697 Base-Backbone interact. energy: -0.003 local terms energy: -154.924994 where: bonds (distance) C4'-P energy: -24.171 bonds (distance) P-C4' energy: -29.550 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -25.323 tors. eta vs tors. theta energy: -44.186 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -451.172959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.172959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.310074 (E_RNA) where: Base-Base interactions energy: -305.784 where: short stacking energy: -133.148 Base-Backbone interact. energy: -0.138 local terms energy: -145.387532 where: bonds (distance) C4'-P energy: -29.064 bonds (distance) P-C4' energy: -29.343 flat angles C4'-P-C4' energy: -23.679 flat angles P-C4'-P energy: -21.966 tors. eta vs tors. theta energy: -41.336 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -463.415548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.415548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.491553 (E_RNA) where: Base-Base interactions energy: -319.504 where: short stacking energy: -149.190 Base-Backbone interact. energy: -0.027 local terms energy: -143.960584 where: bonds (distance) C4'-P energy: -25.957 bonds (distance) P-C4' energy: -25.073 flat angles C4'-P-C4' energy: -28.237 flat angles P-C4'-P energy: -22.733 tors. eta vs tors. theta energy: -41.961 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -398.662324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.662324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.709077 (E_RNA) where: Base-Base interactions energy: -270.564 where: short stacking energy: -121.495 Base-Backbone interact. energy: -0.958 local terms energy: -127.186645 where: bonds (distance) C4'-P energy: -27.348 bonds (distance) P-C4' energy: -27.095 flat angles C4'-P-C4' energy: -26.913 flat angles P-C4'-P energy: -16.376 tors. eta vs tors. theta energy: -29.455 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: 248 Temperature: 1.150000 Total energy: -415.251990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.251990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.361186 (E_RNA) where: Base-Base interactions energy: -277.694 where: short stacking energy: -133.066 Base-Backbone interact. energy: -0.491 local terms energy: -137.176623 where: bonds (distance) C4'-P energy: -22.644 bonds (distance) P-C4' energy: -29.784 flat angles C4'-P-C4' energy: -29.074 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -34.306 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: 7 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -355.677623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.677623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.980620 (E_RNA) where: Base-Base interactions energy: -233.476 where: short stacking energy: -112.219 Base-Backbone interact. energy: -0.103 local terms energy: -122.401608 where: bonds (distance) C4'-P energy: -26.055 bonds (distance) P-C4' energy: -22.971 flat angles C4'-P-C4' energy: -27.083 flat angles P-C4'-P energy: -17.311 tors. eta vs tors. theta energy: -28.982 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -329.496558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.496558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.496558 (E_RNA) where: Base-Base interactions energy: -219.179 where: short stacking energy: -103.870 Base-Backbone interact. energy: -0.077 local terms energy: -110.240116 where: bonds (distance) C4'-P energy: -22.222 bonds (distance) P-C4' energy: -25.456 flat angles C4'-P-C4' energy: -20.438 flat angles P-C4'-P energy: -18.816 tors. eta vs tors. theta energy: -23.308 Dist. restrs. and SS energy: 0.000 (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: 248 Temperature: 1.300000 Total energy: -311.592576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.592576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.970160 (E_RNA) where: Base-Base interactions energy: -191.209 where: short stacking energy: -91.166 Base-Backbone interact. energy: -1.040 local terms energy: -119.721580 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -25.038 flat angles C4'-P-C4' energy: -24.698 flat angles P-C4'-P energy: -23.398 tors. eta vs tors. theta energy: -21.904 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -273.818477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.818477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.887664 (E_RNA) where: Base-Base interactions energy: -178.462 where: short stacking energy: -84.183 Base-Backbone interact. energy: -0.692 local terms energy: -94.733516 where: bonds (distance) C4'-P energy: -19.000 bonds (distance) P-C4' energy: -25.775 flat angles C4'-P-C4' energy: -21.562 flat angles P-C4'-P energy: -17.410 tors. eta vs tors. theta energy: -10.986 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: 1, replica: 4 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -486.659429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.659429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.721881 (E_RNA) where: Base-Base interactions energy: -327.471 where: short stacking energy: -150.300 Base-Backbone interact. energy: -0.722 local terms energy: -158.528697 where: bonds (distance) C4'-P energy: -27.915 bonds (distance) P-C4' energy: -26.808 flat angles C4'-P-C4' energy: -33.910 flat angles P-C4'-P energy: -24.492 tors. eta vs tors. theta energy: -45.404 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: 249 Temperature: 0.950000 Total energy: -473.197526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.197526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.224175 (E_RNA) where: Base-Base interactions energy: -321.471 where: short stacking energy: -152.093 Base-Backbone interact. energy: -1.144 local terms energy: -150.608769 where: bonds (distance) C4'-P energy: -20.119 bonds (distance) P-C4' energy: -29.858 flat angles C4'-P-C4' energy: -28.734 flat angles P-C4'-P energy: -27.093 tors. eta vs tors. theta energy: -44.806 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: 2 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -479.048565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.048565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.154266 (E_RNA) where: Base-Base interactions energy: -332.849 where: short stacking energy: -151.316 Base-Backbone interact. energy: -0.026 local terms energy: -146.279916 where: bonds (distance) C4'-P energy: -23.764 bonds (distance) P-C4' energy: -26.313 flat angles C4'-P-C4' energy: -30.708 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -45.120 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -464.374744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.374744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.428263 (E_RNA) where: Base-Base interactions energy: -319.612 where: short stacking energy: -143.677 Base-Backbone interact. energy: 1.499 local terms energy: -146.315570 where: bonds (distance) C4'-P energy: -27.229 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -30.910 flat angles P-C4'-P energy: -23.930 tors. eta vs tors. theta energy: -41.177 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -389.591723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.591723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.623942 (E_RNA) where: Base-Base interactions energy: -262.917 where: short stacking energy: -118.577 Base-Backbone interact. energy: -0.696 local terms energy: -126.010553 where: bonds (distance) C4'-P energy: -22.979 bonds (distance) P-C4' energy: -23.090 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -17.412 tors. eta vs tors. theta energy: -30.214 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -363.172999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.172999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.238088 (E_RNA) where: Base-Base interactions energy: -234.908 where: short stacking energy: -113.960 Base-Backbone interact. energy: -0.780 local terms energy: -127.549626 where: bonds (distance) C4'-P energy: -22.207 bonds (distance) P-C4' energy: -24.737 flat angles C4'-P-C4' energy: -29.171 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -31.212 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: 249 Temperature: 1.200000 Total energy: -394.749191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.749191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.795302 (E_RNA) where: Base-Base interactions energy: -259.797 where: short stacking energy: -115.544 Base-Backbone interact. energy: -0.214 local terms energy: -134.784773 where: bonds (distance) C4'-P energy: -23.698 bonds (distance) P-C4' energy: -29.398 flat angles C4'-P-C4' energy: -25.905 flat angles P-C4'-P energy: -20.759 tors. eta vs tors. theta energy: -35.025 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -303.443208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.443208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.647431 (E_RNA) where: Base-Base interactions energy: -191.785 where: short stacking energy: -94.184 Base-Backbone interact. energy: -0.377 local terms energy: -111.485552 where: bonds (distance) C4'-P energy: -18.686 bonds (distance) P-C4' energy: -27.618 flat angles C4'-P-C4' energy: -28.822 flat angles P-C4'-P energy: -12.006 tors. eta vs tors. theta energy: -24.354 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -335.929080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.929080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.059883 (E_RNA) where: Base-Base interactions energy: -227.270 where: short stacking energy: -101.505 Base-Backbone interact. energy: -0.337 local terms energy: -108.452779 where: bonds (distance) C4'-P energy: -18.244 bonds (distance) P-C4' energy: -23.736 flat angles C4'-P-C4' energy: -22.679 flat angles P-C4'-P energy: -21.020 tors. eta vs tors. theta energy: -22.773 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -271.088775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.088775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.092245 (E_RNA) where: Base-Base interactions energy: -182.655 where: short stacking energy: -78.666 Base-Backbone interact. energy: 0.370 local terms energy: -88.807751 where: bonds (distance) C4'-P energy: -21.053 bonds (distance) P-C4' energy: -20.030 flat angles C4'-P-C4' energy: -22.780 flat angles P-C4'-P energy: -15.729 tors. eta vs tors. theta energy: -9.216 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: 250 Temperature: 0.900000 Total energy: -493.677595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.677595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.681706 (E_RNA) where: Base-Base interactions energy: -341.508 where: short stacking energy: -158.686 Base-Backbone interact. energy: -0.462 local terms energy: -151.712019 where: bonds (distance) C4'-P energy: -22.895 bonds (distance) P-C4' energy: -29.281 flat angles C4'-P-C4' energy: -29.042 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -46.403 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: 250 Temperature: 0.950000 Total energy: -487.754358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.754358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.979893 (E_RNA) where: Base-Base interactions energy: -341.139 where: short stacking energy: -158.419 Base-Backbone interact. energy: -0.047 local terms energy: -146.793317 where: bonds (distance) C4'-P energy: -24.520 bonds (distance) P-C4' energy: -27.389 flat angles C4'-P-C4' energy: -30.400 flat angles P-C4'-P energy: -20.155 tors. eta vs tors. theta energy: -44.329 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -476.285591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.285591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.348382 (E_RNA) where: Base-Base interactions energy: -329.837 where: short stacking energy: -145.486 Base-Backbone interact. energy: -0.385 local terms energy: -146.126596 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -31.334 flat angles C4'-P-C4' energy: -25.509 flat angles P-C4'-P energy: -16.822 tors. eta vs tors. theta energy: -45.971 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: 2 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -470.147965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.147965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.292548 (E_RNA) where: Base-Base interactions energy: -323.317 where: short stacking energy: -145.646 Base-Backbone interact. energy: -0.483 local terms energy: -146.492530 where: bonds (distance) C4'-P energy: -24.850 bonds (distance) P-C4' energy: -24.334 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -19.428 tors. eta vs tors. theta energy: -46.920 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -407.531814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.531814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.568392 (E_RNA) where: Base-Base interactions energy: -271.830 where: short stacking energy: -124.989 Base-Backbone interact. energy: 0.237 local terms energy: -135.975231 where: bonds (distance) C4'-P energy: -28.452 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -29.139 flat angles P-C4'-P energy: -14.656 tors. eta vs tors. theta energy: -34.223 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -361.247521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.247521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.359665 (E_RNA) where: Base-Base interactions energy: -236.664 where: short stacking energy: -108.300 Base-Backbone interact. energy: 2.370 local terms energy: -127.066039 where: bonds (distance) C4'-P energy: -24.465 bonds (distance) P-C4' energy: -29.442 flat angles C4'-P-C4' energy: -26.257 flat angles P-C4'-P energy: -17.640 tors. eta vs tors. theta energy: -29.262 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -382.347541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.347541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.422411 (E_RNA) where: Base-Base interactions energy: -259.981 where: short stacking energy: -111.914 Base-Backbone interact. energy: -0.222 local terms energy: -122.218708 where: bonds (distance) C4'-P energy: -20.607 bonds (distance) P-C4' energy: -27.424 flat angles C4'-P-C4' energy: -28.993 flat angles P-C4'-P energy: -12.983 tors. eta vs tors. theta energy: -32.211 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: 8 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -339.888966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.888966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.931624 (E_RNA) where: Base-Base interactions energy: -206.461 where: short stacking energy: -95.155 Base-Backbone interact. energy: -0.034 local terms energy: -133.436504 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -29.382 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -15.552 tors. eta vs tors. theta energy: -31.599 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: 10 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -372.661941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.661941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.804635 (E_RNA) where: Base-Base interactions energy: -253.305 where: short stacking energy: -112.287 Base-Backbone interact. energy: 0.049 local terms energy: -119.549388 where: bonds (distance) C4'-P energy: -25.217 bonds (distance) P-C4' energy: -27.141 flat angles C4'-P-C4' energy: -23.439 flat angles P-C4'-P energy: -12.210 tors. eta vs tors. theta energy: -31.542 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: 5 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -272.330359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.330359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.634307 (E_RNA) where: Base-Base interactions energy: -174.319 where: short stacking energy: -79.978 Base-Backbone interact. energy: -0.604 local terms energy: -97.710877 where: bonds (distance) C4'-P energy: -21.980 bonds (distance) P-C4' energy: -20.931 flat angles C4'-P-C4' energy: -19.441 flat angles P-C4'-P energy: -16.284 tors. eta vs tors. theta energy: -19.074 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: 1, replica: 3 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -502.283903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.283903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.303771 (E_RNA) where: Base-Base interactions energy: -345.005 where: short stacking energy: -153.900 Base-Backbone interact. energy: -0.011 local terms energy: -157.288455 where: bonds (distance) C4'-P energy: -28.317 bonds (distance) P-C4' energy: -25.823 flat angles C4'-P-C4' energy: -33.652 flat angles P-C4'-P energy: -23.578 tors. eta vs tors. theta energy: -45.918 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: 251 Temperature: 0.950000 Total energy: -485.195132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.195132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.318938 (E_RNA) where: Base-Base interactions energy: -329.239 where: short stacking energy: -154.493 Base-Backbone interact. energy: -0.007 local terms energy: -156.072796 where: bonds (distance) C4'-P energy: -22.681 bonds (distance) P-C4' energy: -33.332 flat angles C4'-P-C4' energy: -29.120 flat angles P-C4'-P energy: -24.384 tors. eta vs tors. theta energy: -46.556 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -467.576428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.576428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.592395 (E_RNA) where: Base-Base interactions energy: -324.628 where: short stacking energy: -145.934 Base-Backbone interact. energy: -1.739 local terms energy: -141.225651 where: bonds (distance) C4'-P energy: -22.317 bonds (distance) P-C4' energy: -26.538 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -38.026 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -465.564167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.564167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.652497 (E_RNA) where: Base-Base interactions energy: -318.111 where: short stacking energy: -138.054 Base-Backbone interact. energy: -0.104 local terms energy: -147.436866 where: bonds (distance) C4'-P energy: -22.623 bonds (distance) P-C4' energy: -24.824 flat angles C4'-P-C4' energy: -33.171 flat angles P-C4'-P energy: -23.927 tors. eta vs tors. theta energy: -42.891 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: 9 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -414.429935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.429935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.444750 (E_RNA) where: Base-Base interactions energy: -277.452 where: short stacking energy: -125.187 Base-Backbone interact. energy: -1.322 local terms energy: -135.670622 where: bonds (distance) C4'-P energy: -26.457 bonds (distance) P-C4' energy: -27.212 flat angles C4'-P-C4' energy: -26.200 flat angles P-C4'-P energy: -22.167 tors. eta vs tors. theta energy: -33.635 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: 6 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -383.504047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.504047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.556459 (E_RNA) where: Base-Base interactions energy: -268.338 where: short stacking energy: -117.383 Base-Backbone interact. energy: -0.029 local terms energy: -115.189472 where: bonds (distance) C4'-P energy: -20.632 bonds (distance) P-C4' energy: -25.313 flat angles C4'-P-C4' energy: -24.694 flat angles P-C4'-P energy: -15.610 tors. eta vs tors. theta energy: -28.940 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: 7 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -361.669921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.669921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.707460 (E_RNA) where: Base-Base interactions energy: -247.367 where: short stacking energy: -118.137 Base-Backbone interact. energy: -0.293 local terms energy: -114.047671 where: bonds (distance) C4'-P energy: -18.458 bonds (distance) P-C4' energy: -21.547 flat angles C4'-P-C4' energy: -28.375 flat angles P-C4'-P energy: -17.890 tors. eta vs tors. theta energy: -27.778 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -398.070828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.070828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.258214 (E_RNA) where: Base-Base interactions energy: -277.819 where: short stacking energy: -123.231 Base-Backbone interact. energy: -0.195 local terms energy: -120.244206 where: bonds (distance) C4'-P energy: -21.116 bonds (distance) P-C4' energy: -18.835 flat angles C4'-P-C4' energy: -25.790 flat angles P-C4'-P energy: -15.595 tors. eta vs tors. theta energy: -38.909 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -321.041811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.041811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.198394 (E_RNA) where: Base-Base interactions energy: -209.528 where: short stacking energy: -94.030 Base-Backbone interact. energy: -2.503 local terms energy: -109.168046 where: bonds (distance) C4'-P energy: -26.183 bonds (distance) P-C4' energy: -28.597 flat angles C4'-P-C4' energy: -23.493 flat angles P-C4'-P energy: -8.410 tors. eta vs tors. theta energy: -22.486 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -282.648926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.648926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.713751 (E_RNA) where: Base-Base interactions energy: -188.067 where: short stacking energy: -82.493 Base-Backbone interact. energy: -0.318 local terms energy: -94.328373 where: bonds (distance) C4'-P energy: -21.382 bonds (distance) P-C4' energy: -21.418 flat angles C4'-P-C4' energy: -23.523 flat angles P-C4'-P energy: -10.028 tors. eta vs tors. theta energy: -17.977 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -496.811883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.811883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.877907 (E_RNA) where: Base-Base interactions energy: -337.752 where: short stacking energy: -152.661 Base-Backbone interact. energy: -0.510 local terms energy: -158.616445 where: bonds (distance) C4'-P energy: -27.492 bonds (distance) P-C4' energy: -30.266 flat angles C4'-P-C4' energy: -33.730 flat angles P-C4'-P energy: -18.812 tors. eta vs tors. theta energy: -48.316 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: 3 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -479.982762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.982762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.254890 (E_RNA) where: Base-Base interactions energy: -332.498 where: short stacking energy: -153.941 Base-Backbone interact. energy: -0.911 local terms energy: -146.845472 where: bonds (distance) C4'-P energy: -21.843 bonds (distance) P-C4' energy: -25.521 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -25.413 tors. eta vs tors. theta energy: -43.126 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: 2 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -482.281827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.281827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.311110 (E_RNA) where: Base-Base interactions energy: -331.437 where: short stacking energy: -150.440 Base-Backbone interact. energy: -0.246 local terms energy: -150.628629 where: bonds (distance) C4'-P energy: -25.281 bonds (distance) P-C4' energy: -25.194 flat angles C4'-P-C4' energy: -33.878 flat angles P-C4'-P energy: -18.952 tors. eta vs tors. theta energy: -47.325 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -459.197111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.197111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.233120 (E_RNA) where: Base-Base interactions energy: -313.452 where: short stacking energy: -140.753 Base-Backbone interact. energy: -0.026 local terms energy: -145.754906 where: bonds (distance) C4'-P energy: -19.734 bonds (distance) P-C4' energy: -27.470 flat angles C4'-P-C4' energy: -30.254 flat angles P-C4'-P energy: -25.654 tors. eta vs tors. theta energy: -42.643 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: 6 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -399.168645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.168645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.259191 (E_RNA) where: Base-Base interactions energy: -272.403 where: short stacking energy: -123.495 Base-Backbone interact. energy: -0.254 local terms energy: -126.602678 where: bonds (distance) C4'-P energy: -26.042 bonds (distance) P-C4' energy: -28.630 flat angles C4'-P-C4' energy: -27.071 flat angles P-C4'-P energy: -14.908 tors. eta vs tors. theta energy: -29.951 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: 9 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -389.209292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.209292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.292938 (E_RNA) where: Base-Base interactions energy: -260.862 where: short stacking energy: -116.383 Base-Backbone interact. energy: -0.071 local terms energy: -128.359845 where: bonds (distance) C4'-P energy: -23.645 bonds (distance) P-C4' energy: -23.493 flat angles C4'-P-C4' energy: -29.361 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -30.798 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: 252 Temperature: 1.200000 Total energy: -407.650874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.650874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.740428 (E_RNA) where: Base-Base interactions energy: -283.221 where: short stacking energy: -130.222 Base-Backbone interact. energy: -0.123 local terms energy: -124.396275 where: bonds (distance) C4'-P energy: -20.208 bonds (distance) P-C4' energy: -18.011 flat angles C4'-P-C4' energy: -28.343 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: -37.971 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: 7 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -342.790357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.790357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.171571 (E_RNA) where: Base-Base interactions energy: -230.798 where: short stacking energy: -105.657 Base-Backbone interact. energy: 0.008 local terms energy: -112.381299 where: bonds (distance) C4'-P energy: -24.776 bonds (distance) P-C4' energy: -19.378 flat angles C4'-P-C4' energy: -25.455 flat angles P-C4'-P energy: -17.337 tors. eta vs tors. theta energy: -25.436 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -335.023931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.023931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.112363 (E_RNA) where: Base-Base interactions energy: -245.134 where: short stacking energy: -107.815 Base-Backbone interact. energy: -0.947 local terms energy: -89.031683 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -10.682 flat angles C4'-P-C4' energy: -20.548 flat angles P-C4'-P energy: -10.820 tors. eta vs tors. theta energy: -22.413 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: 252 Temperature: 1.350000 Total energy: -277.637936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.637936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.834852 (E_RNA) where: Base-Base interactions energy: -176.603 where: short stacking energy: -86.217 Base-Backbone interact. energy: -0.942 local terms energy: -100.289158 where: bonds (distance) C4'-P energy: -23.496 bonds (distance) P-C4' energy: -21.440 flat angles C4'-P-C4' energy: -19.987 flat angles P-C4'-P energy: -17.980 tors. eta vs tors. theta energy: -17.386 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: 1 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -495.471029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.471029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.594155 (E_RNA) where: Base-Base interactions energy: -336.852 where: short stacking energy: -156.752 Base-Backbone interact. energy: -0.681 local terms energy: -158.060401 where: bonds (distance) C4'-P energy: -30.166 bonds (distance) P-C4' energy: -28.606 flat angles C4'-P-C4' energy: -32.180 flat angles P-C4'-P energy: -20.656 tors. eta vs tors. theta energy: -46.453 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: 2 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -483.334149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.334149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.430943 (E_RNA) where: Base-Base interactions energy: -326.397 where: short stacking energy: -152.699 Base-Backbone interact. energy: -0.108 local terms energy: -156.925918 where: bonds (distance) C4'-P energy: -28.045 bonds (distance) P-C4' energy: -29.001 flat angles C4'-P-C4' energy: -33.837 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -43.915 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -469.363965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.363965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.388670 (E_RNA) where: Base-Base interactions energy: -322.861 where: short stacking energy: -145.542 Base-Backbone interact. energy: -0.177 local terms energy: -146.351274 where: bonds (distance) C4'-P energy: -27.027 bonds (distance) P-C4' energy: -29.477 flat angles C4'-P-C4' energy: -29.207 flat angles P-C4'-P energy: -18.061 tors. eta vs tors. theta energy: -42.580 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: 4 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -462.860153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.860153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.157052 (E_RNA) where: Base-Base interactions energy: -311.224 where: short stacking energy: -149.808 Base-Backbone interact. energy: -0.005 local terms energy: -151.928128 where: bonds (distance) C4'-P energy: -28.622 bonds (distance) P-C4' energy: -28.073 flat angles C4'-P-C4' energy: -30.092 flat angles P-C4'-P energy: -20.984 tors. eta vs tors. theta energy: -44.157 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -427.014834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.014834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.067189 (E_RNA) where: Base-Base interactions energy: -288.359 where: short stacking energy: -128.993 Base-Backbone interact. energy: -0.101 local terms energy: -138.607113 where: bonds (distance) C4'-P energy: -25.305 bonds (distance) P-C4' energy: -27.457 flat angles C4'-P-C4' energy: -26.870 flat angles P-C4'-P energy: -21.636 tors. eta vs tors. theta energy: -37.340 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: 10 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -394.222349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.222349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.298537 (E_RNA) where: Base-Base interactions energy: -268.044 where: short stacking energy: -129.449 Base-Backbone interact. energy: -0.657 local terms energy: -125.596955 where: bonds (distance) C4'-P energy: -19.671 bonds (distance) P-C4' energy: -22.608 flat angles C4'-P-C4' energy: -27.790 flat angles P-C4'-P energy: -16.682 tors. eta vs tors. theta energy: -38.846 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: 9 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -398.340088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.340088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.381687 (E_RNA) where: Base-Base interactions energy: -278.585 where: short stacking energy: -129.572 Base-Backbone interact. energy: -0.506 local terms energy: -119.290054 where: bonds (distance) C4'-P energy: -13.428 bonds (distance) P-C4' energy: -23.464 flat angles C4'-P-C4' energy: -31.219 flat angles P-C4'-P energy: -14.297 tors. eta vs tors. theta energy: -36.881 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -338.180928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.180928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.297930 (E_RNA) where: Base-Base interactions energy: -228.220 where: short stacking energy: -112.732 Base-Backbone interact. energy: -1.569 local terms energy: -108.508184 where: bonds (distance) C4'-P energy: -18.065 bonds (distance) P-C4' energy: -24.598 flat angles C4'-P-C4' energy: -25.390 flat angles P-C4'-P energy: -15.508 tors. eta vs tors. theta energy: -24.946 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: 7 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -333.292509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.292509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.409603 (E_RNA) where: Base-Base interactions energy: -222.196 where: short stacking energy: -98.862 Base-Backbone interact. energy: -1.184 local terms energy: -110.029379 where: bonds (distance) C4'-P energy: -28.399 bonds (distance) P-C4' energy: -21.261 flat angles C4'-P-C4' energy: -25.774 flat angles P-C4'-P energy: -11.717 tors. eta vs tors. theta energy: -22.879 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -277.463282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.463282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.463282 (E_RNA) where: Base-Base interactions energy: -179.115 where: short stacking energy: -77.910 Base-Backbone interact. energy: 0.106 local terms energy: -98.454707 where: bonds (distance) C4'-P energy: -17.793 bonds (distance) P-C4' energy: -25.626 flat angles C4'-P-C4' energy: -27.373 flat angles P-C4'-P energy: -13.754 tors. eta vs tors. theta energy: -13.910 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: 1, replica: 1 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -493.665685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.665685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.693641 (E_RNA) where: Base-Base interactions energy: -340.778 where: short stacking energy: -153.530 Base-Backbone interact. energy: 0.217 local terms energy: -153.132686 where: bonds (distance) C4'-P energy: -29.265 bonds (distance) P-C4' energy: -28.657 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -19.054 tors. eta vs tors. theta energy: -45.679 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: 2 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -480.691986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.691986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.812852 (E_RNA) where: Base-Base interactions energy: -326.341 where: short stacking energy: -155.753 Base-Backbone interact. energy: -0.022 local terms energy: -154.449547 where: bonds (distance) C4'-P energy: -23.232 bonds (distance) P-C4' energy: -30.077 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: -46.348 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -480.756793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.756793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.921078 (E_RNA) where: Base-Base interactions energy: -332.039 where: short stacking energy: -158.572 Base-Backbone interact. energy: -0.144 local terms energy: -148.737903 where: bonds (distance) C4'-P energy: -24.109 bonds (distance) P-C4' energy: -28.362 flat angles C4'-P-C4' energy: -26.236 flat angles P-C4'-P energy: -25.184 tors. eta vs tors. theta energy: -44.846 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -461.095343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.095343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.138091 (E_RNA) where: Base-Base interactions energy: -313.689 where: short stacking energy: -145.043 Base-Backbone interact. energy: -2.995 local terms energy: -144.454851 where: bonds (distance) C4'-P energy: -24.325 bonds (distance) P-C4' energy: -29.720 flat angles C4'-P-C4' energy: -30.058 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -42.160 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: 254 Temperature: 1.100000 Total energy: -449.651223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.651223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.679584 (E_RNA) where: Base-Base interactions energy: -317.573 where: short stacking energy: -146.542 Base-Backbone interact. energy: -0.208 local terms energy: -131.898597 where: bonds (distance) C4'-P energy: -25.397 bonds (distance) P-C4' energy: -20.820 flat angles C4'-P-C4' energy: -22.993 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -40.844 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: 6 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -408.568840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.568840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.761766 (E_RNA) where: Base-Base interactions energy: -279.009 where: short stacking energy: -136.273 Base-Backbone interact. energy: -0.109 local terms energy: -129.644036 where: bonds (distance) C4'-P energy: -16.706 bonds (distance) P-C4' energy: -24.398 flat angles C4'-P-C4' energy: -31.274 flat angles P-C4'-P energy: -20.135 tors. eta vs tors. theta energy: -37.131 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: 9 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -393.539534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.539534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.580681 (E_RNA) where: Base-Base interactions energy: -271.509 where: short stacking energy: -121.869 Base-Backbone interact. energy: -0.069 local terms energy: -122.003068 where: bonds (distance) C4'-P energy: -19.772 bonds (distance) P-C4' energy: -19.968 flat angles C4'-P-C4' energy: -28.693 flat angles P-C4'-P energy: -20.875 tors. eta vs tors. theta energy: -32.695 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -355.113539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.113539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.391940 (E_RNA) where: Base-Base interactions energy: -240.938 where: short stacking energy: -119.736 Base-Backbone interact. energy: -0.301 local terms energy: -114.153037 where: bonds (distance) C4'-P energy: -20.117 bonds (distance) P-C4' energy: -21.645 flat angles C4'-P-C4' energy: -21.634 flat angles P-C4'-P energy: -16.054 tors. eta vs tors. theta energy: -34.704 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -358.984403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.984403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.338591 (E_RNA) where: Base-Base interactions energy: -249.333 where: short stacking energy: -110.235 Base-Backbone interact. energy: 1.414 local terms energy: -111.419719 where: bonds (distance) C4'-P energy: -19.475 bonds (distance) P-C4' energy: -29.431 flat angles C4'-P-C4' energy: -23.602 flat angles P-C4'-P energy: -16.268 tors. eta vs tors. theta energy: -22.644 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: 8 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -295.471144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.471144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.702399 (E_RNA) where: Base-Base interactions energy: -202.574 where: short stacking energy: -92.327 Base-Backbone interact. energy: -0.292 local terms energy: -92.836187 where: bonds (distance) C4'-P energy: -17.759 bonds (distance) P-C4' energy: -20.001 flat angles C4'-P-C4' energy: -16.056 flat angles P-C4'-P energy: -20.604 tors. eta vs tors. theta energy: -18.416 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: 1 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -487.792731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.792731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.929326 (E_RNA) where: Base-Base interactions energy: -334.309 where: short stacking energy: -158.709 Base-Backbone interact. energy: -0.003 local terms energy: -153.616840 where: bonds (distance) C4'-P energy: -27.246 bonds (distance) P-C4' energy: -28.838 flat angles C4'-P-C4' energy: -28.728 flat angles P-C4'-P energy: -22.251 tors. eta vs tors. theta energy: -46.555 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -494.917102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.917102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.095841 (E_RNA) where: Base-Base interactions energy: -341.856 where: short stacking energy: -156.811 Base-Backbone interact. energy: -0.124 local terms energy: -153.115602 where: bonds (distance) C4'-P energy: -22.725 bonds (distance) P-C4' energy: -30.918 flat angles C4'-P-C4' energy: -30.718 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -48.671 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -470.847125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.847125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.847125 (E_RNA) where: Base-Base interactions energy: -328.992 where: short stacking energy: -152.798 Base-Backbone interact. energy: -0.020 local terms energy: -141.834796 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -26.107 flat angles C4'-P-C4' energy: -25.322 flat angles P-C4'-P energy: -25.325 tors. eta vs tors. theta energy: -41.745 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -459.765017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.765017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.792120 (E_RNA) where: Base-Base interactions energy: -324.837 where: short stacking energy: -150.441 Base-Backbone interact. energy: -0.969 local terms energy: -133.986504 where: bonds (distance) C4'-P energy: -19.353 bonds (distance) P-C4' energy: -27.553 flat angles C4'-P-C4' energy: -25.684 flat angles P-C4'-P energy: -16.806 tors. eta vs tors. theta energy: -44.590 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -458.107181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.107181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.143124 (E_RNA) where: Base-Base interactions energy: -311.405 where: short stacking energy: -141.190 Base-Backbone interact. energy: -0.351 local terms energy: -146.387791 where: bonds (distance) C4'-P energy: -24.754 bonds (distance) P-C4' energy: -28.991 flat angles C4'-P-C4' energy: -31.366 flat angles P-C4'-P energy: -19.257 tors. eta vs tors. theta energy: -42.019 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -393.752836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.752836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.769896 (E_RNA) where: Base-Base interactions energy: -258.114 where: short stacking energy: -117.405 Base-Backbone interact. energy: -0.656 local terms energy: -135.000012 where: bonds (distance) C4'-P energy: -30.306 bonds (distance) P-C4' energy: -26.467 flat angles C4'-P-C4' energy: -28.768 flat angles P-C4'-P energy: -19.445 tors. eta vs tors. theta energy: -30.014 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: 6 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -379.342909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.342909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.437883 (E_RNA) where: Base-Base interactions energy: -254.050 where: short stacking energy: -114.518 Base-Backbone interact. energy: 0.348 local terms energy: -125.735786 where: bonds (distance) C4'-P energy: -27.215 bonds (distance) P-C4' energy: -24.037 flat angles C4'-P-C4' energy: -27.394 flat angles P-C4'-P energy: -18.308 tors. eta vs tors. theta energy: -28.782 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: 255 Temperature: 1.250000 Total energy: -378.072012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.072012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.081771 (E_RNA) where: Base-Base interactions energy: -264.994 where: short stacking energy: -118.747 Base-Backbone interact. energy: 1.762 local terms energy: -114.849076 where: bonds (distance) C4'-P energy: -20.720 bonds (distance) P-C4' energy: -22.630 flat angles C4'-P-C4' energy: -28.439 flat angles P-C4'-P energy: -12.353 tors. eta vs tors. theta energy: -30.707 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: 5 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -329.682780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.682780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.874978 (E_RNA) where: Base-Base interactions energy: -218.387 where: short stacking energy: -100.450 Base-Backbone interact. energy: -0.330 local terms energy: -111.157346 where: bonds (distance) C4'-P energy: -22.462 bonds (distance) P-C4' energy: -22.512 flat angles C4'-P-C4' energy: -23.572 flat angles P-C4'-P energy: -12.100 tors. eta vs tors. theta energy: -30.510 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: 8 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -277.802399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.802399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.954659 (E_RNA) where: Base-Base interactions energy: -177.036 where: short stacking energy: -81.134 Base-Backbone interact. energy: -0.342 local terms energy: -100.576452 where: bonds (distance) C4'-P energy: -21.155 bonds (distance) P-C4' energy: -29.500 flat angles C4'-P-C4' energy: -21.942 flat angles P-C4'-P energy: -16.001 tors. eta vs tors. theta energy: -11.979 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: 1 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -487.644982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.644982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.838619 (E_RNA) where: Base-Base interactions energy: -336.535 where: short stacking energy: -153.676 Base-Backbone interact. energy: -0.005 local terms energy: -151.298322 where: bonds (distance) C4'-P energy: -26.716 bonds (distance) P-C4' energy: -25.477 flat angles C4'-P-C4' energy: -33.567 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -44.748 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: 2, replica: 3 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -493.782316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.782316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.834002 (E_RNA) where: Base-Base interactions energy: -339.169 where: short stacking energy: -158.998 Base-Backbone interact. energy: -1.466 local terms energy: -153.199092 where: bonds (distance) C4'-P energy: -26.795 bonds (distance) P-C4' energy: -25.315 flat angles C4'-P-C4' energy: -31.994 flat angles P-C4'-P energy: -18.515 tors. eta vs tors. theta energy: -50.580 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -482.763063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.763063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.850816 (E_RNA) where: Base-Base interactions energy: -324.508 where: short stacking energy: -156.397 Base-Backbone interact. energy: -0.610 local terms energy: -157.733305 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -30.297 flat angles C4'-P-C4' energy: -33.226 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: -46.829 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: 2 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -465.487656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.487656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.670576 (E_RNA) where: Base-Base interactions energy: -324.746 where: short stacking energy: -143.253 Base-Backbone interact. energy: -0.011 local terms energy: -140.914087 where: bonds (distance) C4'-P energy: -31.335 bonds (distance) P-C4' energy: -24.888 flat angles C4'-P-C4' energy: -27.065 flat angles P-C4'-P energy: -15.774 tors. eta vs tors. theta energy: -41.852 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: 256 Temperature: 1.100000 Total energy: -455.017478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.017478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.053120 (E_RNA) where: Base-Base interactions energy: -313.784 where: short stacking energy: -145.424 Base-Backbone interact. energy: -0.003 local terms energy: -141.265856 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -26.069 flat angles C4'-P-C4' energy: -31.189 flat angles P-C4'-P energy: -18.625 tors. eta vs tors. theta energy: -43.446 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -409.773432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.773432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.783342 (E_RNA) where: Base-Base interactions energy: -281.383 where: short stacking energy: -124.793 Base-Backbone interact. energy: -0.202 local terms energy: -128.198058 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -25.322 flat angles C4'-P-C4' energy: -28.178 flat angles P-C4'-P energy: -19.582 tors. eta vs tors. theta energy: -29.208 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: 7, replica: 7 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -385.624423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.624423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.775937 (E_RNA) where: Base-Base interactions energy: -264.284 where: short stacking energy: -117.479 Base-Backbone interact. energy: -0.972 local terms energy: -120.519812 where: bonds (distance) C4'-P energy: -20.515 bonds (distance) P-C4' energy: -23.381 flat angles C4'-P-C4' energy: -27.531 flat angles P-C4'-P energy: -17.325 tors. eta vs tors. theta energy: -31.768 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: 6 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -365.499876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.499876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.538791 (E_RNA) where: Base-Base interactions energy: -248.314 where: short stacking energy: -116.425 Base-Backbone interact. energy: -0.914 local terms energy: -116.311242 where: bonds (distance) C4'-P energy: -25.459 bonds (distance) P-C4' energy: -26.949 flat angles C4'-P-C4' energy: -23.910 flat angles P-C4'-P energy: -11.346 tors. eta vs tors. theta energy: -28.647 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -296.784508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.784508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.993982 (E_RNA) where: Base-Base interactions energy: -181.102 where: short stacking energy: -90.166 Base-Backbone interact. energy: -0.599 local terms energy: -115.292906 where: bonds (distance) C4'-P energy: -24.237 bonds (distance) P-C4' energy: -18.060 flat angles C4'-P-C4' energy: -29.403 flat angles P-C4'-P energy: -22.311 tors. eta vs tors. theta energy: -21.282 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: 256 Temperature: 1.350000 Total energy: -326.883568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.883568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.459054 (E_RNA) where: Base-Base interactions energy: -228.357 where: short stacking energy: -105.035 Base-Backbone interact. energy: -0.168 local terms energy: -98.934828 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -14.886 flat angles C4'-P-C4' energy: -25.073 flat angles P-C4'-P energy: -16.310 tors. eta vs tors. theta energy: -18.542 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -491.292837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.292837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.308870 (E_RNA) where: Base-Base interactions energy: -333.618 where: short stacking energy: -155.062 Base-Backbone interact. energy: 1.253 local terms energy: -158.943057 where: bonds (distance) C4'-P energy: -29.130 bonds (distance) P-C4' energy: -26.557 flat angles C4'-P-C4' energy: -29.925 flat angles P-C4'-P energy: -25.840 tors. eta vs tors. theta energy: -47.491 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: 3 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -483.230903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.230903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.234647 (E_RNA) where: Base-Base interactions energy: -327.660 where: short stacking energy: -146.738 Base-Backbone interact. energy: -0.108 local terms energy: -155.466394 where: bonds (distance) C4'-P energy: -25.596 bonds (distance) P-C4' energy: -29.264 flat angles C4'-P-C4' energy: -31.582 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -44.864 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: 3, replica: 4 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -470.399760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.399760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.469689 (E_RNA) where: Base-Base interactions energy: -325.755 where: short stacking energy: -148.982 Base-Backbone interact. energy: -0.125 local terms energy: -144.589857 where: bonds (distance) C4'-P energy: -25.934 bonds (distance) P-C4' energy: -24.323 flat angles C4'-P-C4' energy: -30.980 flat angles P-C4'-P energy: -19.717 tors. eta vs tors. theta energy: -43.636 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: 10 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -445.252159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.252159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.450129 (E_RNA) where: Base-Base interactions energy: -311.304 where: short stacking energy: -144.900 Base-Backbone interact. energy: -0.048 local terms energy: -134.097278 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -20.293 flat angles C4'-P-C4' energy: -26.478 flat angles P-C4'-P energy: -19.837 tors. eta vs tors. theta energy: -40.050 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -448.931315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.931315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.269537 (E_RNA) where: Base-Base interactions energy: -308.701 where: short stacking energy: -143.848 Base-Backbone interact. energy: -0.116 local terms energy: -140.452040 where: bonds (distance) C4'-P energy: -25.231 bonds (distance) P-C4' energy: -27.526 flat angles C4'-P-C4' energy: -30.450 flat angles P-C4'-P energy: -17.900 tors. eta vs tors. theta energy: -39.346 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -421.728510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.728510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.740343 (E_RNA) where: Base-Base interactions energy: -289.595 where: short stacking energy: -124.273 Base-Backbone interact. energy: -0.392 local terms energy: -131.753665 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -23.188 flat angles C4'-P-C4' energy: -26.695 flat angles P-C4'-P energy: -19.217 tors. eta vs tors. theta energy: -35.989 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: 7 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -394.525120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.525120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.525120 (E_RNA) where: Base-Base interactions energy: -263.769 where: short stacking energy: -114.891 Base-Backbone interact. energy: 0.317 local terms energy: -131.072816 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -18.394 flat angles C4'-P-C4' energy: -32.423 flat angles P-C4'-P energy: -21.207 tors. eta vs tors. theta energy: -32.384 Dist. restrs. and SS energy: 0.000 (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: 257 Temperature: 1.250000 Total energy: -393.113620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.113620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.195415 (E_RNA) where: Base-Base interactions energy: -261.019 where: short stacking energy: -125.855 Base-Backbone interact. energy: -0.108 local terms energy: -132.068391 where: bonds (distance) C4'-P energy: -19.592 bonds (distance) P-C4' energy: -23.076 flat angles C4'-P-C4' energy: -30.177 flat angles P-C4'-P energy: -20.095 tors. eta vs tors. theta energy: -39.128 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -291.459244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.459244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.482526 (E_RNA) where: Base-Base interactions energy: -191.594 where: short stacking energy: -86.986 Base-Backbone interact. energy: -1.539 local terms energy: -98.349800 where: bonds (distance) C4'-P energy: -19.135 bonds (distance) P-C4' energy: -22.711 flat angles C4'-P-C4' energy: -18.840 flat angles P-C4'-P energy: -15.522 tors. eta vs tors. theta energy: -22.142 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: 5 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -328.377404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.377404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.494269 (E_RNA) where: Base-Base interactions energy: -231.036 where: short stacking energy: -95.784 Base-Backbone interact. energy: 0.323 local terms energy: -97.781343 where: bonds (distance) C4'-P energy: -22.524 bonds (distance) P-C4' energy: -24.976 flat angles C4'-P-C4' energy: -18.812 flat angles P-C4'-P energy: -7.314 tors. eta vs tors. theta energy: -24.155 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: 1 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -496.849645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.849645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.881311 (E_RNA) where: Base-Base interactions energy: -345.503 where: short stacking energy: -156.907 Base-Backbone interact. energy: -0.312 local terms energy: -151.066649 where: bonds (distance) C4'-P energy: -29.668 bonds (distance) P-C4' energy: -27.761 flat angles C4'-P-C4' energy: -27.029 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -46.340 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -477.004086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.004086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.111121 (E_RNA) where: Base-Base interactions energy: -325.410 where: short stacking energy: -151.373 Base-Backbone interact. energy: -0.284 local terms energy: -151.417283 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -28.529 flat angles C4'-P-C4' energy: -32.246 flat angles P-C4'-P energy: -19.524 tors. eta vs tors. theta energy: -44.317 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: 10 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -463.076141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.076141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.159362 (E_RNA) where: Base-Base interactions energy: -316.394 where: short stacking energy: -133.995 Base-Backbone interact. energy: -0.160 local terms energy: -146.604490 where: bonds (distance) C4'-P energy: -30.059 bonds (distance) P-C4' energy: -27.635 flat angles C4'-P-C4' energy: -27.569 flat angles P-C4'-P energy: -19.126 tors. eta vs tors. theta energy: -42.215 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -455.886653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.886653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.951483 (E_RNA) where: Base-Base interactions energy: -307.449 where: short stacking energy: -147.087 Base-Backbone interact. energy: -0.061 local terms energy: -148.442036 where: bonds (distance) C4'-P energy: -26.496 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -28.293 flat angles P-C4'-P energy: -20.975 tors. eta vs tors. theta energy: -44.952 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: 9 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -429.788903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.788903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.922792 (E_RNA) where: Base-Base interactions energy: -298.700 where: short stacking energy: -136.243 Base-Backbone interact. energy: -0.401 local terms energy: -130.822531 where: bonds (distance) C4'-P energy: -23.025 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -26.831 flat angles P-C4'-P energy: -16.581 tors. eta vs tors. theta energy: -38.036 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: 258 Temperature: 1.150000 Total energy: -441.016252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.016252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.064295 (E_RNA) where: Base-Base interactions energy: -304.188 where: short stacking energy: -131.150 Base-Backbone interact. energy: -0.279 local terms energy: -136.597353 where: bonds (distance) C4'-P energy: -27.078 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -30.523 flat angles P-C4'-P energy: -18.327 tors. eta vs tors. theta energy: -37.993 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: 6 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -387.552640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.552640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.607561 (E_RNA) where: Base-Base interactions energy: -263.328 where: short stacking energy: -122.119 Base-Backbone interact. energy: -0.222 local terms energy: -124.057294 where: bonds (distance) C4'-P energy: -26.339 bonds (distance) P-C4' energy: -21.041 flat angles C4'-P-C4' energy: -28.340 flat angles P-C4'-P energy: -18.793 tors. eta vs tors. theta energy: -29.544 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: 7 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -323.672446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.672446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.673182 (E_RNA) where: Base-Base interactions energy: -228.133 where: short stacking energy: -95.724 Base-Backbone interact. energy: -0.185 local terms energy: -95.355537 where: bonds (distance) C4'-P energy: -13.912 bonds (distance) P-C4' energy: -19.389 flat angles C4'-P-C4' energy: -18.071 flat angles P-C4'-P energy: -19.669 tors. eta vs tors. theta energy: -24.315 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: 5 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -318.568886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.568886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.737594 (E_RNA) where: Base-Base interactions energy: -210.868 where: short stacking energy: -91.089 Base-Backbone interact. energy: -0.972 local terms energy: -106.897175 where: bonds (distance) C4'-P energy: -19.876 bonds (distance) P-C4' energy: -25.785 flat angles C4'-P-C4' energy: -25.894 flat angles P-C4'-P energy: -14.662 tors. eta vs tors. theta energy: -20.681 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: 8 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -273.695450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.695450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.046655 (E_RNA) where: Base-Base interactions energy: -183.405 where: short stacking energy: -83.483 Base-Backbone interact. energy: -0.717 local terms energy: -89.924589 where: bonds (distance) C4'-P energy: -21.224 bonds (distance) P-C4' energy: -15.069 flat angles C4'-P-C4' energy: -23.550 flat angles P-C4'-P energy: -12.180 tors. eta vs tors. theta energy: -17.902 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -495.567694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.567694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.577519 (E_RNA) where: Base-Base interactions energy: -336.275 where: short stacking energy: -150.653 Base-Backbone interact. energy: -0.008 local terms energy: -159.294218 where: bonds (distance) C4'-P energy: -28.891 bonds (distance) P-C4' energy: -26.365 flat angles C4'-P-C4' energy: -33.751 flat angles P-C4'-P energy: -25.043 tors. eta vs tors. theta energy: -45.243 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: 3 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -478.094688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.094688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.115689 (E_RNA) where: Base-Base interactions energy: -325.263 where: short stacking energy: -145.770 Base-Backbone interact. energy: -2.350 local terms energy: -150.503379 where: bonds (distance) C4'-P energy: -21.497 bonds (distance) P-C4' energy: -26.872 flat angles C4'-P-C4' energy: -32.102 flat angles P-C4'-P energy: -27.486 tors. eta vs tors. theta energy: -42.546 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -469.445915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.445915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.533443 (E_RNA) where: Base-Base interactions energy: -321.643 where: short stacking energy: -149.816 Base-Backbone interact. energy: -0.110 local terms energy: -147.780696 where: bonds (distance) C4'-P energy: -26.669 bonds (distance) P-C4' energy: -25.864 flat angles C4'-P-C4' energy: -29.208 flat angles P-C4'-P energy: -18.915 tors. eta vs tors. theta energy: -47.126 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: 4 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -465.871733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.871733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.871733 (E_RNA) where: Base-Base interactions energy: -326.271 where: short stacking energy: -154.300 Base-Backbone interact. energy: -0.007 local terms energy: -139.592955 where: bonds (distance) C4'-P energy: -17.764 bonds (distance) P-C4' energy: -25.000 flat angles C4'-P-C4' energy: -31.600 flat angles P-C4'-P energy: -20.398 tors. eta vs tors. theta energy: -44.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -438.120169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.120169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.262175 (E_RNA) where: Base-Base interactions energy: -297.283 where: short stacking energy: -132.469 Base-Backbone interact. energy: -0.930 local terms energy: -140.049924 where: bonds (distance) C4'-P energy: -23.155 bonds (distance) P-C4' energy: -21.453 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -42.455 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: 2 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -444.913697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.913697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.947664 (E_RNA) where: Base-Base interactions energy: -313.517 where: short stacking energy: -146.331 Base-Backbone interact. energy: -0.141 local terms energy: -131.290318 where: bonds (distance) C4'-P energy: -19.623 bonds (distance) P-C4' energy: -24.217 flat angles C4'-P-C4' energy: -30.028 flat angles P-C4'-P energy: -14.848 tors. eta vs tors. theta energy: -42.575 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: 259 Temperature: 1.200000 Total energy: -354.612186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.612186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.881086 (E_RNA) where: Base-Base interactions energy: -237.820 where: short stacking energy: -121.443 Base-Backbone interact. energy: -0.176 local terms energy: -116.885472 where: bonds (distance) C4'-P energy: -17.602 bonds (distance) P-C4' energy: -25.641 flat angles C4'-P-C4' energy: -26.118 flat angles P-C4'-P energy: -17.366 tors. eta vs tors. theta energy: -30.159 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -334.122254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.122254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.598349 (E_RNA) where: Base-Base interactions energy: -228.845 where: short stacking energy: -101.887 Base-Backbone interact. energy: 0.050 local terms energy: -105.802572 where: bonds (distance) C4'-P energy: -18.929 bonds (distance) P-C4' energy: -17.073 flat angles C4'-P-C4' energy: -21.425 flat angles P-C4'-P energy: -20.616 tors. eta vs tors. theta energy: -27.760 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: 9, replica: 5 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -336.714370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.714370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.716662 (E_RNA) where: Base-Base interactions energy: -215.018 where: short stacking energy: -95.944 Base-Backbone interact. energy: -0.542 local terms energy: -121.156012 where: bonds (distance) C4'-P energy: -22.519 bonds (distance) P-C4' energy: -22.493 flat angles C4'-P-C4' energy: -31.955 flat angles P-C4'-P energy: -17.864 tors. eta vs tors. theta energy: -26.324 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -267.959414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.959414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.144361 (E_RNA) where: Base-Base interactions energy: -174.794 where: short stacking energy: -78.199 Base-Backbone interact. energy: -0.050 local terms energy: -93.300115 where: bonds (distance) C4'-P energy: -23.352 bonds (distance) P-C4' energy: -22.516 flat angles C4'-P-C4' energy: -21.767 flat angles P-C4'-P energy: -18.700 tors. eta vs tors. theta energy: -6.964 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -486.810938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.810938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.833106 (E_RNA) where: Base-Base interactions energy: -338.287 where: short stacking energy: -151.689 Base-Backbone interact. energy: -0.585 local terms energy: -147.960837 where: bonds (distance) C4'-P energy: -23.306 bonds (distance) P-C4' energy: -25.595 flat angles C4'-P-C4' energy: -31.121 flat angles P-C4'-P energy: -23.120 tors. eta vs tors. theta energy: -44.818 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: 260 Temperature: 0.950000 Total energy: -479.505828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.505828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.689639 (E_RNA) where: Base-Base interactions energy: -335.092 where: short stacking energy: -160.671 Base-Backbone interact. energy: -0.032 local terms energy: -144.565712 where: bonds (distance) C4'-P energy: -28.070 bonds (distance) P-C4' energy: -20.398 flat angles C4'-P-C4' energy: -32.035 flat angles P-C4'-P energy: -20.187 tors. eta vs tors. theta energy: -43.875 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: 3, replica: 4 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -477.460872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.460872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.564797 (E_RNA) where: Base-Base interactions energy: -330.228 where: short stacking energy: -150.322 Base-Backbone interact. energy: -0.102 local terms energy: -147.235185 where: bonds (distance) C4'-P energy: -24.204 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -32.080 flat angles P-C4'-P energy: -24.674 tors. eta vs tors. theta energy: -40.352 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -472.288233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.288233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.386374 (E_RNA) where: Base-Base interactions energy: -332.150 where: short stacking energy: -158.445 Base-Backbone interact. energy: -0.004 local terms energy: -140.233334 where: bonds (distance) C4'-P energy: -23.965 bonds (distance) P-C4' energy: -28.576 flat angles C4'-P-C4' energy: -26.594 flat angles P-C4'-P energy: -18.049 tors. eta vs tors. theta energy: -43.050 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: 2 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -456.255052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.255052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.618444 (E_RNA) where: Base-Base interactions energy: -316.198 where: short stacking energy: -142.656 Base-Backbone interact. energy: -0.572 local terms energy: -139.848997 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -22.301 flat angles C4'-P-C4' energy: -25.854 flat angles P-C4'-P energy: -21.919 tors. eta vs tors. theta energy: -44.266 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -434.264109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.264109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.351551 (E_RNA) where: Base-Base interactions energy: -296.835 where: short stacking energy: -133.351 Base-Backbone interact. energy: -0.076 local terms energy: -137.440751 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -26.218 flat angles C4'-P-C4' energy: -26.101 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -37.035 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -368.722067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.722067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.044232 (E_RNA) where: Base-Base interactions energy: -244.193 where: short stacking energy: -118.948 Base-Backbone interact. energy: -0.706 local terms energy: -124.145662 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -21.343 flat angles C4'-P-C4' energy: -20.914 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: -34.987 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -329.715710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.715710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.788031 (E_RNA) where: Base-Base interactions energy: -217.407 where: short stacking energy: -84.165 Base-Backbone interact. energy: -1.686 local terms energy: -110.694101 where: bonds (distance) C4'-P energy: -20.495 bonds (distance) P-C4' energy: -21.597 flat angles C4'-P-C4' energy: -24.472 flat angles P-C4'-P energy: -19.759 tors. eta vs tors. theta energy: -24.371 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -332.195443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.195443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.421693 (E_RNA) where: Base-Base interactions energy: -218.316 where: short stacking energy: -97.424 Base-Backbone interact. energy: -0.242 local terms energy: -113.862806 where: bonds (distance) C4'-P energy: -22.463 bonds (distance) P-C4' energy: -29.487 flat angles C4'-P-C4' energy: -20.605 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -18.893 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: 8 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -287.080577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.080577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.178729 (E_RNA) where: Base-Base interactions energy: -183.980 where: short stacking energy: -92.570 Base-Backbone interact. energy: -0.211 local terms energy: -102.986959 where: bonds (distance) C4'-P energy: -18.252 bonds (distance) P-C4' energy: -25.811 flat angles C4'-P-C4' energy: -26.490 flat angles P-C4'-P energy: -16.260 tors. eta vs tors. theta energy: -16.175 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -498.488967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.488967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.488967 (E_RNA) where: Base-Base interactions energy: -344.368 where: short stacking energy: -153.364 Base-Backbone interact. energy: -0.002 local terms energy: -154.119076 where: bonds (distance) C4'-P energy: -25.851 bonds (distance) P-C4' energy: -29.241 flat angles C4'-P-C4' energy: -29.706 flat angles P-C4'-P energy: -22.605 tors. eta vs tors. theta energy: -46.717 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -486.427072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.427072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.525562 (E_RNA) where: Base-Base interactions energy: -333.610 where: short stacking energy: -148.716 Base-Backbone interact. energy: -0.019 local terms energy: -152.896664 where: bonds (distance) C4'-P energy: -28.899 bonds (distance) P-C4' energy: -24.671 flat angles C4'-P-C4' energy: -30.300 flat angles P-C4'-P energy: -23.846 tors. eta vs tors. theta energy: -45.180 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: 3 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -469.969863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.969863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.362274 (E_RNA) where: Base-Base interactions energy: -318.636 where: short stacking energy: -148.569 Base-Backbone interact. energy: -0.736 local terms energy: -150.990540 where: bonds (distance) C4'-P energy: -23.832 bonds (distance) P-C4' energy: -28.415 flat angles C4'-P-C4' energy: -34.318 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -41.037 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: 4, replica: 2 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -469.723937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.723937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.744194 (E_RNA) where: Base-Base interactions energy: -322.442 where: short stacking energy: -152.277 Base-Backbone interact. energy: -0.123 local terms energy: -147.178604 where: bonds (distance) C4'-P energy: -24.118 bonds (distance) P-C4' energy: -26.666 flat angles C4'-P-C4' energy: -29.719 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -44.606 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: 261 Temperature: 1.100000 Total energy: -469.398663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.398663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.429113 (E_RNA) where: Base-Base interactions energy: -328.419 where: short stacking energy: -148.416 Base-Backbone interact. energy: -0.724 local terms energy: -140.285849 where: bonds (distance) C4'-P energy: -22.689 bonds (distance) P-C4' energy: -21.437 flat angles C4'-P-C4' energy: -29.282 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -46.428 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: 261 Temperature: 1.150000 Total energy: -408.830266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.830266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.101781 (E_RNA) where: Base-Base interactions energy: -282.939 where: short stacking energy: -125.975 Base-Backbone interact. energy: 0.453 local terms energy: -126.616037 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -22.184 flat angles C4'-P-C4' energy: -24.794 flat angles P-C4'-P energy: -19.697 tors. eta vs tors. theta energy: -34.229 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -409.161858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.161858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.244789 (E_RNA) where: Base-Base interactions energy: -285.124 where: short stacking energy: -125.708 Base-Backbone interact. energy: 0.588 local terms energy: -124.708925 where: bonds (distance) C4'-P energy: -28.568 bonds (distance) P-C4' energy: -22.547 flat angles C4'-P-C4' energy: -23.319 flat angles P-C4'-P energy: -14.268 tors. eta vs tors. theta energy: -36.007 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: 5 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -300.527133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.527133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.527133 (E_RNA) where: Base-Base interactions energy: -194.019 where: short stacking energy: -89.577 Base-Backbone interact. energy: -0.373 local terms energy: -106.135085 where: bonds (distance) C4'-P energy: -24.506 bonds (distance) P-C4' energy: -24.720 flat angles C4'-P-C4' energy: -21.958 flat angles P-C4'-P energy: -13.240 tors. eta vs tors. theta energy: -21.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -306.337804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.337804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.484343 (E_RNA) where: Base-Base interactions energy: -204.319 where: short stacking energy: -90.915 Base-Backbone interact. energy: -0.269 local terms energy: -101.896065 where: bonds (distance) C4'-P energy: -25.406 bonds (distance) P-C4' energy: -29.074 flat angles C4'-P-C4' energy: -20.819 flat angles P-C4'-P energy: -10.391 tors. eta vs tors. theta energy: -16.207 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -305.190288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.190288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.681576 (E_RNA) where: Base-Base interactions energy: -210.109 where: short stacking energy: -90.060 Base-Backbone interact. energy: 0.299 local terms energy: -95.871656 where: bonds (distance) C4'-P energy: -21.172 bonds (distance) P-C4' energy: -16.256 flat angles C4'-P-C4' energy: -20.335 flat angles P-C4'-P energy: -14.726 tors. eta vs tors. theta energy: -23.382 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -495.223260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.223260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.311866 (E_RNA) where: Base-Base interactions energy: -340.705 where: short stacking energy: -153.717 Base-Backbone interact. energy: -0.325 local terms energy: -154.281664 where: bonds (distance) C4'-P energy: -26.683 bonds (distance) P-C4' energy: -30.940 flat angles C4'-P-C4' energy: -32.092 flat angles P-C4'-P energy: -19.123 tors. eta vs tors. theta energy: -45.444 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -491.662270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.662270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.757996 (E_RNA) where: Base-Base interactions energy: -337.017 where: short stacking energy: -153.163 Base-Backbone interact. energy: -0.075 local terms energy: -154.666205 where: bonds (distance) C4'-P energy: -25.525 bonds (distance) P-C4' energy: -31.723 flat angles C4'-P-C4' energy: -29.018 flat angles P-C4'-P energy: -22.560 tors. eta vs tors. theta energy: -45.839 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: 3 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -469.176888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.176888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.209265 (E_RNA) where: Base-Base interactions energy: -318.426 where: short stacking energy: -153.841 Base-Backbone interact. energy: -0.101 local terms energy: -150.681782 where: bonds (distance) C4'-P energy: -27.896 bonds (distance) P-C4' energy: -27.052 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -43.432 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: 2 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -470.656242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.656242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.711490 (E_RNA) where: Base-Base interactions energy: -318.668 where: short stacking energy: -139.794 Base-Backbone interact. energy: -0.011 local terms energy: -152.032771 where: bonds (distance) C4'-P energy: -29.072 bonds (distance) P-C4' energy: -26.693 flat angles C4'-P-C4' energy: -32.491 flat angles P-C4'-P energy: -21.895 tors. eta vs tors. theta energy: -41.882 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: 262 Temperature: 1.100000 Total energy: -463.411461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.411461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.534244 (E_RNA) where: Base-Base interactions energy: -316.134 where: short stacking energy: -144.535 Base-Backbone interact. energy: -0.803 local terms energy: -146.597399 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -29.982 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -40.847 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -433.940574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.940574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.109430 (E_RNA) where: Base-Base interactions energy: -303.807 where: short stacking energy: -144.398 Base-Backbone interact. energy: -0.293 local terms energy: -130.009950 where: bonds (distance) C4'-P energy: -25.389 bonds (distance) P-C4' energy: -19.336 flat angles C4'-P-C4' energy: -25.350 flat angles P-C4'-P energy: -17.557 tors. eta vs tors. theta energy: -42.378 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -396.221357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.221357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.239069 (E_RNA) where: Base-Base interactions energy: -279.703 where: short stacking energy: -113.415 Base-Backbone interact. energy: -0.397 local terms energy: -116.138862 where: bonds (distance) C4'-P energy: -19.623 bonds (distance) P-C4' energy: -20.474 flat angles C4'-P-C4' energy: -25.492 flat angles P-C4'-P energy: -17.692 tors. eta vs tors. theta energy: -32.859 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: 5 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -316.531066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.531066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.009500 (E_RNA) where: Base-Base interactions energy: -210.746 where: short stacking energy: -83.538 Base-Backbone interact. energy: 0.827 local terms energy: -107.090915 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -24.910 flat angles C4'-P-C4' energy: -25.719 flat angles P-C4'-P energy: -18.000 tors. eta vs tors. theta energy: -12.633 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -324.831239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.831239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.995516 (E_RNA) where: Base-Base interactions energy: -223.385 where: short stacking energy: -93.270 Base-Backbone interact. energy: 0.089 local terms energy: -101.699314 where: bonds (distance) C4'-P energy: -17.921 bonds (distance) P-C4' energy: -20.982 flat angles C4'-P-C4' energy: -24.245 flat angles P-C4'-P energy: -16.081 tors. eta vs tors. theta energy: -22.470 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -311.208792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.208792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.416553 (E_RNA) where: Base-Base interactions energy: -201.894 where: short stacking energy: -87.735 Base-Backbone interact. energy: -0.472 local terms energy: -109.049895 where: bonds (distance) C4'-P energy: -23.148 bonds (distance) P-C4' energy: -25.601 flat angles C4'-P-C4' energy: -23.228 flat angles P-C4'-P energy: -17.284 tors. eta vs tors. theta energy: -19.789 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: 1, replica: 4 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -490.404842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.404842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.404842 (E_RNA) where: Base-Base interactions energy: -342.006 where: short stacking energy: -156.578 Base-Backbone interact. energy: -0.289 local terms energy: -148.109444 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -28.508 flat angles C4'-P-C4' energy: -31.828 flat angles P-C4'-P energy: -17.447 tors. eta vs tors. theta energy: -45.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -479.061451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.061451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.061451 (E_RNA) where: Base-Base interactions energy: -324.884 where: short stacking energy: -148.705 Base-Backbone interact. energy: -0.016 local terms energy: -154.161203 where: bonds (distance) C4'-P energy: -25.706 bonds (distance) P-C4' energy: -28.091 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -23.344 tors. eta vs tors. theta energy: -45.643 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: 3 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -470.261645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.261645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.340823 (E_RNA) where: Base-Base interactions energy: -327.998 where: short stacking energy: -151.941 Base-Backbone interact. energy: -0.007 local terms energy: -142.335680 where: bonds (distance) C4'-P energy: -21.583 bonds (distance) P-C4' energy: -28.295 flat angles C4'-P-C4' energy: -29.653 flat angles P-C4'-P energy: -19.462 tors. eta vs tors. theta energy: -43.343 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: 10 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -478.008072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.008072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.104522 (E_RNA) where: Base-Base interactions energy: -336.211 where: short stacking energy: -151.666 Base-Backbone interact. energy: 1.142 local terms energy: -143.035238 where: bonds (distance) C4'-P energy: -26.941 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -16.774 tors. eta vs tors. theta energy: -43.576 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: 2 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -454.776238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.776238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.806085 (E_RNA) where: Base-Base interactions energy: -319.282 where: short stacking energy: -150.085 Base-Backbone interact. energy: -0.003 local terms energy: -135.521453 where: bonds (distance) C4'-P energy: -23.971 bonds (distance) P-C4' energy: -24.318 flat angles C4'-P-C4' energy: -26.254 flat angles P-C4'-P energy: -18.881 tors. eta vs tors. theta energy: -42.097 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: 263 Temperature: 1.150000 Total energy: -398.737314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.737314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.019856 (E_RNA) where: Base-Base interactions energy: -270.045 where: short stacking energy: -118.465 Base-Backbone interact. energy: -0.268 local terms energy: -128.706619 where: bonds (distance) C4'-P energy: -24.921 bonds (distance) P-C4' energy: -25.724 flat angles C4'-P-C4' energy: -28.613 flat angles P-C4'-P energy: -16.920 tors. eta vs tors. theta energy: -32.528 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -411.641082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.641082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.722261 (E_RNA) where: Base-Base interactions energy: -285.742 where: short stacking energy: -135.046 Base-Backbone interact. energy: -0.599 local terms energy: -125.381188 where: bonds (distance) C4'-P energy: -19.121 bonds (distance) P-C4' energy: -21.001 flat angles C4'-P-C4' energy: -24.855 flat angles P-C4'-P energy: -21.862 tors. eta vs tors. theta energy: -38.543 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: 5 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -320.716431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.716431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.750204 (E_RNA) where: Base-Base interactions energy: -209.697 where: short stacking energy: -92.083 Base-Backbone interact. energy: -0.593 local terms energy: -110.460493 where: bonds (distance) C4'-P energy: -21.958 bonds (distance) P-C4' energy: -27.313 flat angles C4'-P-C4' energy: -20.330 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -19.133 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -307.478434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.478434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.878499 (E_RNA) where: Base-Base interactions energy: -200.854 where: short stacking energy: -91.524 Base-Backbone interact. energy: -0.126 local terms energy: -106.897693 where: bonds (distance) C4'-P energy: -17.099 bonds (distance) P-C4' energy: -22.240 flat angles C4'-P-C4' energy: -28.497 flat angles P-C4'-P energy: -17.368 tors. eta vs tors. theta energy: -21.694 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -291.862583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.862583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.370292 (E_RNA) where: Base-Base interactions energy: -192.821 where: short stacking energy: -91.284 Base-Backbone interact. energy: -0.812 local terms energy: -98.737495 where: bonds (distance) C4'-P energy: -9.977 bonds (distance) P-C4' energy: -24.999 flat angles C4'-P-C4' energy: -24.543 flat angles P-C4'-P energy: -14.931 tors. eta vs tors. theta energy: -24.289 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -482.231955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.231955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.231955 (E_RNA) where: Base-Base interactions energy: -328.042 where: short stacking energy: -149.229 Base-Backbone interact. energy: 0.256 local terms energy: -154.446460 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -30.462 flat angles C4'-P-C4' energy: -32.105 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -42.782 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -479.264923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.264923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.375071 (E_RNA) where: Base-Base interactions energy: -327.803 where: short stacking energy: -149.804 Base-Backbone interact. energy: -0.356 local terms energy: -151.216489 where: bonds (distance) C4'-P energy: -27.622 bonds (distance) P-C4' energy: -28.803 flat angles C4'-P-C4' energy: -29.987 flat angles P-C4'-P energy: -23.417 tors. eta vs tors. theta energy: -41.387 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: 264 Temperature: 1.000000 Total energy: -479.719822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.719822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.742779 (E_RNA) where: Base-Base interactions energy: -329.447 where: short stacking energy: -148.488 Base-Backbone interact. energy: -0.018 local terms energy: -150.277150 where: bonds (distance) C4'-P energy: -24.942 bonds (distance) P-C4' energy: -25.134 flat angles C4'-P-C4' energy: -31.414 flat angles P-C4'-P energy: -24.469 tors. eta vs tors. theta energy: -44.318 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -462.151318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.151318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.156923 (E_RNA) where: Base-Base interactions energy: -311.960 where: short stacking energy: -139.942 Base-Backbone interact. energy: -0.029 local terms energy: -150.167684 where: bonds (distance) C4'-P energy: -28.121 bonds (distance) P-C4' energy: -26.199 flat angles C4'-P-C4' energy: -29.567 flat angles P-C4'-P energy: -23.583 tors. eta vs tors. theta energy: -42.697 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -458.505189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.505189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.599377 (E_RNA) where: Base-Base interactions energy: -307.012 where: short stacking energy: -140.090 Base-Backbone interact. energy: -0.562 local terms energy: -151.025173 where: bonds (distance) C4'-P energy: -29.811 bonds (distance) P-C4' energy: -24.211 flat angles C4'-P-C4' energy: -28.941 flat angles P-C4'-P energy: -21.087 tors. eta vs tors. theta energy: -46.976 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: 264 Temperature: 1.150000 Total energy: -392.618611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.618611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.828371 (E_RNA) where: Base-Base interactions energy: -271.068 where: short stacking energy: -120.246 Base-Backbone interact. energy: -1.066 local terms energy: -120.694632 where: bonds (distance) C4'-P energy: -26.245 bonds (distance) P-C4' energy: -27.808 flat angles C4'-P-C4' energy: -19.524 flat angles P-C4'-P energy: -16.457 tors. eta vs tors. theta energy: -30.660 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: 9 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -398.689807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.689807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.169226 (E_RNA) where: Base-Base interactions energy: -264.708 where: short stacking energy: -127.168 Base-Backbone interact. energy: -0.216 local terms energy: -134.245554 where: bonds (distance) C4'-P energy: -29.487 bonds (distance) P-C4' energy: -21.508 flat angles C4'-P-C4' energy: -29.552 flat angles P-C4'-P energy: -15.706 tors. eta vs tors. theta energy: -37.994 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -292.560548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.560548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.769974 (E_RNA) where: Base-Base interactions energy: -185.251 where: short stacking energy: -88.830 Base-Backbone interact. energy: -0.362 local terms energy: -107.157193 where: bonds (distance) C4'-P energy: -22.296 bonds (distance) P-C4' energy: -23.791 flat angles C4'-P-C4' energy: -19.466 flat angles P-C4'-P energy: -18.653 tors. eta vs tors. theta energy: -22.951 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: 6 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -311.058079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.058079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.136091 (E_RNA) where: Base-Base interactions energy: -198.140 where: short stacking energy: -85.381 Base-Backbone interact. energy: -1.560 local terms energy: -111.436212 where: bonds (distance) C4'-P energy: -18.567 bonds (distance) P-C4' energy: -30.784 flat angles C4'-P-C4' energy: -25.858 flat angles P-C4'-P energy: -13.805 tors. eta vs tors. theta energy: -22.423 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -276.906872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.906872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.944299 (E_RNA) where: Base-Base interactions energy: -184.302 where: short stacking energy: -83.040 Base-Backbone interact. energy: 2.545 local terms energy: -95.186907 where: bonds (distance) C4'-P energy: -24.717 bonds (distance) P-C4' energy: -11.537 flat angles C4'-P-C4' energy: -24.498 flat angles P-C4'-P energy: -19.048 tors. eta vs tors. theta energy: -15.386 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: 1 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -493.061893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.061893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.097266 (E_RNA) where: Base-Base interactions energy: -335.401 where: short stacking energy: -151.428 Base-Backbone interact. energy: -0.001 local terms energy: -157.694853 where: bonds (distance) C4'-P energy: -28.810 bonds (distance) P-C4' energy: -26.861 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -26.247 tors. eta vs tors. theta energy: -45.410 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: 10 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -479.797854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.797854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.856894 (E_RNA) where: Base-Base interactions energy: -324.475 where: short stacking energy: -144.795 Base-Backbone interact. energy: -0.142 local terms energy: -155.239843 where: bonds (distance) C4'-P energy: -27.493 bonds (distance) P-C4' energy: -26.724 flat angles C4'-P-C4' energy: -34.369 flat angles P-C4'-P energy: -24.467 tors. eta vs tors. theta energy: -42.187 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: 265 Temperature: 1.000000 Total energy: -479.030169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.030169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.109047 (E_RNA) where: Base-Base interactions energy: -321.135 where: short stacking energy: -158.257 Base-Backbone interact. energy: -0.286 local terms energy: -157.688581 where: bonds (distance) C4'-P energy: -26.737 bonds (distance) P-C4' energy: -26.891 flat angles C4'-P-C4' energy: -31.394 flat angles P-C4'-P energy: -25.015 tors. eta vs tors. theta energy: -47.652 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: 2 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -479.524461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.524461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.810890 (E_RNA) where: Base-Base interactions energy: -321.829 where: short stacking energy: -155.965 Base-Backbone interact. energy: -0.091 local terms energy: -157.890963 where: bonds (distance) C4'-P energy: -24.986 bonds (distance) P-C4' energy: -33.290 flat angles C4'-P-C4' energy: -29.783 flat angles P-C4'-P energy: -24.019 tors. eta vs tors. theta energy: -45.813 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -444.966610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.966610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.966610 (E_RNA) where: Base-Base interactions energy: -311.750 where: short stacking energy: -139.398 Base-Backbone interact. energy: 1.337 local terms energy: -134.553083 where: bonds (distance) C4'-P energy: -21.338 bonds (distance) P-C4' energy: -22.296 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -21.985 tors. eta vs tors. theta energy: -39.548 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: 6, replica: 9 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -410.974779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.974779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.049223 (E_RNA) where: Base-Base interactions energy: -273.365 where: short stacking energy: -126.106 Base-Backbone interact. energy: -1.105 local terms energy: -136.579027 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -30.141 flat angles C4'-P-C4' energy: -27.137 flat angles P-C4'-P energy: -19.860 tors. eta vs tors. theta energy: -34.909 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -391.986031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.986031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.036633 (E_RNA) where: Base-Base interactions energy: -266.549 where: short stacking energy: -123.836 Base-Backbone interact. energy: -0.248 local terms energy: -125.239873 where: bonds (distance) C4'-P energy: -20.554 bonds (distance) P-C4' energy: -25.022 flat angles C4'-P-C4' energy: -26.754 flat angles P-C4'-P energy: -18.133 tors. eta vs tors. theta energy: -34.777 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -323.368214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.368214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.507442 (E_RNA) where: Base-Base interactions energy: -220.588 where: short stacking energy: -97.086 Base-Backbone interact. energy: 0.209 local terms energy: -103.128353 where: bonds (distance) C4'-P energy: -16.102 bonds (distance) P-C4' energy: -25.989 flat angles C4'-P-C4' energy: -18.962 flat angles P-C4'-P energy: -18.350 tors. eta vs tors. theta energy: -23.726 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: 9, replica: 5 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -331.201197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.201197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.253607 (E_RNA) where: Base-Base interactions energy: -215.744 where: short stacking energy: -95.954 Base-Backbone interact. energy: -0.091 local terms energy: -115.418249 where: bonds (distance) C4'-P energy: -21.166 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -26.983 flat angles P-C4'-P energy: -14.761 tors. eta vs tors. theta energy: -25.060 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: 8 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -305.578904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.578904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.584473 (E_RNA) where: Base-Base interactions energy: -192.441 where: short stacking energy: -92.479 Base-Backbone interact. energy: -0.372 local terms energy: -112.771668 where: bonds (distance) C4'-P energy: -23.824 bonds (distance) P-C4' energy: -28.068 flat angles C4'-P-C4' energy: -19.086 flat angles P-C4'-P energy: -20.939 tors. eta vs tors. theta energy: -20.854 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -486.071533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.071533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.207261 (E_RNA) where: Base-Base interactions energy: -333.006 where: short stacking energy: -151.735 Base-Backbone interact. energy: -0.018 local terms energy: -153.182418 where: bonds (distance) C4'-P energy: -22.539 bonds (distance) P-C4' energy: -26.075 flat angles C4'-P-C4' energy: -32.215 flat angles P-C4'-P energy: -25.297 tors. eta vs tors. theta energy: -47.057 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: 10 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -482.527213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.527213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.593849 (E_RNA) where: Base-Base interactions energy: -333.688 where: short stacking energy: -149.874 Base-Backbone interact. energy: -0.002 local terms energy: -148.903274 where: bonds (distance) C4'-P energy: -30.201 bonds (distance) P-C4' energy: -26.853 flat angles C4'-P-C4' energy: -28.955 flat angles P-C4'-P energy: -17.380 tors. eta vs tors. theta energy: -45.514 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -470.224882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.224882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.388251 (E_RNA) where: Base-Base interactions energy: -321.998 where: short stacking energy: -155.520 Base-Backbone interact. energy: -0.003 local terms energy: -148.386804 where: bonds (distance) C4'-P energy: -27.909 bonds (distance) P-C4' energy: -22.819 flat angles C4'-P-C4' energy: -32.597 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -45.157 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: 2 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -456.381066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.381066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.548681 (E_RNA) where: Base-Base interactions energy: -316.913 where: short stacking energy: -142.120 Base-Backbone interact. energy: -0.344 local terms energy: -139.291629 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -29.044 flat angles P-C4'-P energy: -20.250 tors. eta vs tors. theta energy: -41.546 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -433.966547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.966547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.068235 (E_RNA) where: Base-Base interactions energy: -292.429 where: short stacking energy: -134.712 Base-Backbone interact. energy: -1.489 local terms energy: -140.150563 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -26.702 flat angles C4'-P-C4' energy: -27.315 flat angles P-C4'-P energy: -20.904 tors. eta vs tors. theta energy: -40.687 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: 266 Temperature: 1.150000 Total energy: -457.951339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.951339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.076923 (E_RNA) where: Base-Base interactions energy: -317.357 where: short stacking energy: -138.127 Base-Backbone interact. energy: -0.021 local terms energy: -140.699011 where: bonds (distance) C4'-P energy: -24.030 bonds (distance) P-C4' energy: -24.518 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -20.507 tors. eta vs tors. theta energy: -41.230 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: 7 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -379.595086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.595086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.595086 (E_RNA) where: Base-Base interactions energy: -253.661 where: short stacking energy: -107.436 Base-Backbone interact. energy: -1.395 local terms energy: -124.538989 where: bonds (distance) C4'-P energy: -19.987 bonds (distance) P-C4' energy: -24.455 flat angles C4'-P-C4' energy: -27.720 flat angles P-C4'-P energy: -19.385 tors. eta vs tors. theta energy: -32.992 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: 8, replica: 6 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -333.473864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.473864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.730192 (E_RNA) where: Base-Base interactions energy: -211.359 where: short stacking energy: -98.559 Base-Backbone interact. energy: -0.248 local terms energy: -122.122399 where: bonds (distance) C4'-P energy: -29.027 bonds (distance) P-C4' energy: -24.692 flat angles C4'-P-C4' energy: -27.157 flat angles P-C4'-P energy: -17.770 tors. eta vs tors. theta energy: -23.477 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -325.561159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.561159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.657366 (E_RNA) where: Base-Base interactions energy: -223.324 where: short stacking energy: -92.995 Base-Backbone interact. energy: -1.230 local terms energy: -101.103278 where: bonds (distance) C4'-P energy: -23.351 bonds (distance) P-C4' energy: -21.304 flat angles C4'-P-C4' energy: -19.832 flat angles P-C4'-P energy: -14.374 tors. eta vs tors. theta energy: -22.242 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: 10, replica: 5 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -319.438871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.438871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.447907 (E_RNA) where: Base-Base interactions energy: -206.537 where: short stacking energy: -97.347 Base-Backbone interact. energy: -0.629 local terms energy: -112.282137 where: bonds (distance) C4'-P energy: -29.342 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -19.968 flat angles P-C4'-P energy: -17.778 tors. eta vs tors. theta energy: -21.470 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -491.738277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.738277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.757472 (E_RNA) where: Base-Base interactions energy: -335.664 where: short stacking energy: -154.158 Base-Backbone interact. energy: -0.298 local terms energy: -155.795608 where: bonds (distance) C4'-P energy: -26.879 bonds (distance) P-C4' energy: -28.472 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -25.819 tors. eta vs tors. theta energy: -43.112 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -472.196613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.196613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.249885 (E_RNA) where: Base-Base interactions energy: -327.934 where: short stacking energy: -149.595 Base-Backbone interact. energy: -0.936 local terms energy: -143.380563 where: bonds (distance) C4'-P energy: -24.610 bonds (distance) P-C4' energy: -27.075 flat angles C4'-P-C4' energy: -28.572 flat angles P-C4'-P energy: -18.100 tors. eta vs tors. theta energy: -45.023 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: 4 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -471.725432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.725432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.805460 (E_RNA) where: Base-Base interactions energy: -328.616 where: short stacking energy: -154.421 Base-Backbone interact. energy: -0.002 local terms energy: -143.187363 where: bonds (distance) C4'-P energy: -25.641 bonds (distance) P-C4' energy: -26.032 flat angles C4'-P-C4' energy: -29.769 flat angles P-C4'-P energy: -19.298 tors. eta vs tors. theta energy: -42.448 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: 2 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -470.757298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.757298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.770752 (E_RNA) where: Base-Base interactions energy: -319.507 where: short stacking energy: -156.852 Base-Backbone interact. energy: -0.639 local terms energy: -150.624184 where: bonds (distance) C4'-P energy: -26.514 bonds (distance) P-C4' energy: -28.085 flat angles C4'-P-C4' energy: -27.710 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -46.419 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -418.169851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.169851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.184027 (E_RNA) where: Base-Base interactions energy: -287.799 where: short stacking energy: -126.026 Base-Backbone interact. energy: -0.251 local terms energy: -130.134325 where: bonds (distance) C4'-P energy: -24.632 bonds (distance) P-C4' energy: -22.151 flat angles C4'-P-C4' energy: -28.262 flat angles P-C4'-P energy: -17.874 tors. eta vs tors. theta energy: -37.215 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: 3 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -440.200886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.200886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.268158 (E_RNA) where: Base-Base interactions energy: -305.388 where: short stacking energy: -138.484 Base-Backbone interact. energy: -0.037 local terms energy: -134.842861 where: bonds (distance) C4'-P energy: -22.793 bonds (distance) P-C4' energy: -22.403 flat angles C4'-P-C4' energy: -29.476 flat angles P-C4'-P energy: -17.897 tors. eta vs tors. theta energy: -42.274 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -381.776523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.776523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.841652 (E_RNA) where: Base-Base interactions energy: -269.273 where: short stacking energy: -119.016 Base-Backbone interact. energy: -0.134 local terms energy: -112.434798 where: bonds (distance) C4'-P energy: -20.801 bonds (distance) P-C4' energy: -17.128 flat angles C4'-P-C4' energy: -27.773 flat angles P-C4'-P energy: -18.463 tors. eta vs tors. theta energy: -28.270 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -345.365110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.365110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.772845 (E_RNA) where: Base-Base interactions energy: -239.575 where: short stacking energy: -111.509 Base-Backbone interact. energy: 0.430 local terms energy: -106.627469 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -17.031 flat angles C4'-P-C4' energy: -25.576 flat angles P-C4'-P energy: -12.177 tors. eta vs tors. theta energy: -28.002 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -327.217994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.217994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.365512 (E_RNA) where: Base-Base interactions energy: -219.177 where: short stacking energy: -101.903 Base-Backbone interact. energy: -0.111 local terms energy: -108.077638 where: bonds (distance) C4'-P energy: -24.577 bonds (distance) P-C4' energy: -21.262 flat angles C4'-P-C4' energy: -20.981 flat angles P-C4'-P energy: -17.405 tors. eta vs tors. theta energy: -23.853 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: 5 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -308.245410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.245410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.688239 (E_RNA) where: Base-Base interactions energy: -203.217 where: short stacking energy: -90.246 Base-Backbone interact. energy: -1.080 local terms energy: -104.390890 where: bonds (distance) C4'-P energy: -24.200 bonds (distance) P-C4' energy: -19.035 flat angles C4'-P-C4' energy: -27.751 flat angles P-C4'-P energy: -15.080 tors. eta vs tors. theta energy: -18.324 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: 1, replica: 1 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -496.331851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.331851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.559501 (E_RNA) where: Base-Base interactions energy: -339.472 where: short stacking energy: -159.864 Base-Backbone interact. energy: -0.441 local terms energy: -156.646819 where: bonds (distance) C4'-P energy: -30.236 bonds (distance) P-C4' energy: -23.469 flat angles C4'-P-C4' energy: -33.238 flat angles P-C4'-P energy: -23.747 tors. eta vs tors. theta energy: -45.957 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: 10 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -482.136626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.136626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.567562 (E_RNA) where: Base-Base interactions energy: -335.874 where: short stacking energy: -153.668 Base-Backbone interact. energy: -0.744 local terms energy: -145.949064 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -28.329 flat angles C4'-P-C4' energy: -29.087 flat angles P-C4'-P energy: -18.564 tors. eta vs tors. theta energy: -43.619 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -478.297106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.297106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.400863 (E_RNA) where: Base-Base interactions energy: -334.185 where: short stacking energy: -157.897 Base-Backbone interact. energy: -0.009 local terms energy: -144.207297 where: bonds (distance) C4'-P energy: -21.821 bonds (distance) P-C4' energy: -25.127 flat angles C4'-P-C4' energy: -30.621 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: -44.008 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -469.852218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.852218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.856813 (E_RNA) where: Base-Base interactions energy: -322.714 where: short stacking energy: -146.346 Base-Backbone interact. energy: -0.023 local terms energy: -147.119315 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -22.438 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -45.435 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: 3 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -415.571173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.571173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.618994 (E_RNA) where: Base-Base interactions energy: -276.463 where: short stacking energy: -123.766 Base-Backbone interact. energy: -0.690 local terms energy: -138.466033 where: bonds (distance) C4'-P energy: -26.295 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -29.128 flat angles P-C4'-P energy: -21.079 tors. eta vs tors. theta energy: -34.943 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -401.440406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.440406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.513510 (E_RNA) where: Base-Base interactions energy: -284.917 where: short stacking energy: -129.361 Base-Backbone interact. energy: 0.446 local terms energy: -117.042685 where: bonds (distance) C4'-P energy: -19.972 bonds (distance) P-C4' energy: -23.307 flat angles C4'-P-C4' energy: -19.847 flat angles P-C4'-P energy: -20.671 tors. eta vs tors. theta energy: -33.245 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -366.074674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.074674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.337212 (E_RNA) where: Base-Base interactions energy: -249.797 where: short stacking energy: -109.457 Base-Backbone interact. energy: -0.198 local terms energy: -116.342343 where: bonds (distance) C4'-P energy: -25.405 bonds (distance) P-C4' energy: -23.185 flat angles C4'-P-C4' energy: -23.119 flat angles P-C4'-P energy: -20.522 tors. eta vs tors. theta energy: -24.110 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: 8, replica: 6 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -300.905746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.905746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.052210 (E_RNA) where: Base-Base interactions energy: -189.112 where: short stacking energy: -89.218 Base-Backbone interact. energy: -0.426 local terms energy: -111.513499 where: bonds (distance) C4'-P energy: -15.913 bonds (distance) P-C4' energy: -26.967 flat angles C4'-P-C4' energy: -28.572 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -20.609 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: 5 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -330.205192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.205192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.357215 (E_RNA) where: Base-Base interactions energy: -219.078 where: short stacking energy: -106.355 Base-Backbone interact. energy: -0.263 local terms energy: -111.016062 where: bonds (distance) C4'-P energy: -17.303 bonds (distance) P-C4' energy: -19.022 flat angles C4'-P-C4' energy: -22.844 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -31.702 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -311.055618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.055618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.143865 (E_RNA) where: Base-Base interactions energy: -199.045 where: short stacking energy: -84.167 Base-Backbone interact. energy: -0.424 local terms energy: -111.674680 where: bonds (distance) C4'-P energy: -21.945 bonds (distance) P-C4' energy: -26.913 flat angles C4'-P-C4' energy: -28.956 flat angles P-C4'-P energy: -15.176 tors. eta vs tors. theta energy: -18.684 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: 1 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -490.765677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.765677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.787099 (E_RNA) where: Base-Base interactions energy: -342.292 where: short stacking energy: -153.526 Base-Backbone interact. energy: -0.001 local terms energy: -148.493648 where: bonds (distance) C4'-P energy: -20.188 bonds (distance) P-C4' energy: -27.863 flat angles C4'-P-C4' energy: -33.065 flat angles P-C4'-P energy: -24.946 tors. eta vs tors. theta energy: -42.431 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -468.284974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.284974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.378582 (E_RNA) where: Base-Base interactions energy: -326.866 where: short stacking energy: -151.537 Base-Backbone interact. energy: -0.015 local terms energy: -141.497892 where: bonds (distance) C4'-P energy: -25.108 bonds (distance) P-C4' energy: -20.853 flat angles C4'-P-C4' energy: -33.184 flat angles P-C4'-P energy: -19.391 tors. eta vs tors. theta energy: -42.961 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -466.644910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.644910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.659580 (E_RNA) where: Base-Base interactions energy: -326.432 where: short stacking energy: -140.019 Base-Backbone interact. energy: -0.162 local terms energy: -140.065605 where: bonds (distance) C4'-P energy: -24.881 bonds (distance) P-C4' energy: -23.014 flat angles C4'-P-C4' energy: -30.044 flat angles P-C4'-P energy: -21.037 tors. eta vs tors. theta energy: -41.089 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -473.598312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.598312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.614470 (E_RNA) where: Base-Base interactions energy: -328.759 where: short stacking energy: -141.841 Base-Backbone interact. energy: 1.296 local terms energy: -146.151321 where: bonds (distance) C4'-P energy: -25.263 bonds (distance) P-C4' energy: -28.169 flat angles C4'-P-C4' energy: -31.687 flat angles P-C4'-P energy: -17.052 tors. eta vs tors. theta energy: -43.979 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -425.254693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.254693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.547450 (E_RNA) where: Base-Base interactions energy: -289.078 where: short stacking energy: -141.419 Base-Backbone interact. energy: -1.042 local terms energy: -135.427027 where: bonds (distance) C4'-P energy: -29.367 bonds (distance) P-C4' energy: -17.254 flat angles C4'-P-C4' energy: -28.577 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -38.361 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -382.705201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.705201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.830566 (E_RNA) where: Base-Base interactions energy: -252.368 where: short stacking energy: -116.395 Base-Backbone interact. energy: -0.299 local terms energy: -130.163716 where: bonds (distance) C4'-P energy: -18.350 bonds (distance) P-C4' energy: -29.319 flat angles C4'-P-C4' energy: -27.446 flat angles P-C4'-P energy: -20.856 tors. eta vs tors. theta energy: -34.192 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -407.705503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.705503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.052364 (E_RNA) where: Base-Base interactions energy: -276.722 where: short stacking energy: -129.302 Base-Backbone interact. energy: -0.216 local terms energy: -131.114684 where: bonds (distance) C4'-P energy: -23.230 bonds (distance) P-C4' energy: -25.947 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -12.861 tors. eta vs tors. theta energy: -39.283 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: 6 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -321.669650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.669650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.678758 (E_RNA) where: Base-Base interactions energy: -200.940 where: short stacking energy: -92.760 Base-Backbone interact. energy: 0.361 local terms energy: -121.099639 where: bonds (distance) C4'-P energy: -24.402 bonds (distance) P-C4' energy: -31.542 flat angles C4'-P-C4' energy: -25.963 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: -18.412 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -295.886885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.886885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.218990 (E_RNA) where: Base-Base interactions energy: -192.735 where: short stacking energy: -82.580 Base-Backbone interact. energy: -1.748 local terms energy: -101.736468 where: bonds (distance) C4'-P energy: -22.945 bonds (distance) P-C4' energy: -22.522 flat angles C4'-P-C4' energy: -23.537 flat angles P-C4'-P energy: -18.221 tors. eta vs tors. theta energy: -14.512 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -286.804960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.804960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.807807 (E_RNA) where: Base-Base interactions energy: -179.515 where: short stacking energy: -80.879 Base-Backbone interact. energy: -0.484 local terms energy: -106.809522 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -28.218 flat angles C4'-P-C4' energy: -26.822 flat angles P-C4'-P energy: -13.546 tors. eta vs tors. theta energy: -14.618 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -488.316221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.316221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.320181 (E_RNA) where: Base-Base interactions energy: -331.561 where: short stacking energy: -151.854 Base-Backbone interact. energy: 0.143 local terms energy: -156.902251 where: bonds (distance) C4'-P energy: -32.414 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -24.097 tors. eta vs tors. theta energy: -43.093 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: 270 Temperature: 0.950000 Total energy: -473.417618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.417618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.417618 (E_RNA) where: Base-Base interactions energy: -326.365 where: short stacking energy: -149.084 Base-Backbone interact. energy: -0.828 local terms energy: -146.224700 where: bonds (distance) C4'-P energy: -26.019 bonds (distance) P-C4' energy: -28.509 flat angles C4'-P-C4' energy: -27.331 flat angles P-C4'-P energy: -20.722 tors. eta vs tors. theta energy: -43.643 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: 10 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -488.208513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.208513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.410994 (E_RNA) where: Base-Base interactions energy: -334.307 where: short stacking energy: -154.278 Base-Backbone interact. energy: -0.014 local terms energy: -154.089709 where: bonds (distance) C4'-P energy: -25.645 bonds (distance) P-C4' energy: -28.891 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -22.587 tors. eta vs tors. theta energy: -45.137 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -476.758621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.758621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.277886 (E_RNA) where: Base-Base interactions energy: -321.665 where: short stacking energy: -143.744 Base-Backbone interact. energy: -0.000 local terms energy: -155.612569 where: bonds (distance) C4'-P energy: -26.932 bonds (distance) P-C4' energy: -30.101 flat angles C4'-P-C4' energy: -29.572 flat angles P-C4'-P energy: -25.521 tors. eta vs tors. theta energy: -43.487 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -446.610652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.610652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.711296 (E_RNA) where: Base-Base interactions energy: -314.852 where: short stacking energy: -129.335 Base-Backbone interact. energy: -0.254 local terms energy: -131.605558 where: bonds (distance) C4'-P energy: -21.859 bonds (distance) P-C4' energy: -29.131 flat angles C4'-P-C4' energy: -23.511 flat angles P-C4'-P energy: -18.075 tors. eta vs tors. theta energy: -39.030 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: 270 Temperature: 1.150000 Total energy: -372.216659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.216659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.237769 (E_RNA) where: Base-Base interactions energy: -253.692 where: short stacking energy: -118.075 Base-Backbone interact. energy: -0.338 local terms energy: -118.208376 where: bonds (distance) C4'-P energy: -23.526 bonds (distance) P-C4' energy: -20.663 flat angles C4'-P-C4' energy: -27.782 flat angles P-C4'-P energy: -14.218 tors. eta vs tors. theta energy: -32.020 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -416.928787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.928787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.948674 (E_RNA) where: Base-Base interactions energy: -276.480 where: short stacking energy: -131.722 Base-Backbone interact. energy: -0.344 local terms energy: -140.124374 where: bonds (distance) C4'-P energy: -21.946 bonds (distance) P-C4' energy: -31.317 flat angles C4'-P-C4' energy: -26.875 flat angles P-C4'-P energy: -25.040 tors. eta vs tors. theta energy: -34.946 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: 270 Temperature: 1.250000 Total energy: -325.511436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.511436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.549213 (E_RNA) where: Base-Base interactions energy: -208.942 where: short stacking energy: -93.657 Base-Backbone interact. energy: -0.223 local terms energy: -116.383544 where: bonds (distance) C4'-P energy: -27.687 bonds (distance) P-C4' energy: -27.051 flat angles C4'-P-C4' energy: -16.325 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: -22.073 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: 270 Temperature: 1.300000 Total energy: -314.120750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.120750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.153323 (E_RNA) where: Base-Base interactions energy: -212.162 where: short stacking energy: -83.710 Base-Backbone interact. energy: -0.155 local terms energy: -101.836219 where: bonds (distance) C4'-P energy: -17.531 bonds (distance) P-C4' energy: -29.105 flat angles C4'-P-C4' energy: -20.511 flat angles P-C4'-P energy: -15.933 tors. eta vs tors. theta energy: -18.756 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -294.497611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.497611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.797006 (E_RNA) where: Base-Base interactions energy: -191.528 where: short stacking energy: -81.538 Base-Backbone interact. energy: -0.158 local terms energy: -103.110850 where: bonds (distance) C4'-P energy: -22.002 bonds (distance) P-C4' energy: -23.188 flat angles C4'-P-C4' energy: -25.330 flat angles P-C4'-P energy: -14.102 tors. eta vs tors. theta energy: -18.489 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: 271 Temperature: 0.900000 Total energy: -486.306507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.306507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.383227 (E_RNA) where: Base-Base interactions energy: -332.413 where: short stacking energy: -155.455 Base-Backbone interact. energy: -0.035 local terms energy: -153.934930 where: bonds (distance) C4'-P energy: -27.425 bonds (distance) P-C4' energy: -26.830 flat angles C4'-P-C4' energy: -33.834 flat angles P-C4'-P energy: -19.627 tors. eta vs tors. theta energy: -46.219 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -484.404432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.404432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.426446 (E_RNA) where: Base-Base interactions energy: -327.329 where: short stacking energy: -147.061 Base-Backbone interact. energy: 0.039 local terms energy: -157.137083 where: bonds (distance) C4'-P energy: -27.868 bonds (distance) P-C4' energy: -29.670 flat angles C4'-P-C4' energy: -29.218 flat angles P-C4'-P energy: -25.754 tors. eta vs tors. theta energy: -44.626 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: 271 Temperature: 1.000000 Total energy: -481.143448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.143448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.189402 (E_RNA) where: Base-Base interactions energy: -325.676 where: short stacking energy: -153.924 Base-Backbone interact. energy: -0.292 local terms energy: -155.221197 where: bonds (distance) C4'-P energy: -30.717 bonds (distance) P-C4' energy: -29.390 flat angles C4'-P-C4' energy: -26.058 flat angles P-C4'-P energy: -22.355 tors. eta vs tors. theta energy: -46.702 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: 271 Temperature: 1.050000 Total energy: -447.170098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.170098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.280663 (E_RNA) where: Base-Base interactions energy: -312.682 where: short stacking energy: -141.828 Base-Backbone interact. energy: -0.790 local terms energy: -133.808572 where: bonds (distance) C4'-P energy: -28.120 bonds (distance) P-C4' energy: -27.333 flat angles C4'-P-C4' energy: -25.241 flat angles P-C4'-P energy: -16.122 tors. eta vs tors. theta energy: -36.992 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: 2 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -447.501700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.501700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.562423 (E_RNA) where: Base-Base interactions energy: -309.363 where: short stacking energy: -136.035 Base-Backbone interact. energy: -0.232 local terms energy: -137.967823 where: bonds (distance) C4'-P energy: -26.303 bonds (distance) P-C4' energy: -29.786 flat angles C4'-P-C4' energy: -24.637 flat angles P-C4'-P energy: -15.106 tors. eta vs tors. theta energy: -42.136 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -420.181464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.181464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.209814 (E_RNA) where: Base-Base interactions energy: -279.251 where: short stacking energy: -112.788 Base-Backbone interact. energy: -0.657 local terms energy: -140.301728 where: bonds (distance) C4'-P energy: -28.282 bonds (distance) P-C4' energy: -29.284 flat angles C4'-P-C4' energy: -29.752 flat angles P-C4'-P energy: -19.303 tors. eta vs tors. theta energy: -33.681 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -349.601774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.601774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.603740 (E_RNA) where: Base-Base interactions energy: -225.321 where: short stacking energy: -103.310 Base-Backbone interact. energy: -0.555 local terms energy: -123.727497 where: bonds (distance) C4'-P energy: -19.037 bonds (distance) P-C4' energy: -29.556 flat angles C4'-P-C4' energy: -27.333 flat angles P-C4'-P energy: -15.828 tors. eta vs tors. theta energy: -31.974 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -343.444776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.444776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.605041 (E_RNA) where: Base-Base interactions energy: -235.824 where: short stacking energy: -109.987 Base-Backbone interact. energy: 0.608 local terms energy: -108.388490 where: bonds (distance) C4'-P energy: -21.143 bonds (distance) P-C4' energy: -27.337 flat angles C4'-P-C4' energy: -16.079 flat angles P-C4'-P energy: -14.209 tors. eta vs tors. theta energy: -29.621 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -334.794513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.794513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.870472 (E_RNA) where: Base-Base interactions energy: -212.490 where: short stacking energy: -99.570 Base-Backbone interact. energy: -0.223 local terms energy: -122.157472 where: bonds (distance) C4'-P energy: -25.335 bonds (distance) P-C4' energy: -25.714 flat angles C4'-P-C4' energy: -19.935 flat angles P-C4'-P energy: -19.252 tors. eta vs tors. theta energy: -31.921 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -304.177424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.177424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.675269 (E_RNA) where: Base-Base interactions energy: -194.409 where: short stacking energy: -93.375 Base-Backbone interact. energy: -0.293 local terms energy: -109.972530 where: bonds (distance) C4'-P energy: -18.309 bonds (distance) P-C4' energy: -27.309 flat angles C4'-P-C4' energy: -28.879 flat angles P-C4'-P energy: -14.205 tors. eta vs tors. theta energy: -21.270 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -488.663824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.663824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.669066 (E_RNA) where: Base-Base interactions energy: -339.181 where: short stacking energy: -154.770 Base-Backbone interact. energy: 0.318 local terms energy: -149.805389 where: bonds (distance) C4'-P energy: -22.369 bonds (distance) P-C4' energy: -29.245 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -20.513 tors. eta vs tors. theta energy: -46.170 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: 1 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -481.076429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.076429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.178586 (E_RNA) where: Base-Base interactions energy: -332.603 where: short stacking energy: -151.615 Base-Backbone interact. energy: -0.005 local terms energy: -148.570856 where: bonds (distance) C4'-P energy: -26.673 bonds (distance) P-C4' energy: -26.821 flat angles C4'-P-C4' energy: -28.476 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -44.801 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: 3, replica: 4 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -472.594334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.594334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.710383 (E_RNA) where: Base-Base interactions energy: -323.921 where: short stacking energy: -151.389 Base-Backbone interact. energy: -0.003 local terms energy: -148.786164 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -26.187 flat angles C4'-P-C4' energy: -27.301 flat angles P-C4'-P energy: -25.792 tors. eta vs tors. theta energy: -46.307 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: 272 Temperature: 1.050000 Total energy: -456.128629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.128629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.298600 (E_RNA) where: Base-Base interactions energy: -310.170 where: short stacking energy: -146.187 Base-Backbone interact. energy: -0.060 local terms energy: -146.068755 where: bonds (distance) C4'-P energy: -24.626 bonds (distance) P-C4' energy: -29.271 flat angles C4'-P-C4' energy: -28.127 flat angles P-C4'-P energy: -21.128 tors. eta vs tors. theta energy: -42.917 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: 5, replica: 2 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -413.740858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.740858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.866473 (E_RNA) where: Base-Base interactions energy: -275.081 where: short stacking energy: -126.771 Base-Backbone interact. energy: -0.084 local terms energy: -138.701391 where: bonds (distance) C4'-P energy: -26.886 bonds (distance) P-C4' energy: -26.190 flat angles C4'-P-C4' energy: -26.707 flat angles P-C4'-P energy: -18.951 tors. eta vs tors. theta energy: -39.968 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -417.235126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.235126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.235126 (E_RNA) where: Base-Base interactions energy: -284.140 where: short stacking energy: -127.315 Base-Backbone interact. energy: -0.105 local terms energy: -132.989994 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -21.789 flat angles C4'-P-C4' energy: -29.807 flat angles P-C4'-P energy: -18.226 tors. eta vs tors. theta energy: -38.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -341.665489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.665489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.716633 (E_RNA) where: Base-Base interactions energy: -236.347 where: short stacking energy: -107.027 Base-Backbone interact. energy: -0.971 local terms energy: -104.398730 where: bonds (distance) C4'-P energy: -20.338 bonds (distance) P-C4' energy: -18.981 flat angles C4'-P-C4' energy: -25.637 flat angles P-C4'-P energy: -12.644 tors. eta vs tors. theta energy: -26.798 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: 272 Temperature: 1.250000 Total energy: -340.412574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.412574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.712513 (E_RNA) where: Base-Base interactions energy: -224.020 where: short stacking energy: -101.909 Base-Backbone interact. energy: -1.009 local terms energy: -115.683184 where: bonds (distance) C4'-P energy: -24.325 bonds (distance) P-C4' energy: -31.055 flat angles C4'-P-C4' energy: -18.231 flat angles P-C4'-P energy: -13.505 tors. eta vs tors. theta energy: -28.568 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -332.656266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.656266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.756377 (E_RNA) where: Base-Base interactions energy: -217.358 where: short stacking energy: -99.732 Base-Backbone interact. energy: -0.421 local terms energy: -114.976834 where: bonds (distance) C4'-P energy: -25.736 bonds (distance) P-C4' energy: -24.150 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -12.232 tors. eta vs tors. theta energy: -23.378 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -328.984630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.984630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.105721 (E_RNA) where: Base-Base interactions energy: -227.181 where: short stacking energy: -96.803 Base-Backbone interact. energy: -0.134 local terms energy: -101.791623 where: bonds (distance) C4'-P energy: -20.640 bonds (distance) P-C4' energy: -24.634 flat angles C4'-P-C4' energy: -24.094 flat angles P-C4'-P energy: -13.207 tors. eta vs tors. theta energy: -19.216 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: 10 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -488.776508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.776508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.839897 (E_RNA) where: Base-Base interactions energy: -340.737 where: short stacking energy: -155.010 Base-Backbone interact. energy: -0.151 local terms energy: -147.952532 where: bonds (distance) C4'-P energy: -28.837 bonds (distance) P-C4' energy: -26.413 flat angles C4'-P-C4' energy: -28.657 flat angles P-C4'-P energy: -17.917 tors. eta vs tors. theta energy: -46.128 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: 273 Temperature: 0.950000 Total energy: -484.822439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.822439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.856486 (E_RNA) where: Base-Base interactions energy: -334.636 where: short stacking energy: -156.912 Base-Backbone interact. energy: -0.207 local terms energy: -150.013480 where: bonds (distance) C4'-P energy: -24.311 bonds (distance) P-C4' energy: -25.260 flat angles C4'-P-C4' energy: -32.468 flat angles P-C4'-P energy: -22.768 tors. eta vs tors. theta energy: -45.208 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: 3, replica: 4 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -483.484548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.484548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.552604 (E_RNA) where: Base-Base interactions energy: -340.498 where: short stacking energy: -151.172 Base-Backbone interact. energy: -0.878 local terms energy: -142.177002 where: bonds (distance) C4'-P energy: -27.964 bonds (distance) P-C4' energy: -21.373 flat angles C4'-P-C4' energy: -28.823 flat angles P-C4'-P energy: -20.564 tors. eta vs tors. theta energy: -43.452 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: 273 Temperature: 1.050000 Total energy: -453.210897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.210897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.230869 (E_RNA) where: Base-Base interactions energy: -317.286 where: short stacking energy: -153.670 Base-Backbone interact. energy: -0.077 local terms energy: -135.867407 where: bonds (distance) C4'-P energy: -26.253 bonds (distance) P-C4' energy: -13.807 flat angles C4'-P-C4' energy: -28.652 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -45.400 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: 2 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -419.287305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.287305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.372511 (E_RNA) where: Base-Base interactions energy: -282.719 where: short stacking energy: -136.553 Base-Backbone interact. energy: -0.602 local terms energy: -136.051076 where: bonds (distance) C4'-P energy: -28.490 bonds (distance) P-C4' energy: -26.297 flat angles C4'-P-C4' energy: -29.127 flat angles P-C4'-P energy: -14.155 tors. eta vs tors. theta energy: -37.982 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -376.261515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.261515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.503866 (E_RNA) where: Base-Base interactions energy: -253.038 where: short stacking energy: -118.088 Base-Backbone interact. energy: -0.298 local terms energy: -123.167677 where: bonds (distance) C4'-P energy: -19.466 bonds (distance) P-C4' energy: -25.354 flat angles C4'-P-C4' energy: -26.761 flat angles P-C4'-P energy: -19.732 tors. eta vs tors. theta energy: -31.855 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: 9 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -401.988942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.988942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.055420 (E_RNA) where: Base-Base interactions energy: -266.509 where: short stacking energy: -114.403 Base-Backbone interact. energy: -1.305 local terms energy: -134.241124 where: bonds (distance) C4'-P energy: -22.286 bonds (distance) P-C4' energy: -30.826 flat angles C4'-P-C4' energy: -27.182 flat angles P-C4'-P energy: -22.388 tors. eta vs tors. theta energy: -31.559 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: 5 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -320.861804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.861804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.092785 (E_RNA) where: Base-Base interactions energy: -216.412 where: short stacking energy: -97.136 Base-Backbone interact. energy: -0.546 local terms energy: -104.134255 where: bonds (distance) C4'-P energy: -16.451 bonds (distance) P-C4' energy: -20.751 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -18.453 tors. eta vs tors. theta energy: -18.341 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -295.666296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.666296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.825613 (E_RNA) where: Base-Base interactions energy: -189.054 where: short stacking energy: -93.671 Base-Backbone interact. energy: -0.329 local terms energy: -106.442690 where: bonds (distance) C4'-P energy: -25.111 bonds (distance) P-C4' energy: -28.235 flat angles C4'-P-C4' energy: -22.069 flat angles P-C4'-P energy: -15.581 tors. eta vs tors. theta energy: -15.447 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -329.712631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.712631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.729076 (E_RNA) where: Base-Base interactions energy: -219.435 where: short stacking energy: -95.983 Base-Backbone interact. energy: -0.454 local terms energy: -109.839257 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -30.079 flat angles C4'-P-C4' energy: -17.994 flat angles P-C4'-P energy: -16.906 tors. eta vs tors. theta energy: -22.978 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -490.534418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.534418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.653419 (E_RNA) where: Base-Base interactions energy: -334.066 where: short stacking energy: -148.493 Base-Backbone interact. energy: -0.159 local terms energy: -156.427916 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -30.208 flat angles C4'-P-C4' energy: -32.646 flat angles P-C4'-P energy: -22.915 tors. eta vs tors. theta energy: -44.676 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: 1 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -488.926494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.926494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.981719 (E_RNA) where: Base-Base interactions energy: -337.521 where: short stacking energy: -161.051 Base-Backbone interact. energy: -0.002 local terms energy: -151.459498 where: bonds (distance) C4'-P energy: -28.907 bonds (distance) P-C4' energy: -23.913 flat angles C4'-P-C4' energy: -31.526 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: -44.957 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: 274 Temperature: 1.000000 Total energy: -482.415264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.415264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.482326 (E_RNA) where: Base-Base interactions energy: -334.252 where: short stacking energy: -151.146 Base-Backbone interact. energy: -0.215 local terms energy: -148.014799 where: bonds (distance) C4'-P energy: -27.321 bonds (distance) P-C4' energy: -25.371 flat angles C4'-P-C4' energy: -31.291 flat angles P-C4'-P energy: -19.899 tors. eta vs tors. theta energy: -44.133 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: 3 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -448.688669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.688669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.688669 (E_RNA) where: Base-Base interactions energy: -308.299 where: short stacking energy: -145.193 Base-Backbone interact. energy: 0.450 local terms energy: -140.839359 where: bonds (distance) C4'-P energy: -19.353 bonds (distance) P-C4' energy: -25.162 flat angles C4'-P-C4' energy: -31.345 flat angles P-C4'-P energy: -18.945 tors. eta vs tors. theta energy: -46.034 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: 5, replica: 2 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -412.264626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.264626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.395541 (E_RNA) where: Base-Base interactions energy: -281.332 where: short stacking energy: -126.287 Base-Backbone interact. energy: -0.201 local terms energy: -130.862130 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -29.754 flat angles C4'-P-C4' energy: -25.720 flat angles P-C4'-P energy: -19.538 tors. eta vs tors. theta energy: -28.767 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: 8 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -360.675333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.675333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.723335 (E_RNA) where: Base-Base interactions energy: -244.646 where: short stacking energy: -109.367 Base-Backbone interact. energy: -0.184 local terms energy: -115.893571 where: bonds (distance) C4'-P energy: -27.765 bonds (distance) P-C4' energy: -19.781 flat angles C4'-P-C4' energy: -27.923 flat angles P-C4'-P energy: -16.597 tors. eta vs tors. theta energy: -23.827 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: 274 Temperature: 1.200000 Total energy: -400.369847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.369847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.860690 (E_RNA) where: Base-Base interactions energy: -265.862 where: short stacking energy: -127.372 Base-Backbone interact. energy: -0.130 local terms energy: -134.868409 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -27.663 flat angles P-C4'-P energy: -22.433 tors. eta vs tors. theta energy: -34.300 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -324.145544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.145544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.263682 (E_RNA) where: Base-Base interactions energy: -204.407 where: short stacking energy: -90.718 Base-Backbone interact. energy: -0.243 local terms energy: -119.613703 where: bonds (distance) C4'-P energy: -23.446 bonds (distance) P-C4' energy: -26.845 flat angles C4'-P-C4' energy: -28.290 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -19.649 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -315.908172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.908172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.036153 (E_RNA) where: Base-Base interactions energy: -209.026 where: short stacking energy: -96.291 Base-Backbone interact. energy: -0.638 local terms energy: -106.372020 where: bonds (distance) C4'-P energy: -20.752 bonds (distance) P-C4' energy: -20.501 flat angles C4'-P-C4' energy: -22.738 flat angles P-C4'-P energy: -15.651 tors. eta vs tors. theta energy: -26.731 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -301.176958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.176958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.176958 (E_RNA) where: Base-Base interactions energy: -204.122 where: short stacking energy: -82.919 Base-Backbone interact. energy: 0.234 local terms energy: -97.289399 where: bonds (distance) C4'-P energy: -11.229 bonds (distance) P-C4' energy: -25.993 flat angles C4'-P-C4' energy: -22.057 flat angles P-C4'-P energy: -15.293 tors. eta vs tors. theta energy: -22.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -495.301200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.301200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.333760 (E_RNA) where: Base-Base interactions energy: -338.212 where: short stacking energy: -155.945 Base-Backbone interact. energy: -0.159 local terms energy: -156.962780 where: bonds (distance) C4'-P energy: -24.220 bonds (distance) P-C4' energy: -28.159 flat angles C4'-P-C4' energy: -32.196 flat angles P-C4'-P energy: -25.743 tors. eta vs tors. theta energy: -46.645 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: 275 Temperature: 0.950000 Total energy: -480.215595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.215595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.388901 (E_RNA) where: Base-Base interactions energy: -327.008 where: short stacking energy: -146.012 Base-Backbone interact. energy: -0.005 local terms energy: -153.376527 where: bonds (distance) C4'-P energy: -28.043 bonds (distance) P-C4' energy: -28.027 flat angles C4'-P-C4' energy: -28.955 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: -47.658 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: 4 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -482.959409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.959409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.057733 (E_RNA) where: Base-Base interactions energy: -329.429 where: short stacking energy: -151.806 Base-Backbone interact. energy: -0.633 local terms energy: -152.995315 where: bonds (distance) C4'-P energy: -26.628 bonds (distance) P-C4' energy: -31.210 flat angles C4'-P-C4' energy: -26.299 flat angles P-C4'-P energy: -21.373 tors. eta vs tors. theta energy: -47.486 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: 3 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -474.045727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.045727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.085457 (E_RNA) where: Base-Base interactions energy: -320.798 where: short stacking energy: -150.936 Base-Backbone interact. energy: -0.215 local terms energy: -153.073352 where: bonds (distance) C4'-P energy: -29.837 bonds (distance) P-C4' energy: -29.960 flat angles C4'-P-C4' energy: -32.233 flat angles P-C4'-P energy: -16.051 tors. eta vs tors. theta energy: -44.992 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: 2 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -425.559589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.559589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.856772 (E_RNA) where: Base-Base interactions energy: -294.841 where: short stacking energy: -137.631 Base-Backbone interact. energy: -0.221 local terms energy: -130.794807 where: bonds (distance) C4'-P energy: -22.912 bonds (distance) P-C4' energy: -23.211 flat angles C4'-P-C4' energy: -27.650 flat angles P-C4'-P energy: -18.942 tors. eta vs tors. theta energy: -38.080 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: 9 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -405.358846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.358846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.421542 (E_RNA) where: Base-Base interactions energy: -263.603 where: short stacking energy: -119.453 Base-Backbone interact. energy: -0.173 local terms energy: -141.645874 where: bonds (distance) C4'-P energy: -27.761 bonds (distance) P-C4' energy: -30.147 flat angles C4'-P-C4' energy: -30.609 flat angles P-C4'-P energy: -17.324 tors. eta vs tors. theta energy: -35.806 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: 8 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -361.166341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.166341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.317388 (E_RNA) where: Base-Base interactions energy: -233.656 where: short stacking energy: -110.368 Base-Backbone interact. energy: -0.120 local terms energy: -127.540935 where: bonds (distance) C4'-P energy: -20.552 bonds (distance) P-C4' energy: -26.908 flat angles C4'-P-C4' energy: -29.765 flat angles P-C4'-P energy: -19.939 tors. eta vs tors. theta energy: -30.378 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: 6 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -345.038029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.038029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.221893 (E_RNA) where: Base-Base interactions energy: -230.107 where: short stacking energy: -113.907 Base-Backbone interact. energy: -0.083 local terms energy: -115.032247 where: bonds (distance) C4'-P energy: -20.690 bonds (distance) P-C4' energy: -21.366 flat angles C4'-P-C4' energy: -22.451 flat angles P-C4'-P energy: -18.360 tors. eta vs tors. theta energy: -32.165 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: 5 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -313.685521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.685521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.887992 (E_RNA) where: Base-Base interactions energy: -207.465 where: short stacking energy: -88.783 Base-Backbone interact. energy: -0.211 local terms energy: -106.211123 where: bonds (distance) C4'-P energy: -18.209 bonds (distance) P-C4' energy: -28.612 flat angles C4'-P-C4' energy: -18.695 flat angles P-C4'-P energy: -16.081 tors. eta vs tors. theta energy: -24.614 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: 7 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -305.113542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.113542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.250223 (E_RNA) where: Base-Base interactions energy: -203.271 where: short stacking energy: -87.399 Base-Backbone interact. energy: 0.997 local terms energy: -102.976312 where: bonds (distance) C4'-P energy: -21.505 bonds (distance) P-C4' energy: -24.371 flat angles C4'-P-C4' energy: -23.169 flat angles P-C4'-P energy: -13.625 tors. eta vs tors. theta energy: -20.306 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: 10 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -489.042833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.042833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.042833 (E_RNA) where: Base-Base interactions energy: -332.443 where: short stacking energy: -159.647 Base-Backbone interact. energy: -0.067 local terms energy: -156.533281 where: bonds (distance) C4'-P energy: -27.314 bonds (distance) P-C4' energy: -28.610 flat angles C4'-P-C4' energy: -30.833 flat angles P-C4'-P energy: -24.232 tors. eta vs tors. theta energy: -45.543 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: 2, replica: 1 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -484.788943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.788943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.788943 (E_RNA) where: Base-Base interactions energy: -332.882 where: short stacking energy: -149.089 Base-Backbone interact. energy: -0.017 local terms energy: -151.890350 where: bonds (distance) C4'-P energy: -31.213 bonds (distance) P-C4' energy: -23.125 flat angles C4'-P-C4' energy: -33.228 flat angles P-C4'-P energy: -20.328 tors. eta vs tors. theta energy: -43.996 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: 3, replica: 3 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -472.042933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.042933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.267566 (E_RNA) where: Base-Base interactions energy: -331.361 where: short stacking energy: -153.559 Base-Backbone interact. energy: -0.454 local terms energy: -140.453285 where: bonds (distance) C4'-P energy: -19.929 bonds (distance) P-C4' energy: -28.380 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -18.301 tors. eta vs tors. theta energy: -45.454 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: 4 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -470.990831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.990831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.025178 (E_RNA) where: Base-Base interactions energy: -332.426 where: short stacking energy: -148.092 Base-Backbone interact. energy: -0.065 local terms energy: -138.534182 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -24.753 flat angles C4'-P-C4' energy: -26.550 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -43.207 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -418.853113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.853113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.875247 (E_RNA) where: Base-Base interactions energy: -281.961 where: short stacking energy: -125.963 Base-Backbone interact. energy: 0.225 local terms energy: -137.139087 where: bonds (distance) C4'-P energy: -21.569 bonds (distance) P-C4' energy: -28.208 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -22.189 tors. eta vs tors. theta energy: -34.418 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: 276 Temperature: 1.150000 Total energy: -429.082190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.082190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.225262 (E_RNA) where: Base-Base interactions energy: -295.637 where: short stacking energy: -133.029 Base-Backbone interact. energy: -0.626 local terms energy: -132.962892 where: bonds (distance) C4'-P energy: -22.659 bonds (distance) P-C4' energy: -25.457 flat angles C4'-P-C4' energy: -27.771 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -37.122 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: 8 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -444.301155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.301155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.325332 (E_RNA) where: Base-Base interactions energy: -306.456 where: short stacking energy: -135.579 Base-Backbone interact. energy: -0.316 local terms energy: -137.553223 where: bonds (distance) C4'-P energy: -20.821 bonds (distance) P-C4' energy: -22.463 flat angles C4'-P-C4' energy: -29.993 flat angles P-C4'-P energy: -23.635 tors. eta vs tors. theta energy: -40.641 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: 6 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -284.934123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.934123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.045371 (E_RNA) where: Base-Base interactions energy: -186.170 where: short stacking energy: -88.711 Base-Backbone interact. energy: 1.705 local terms energy: -100.579558 where: bonds (distance) C4'-P energy: -19.726 bonds (distance) P-C4' energy: -21.301 flat angles C4'-P-C4' energy: -22.741 flat angles P-C4'-P energy: -14.955 tors. eta vs tors. theta energy: -21.857 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: 5 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -314.999917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.999917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.108452 (E_RNA) where: Base-Base interactions energy: -208.528 where: short stacking energy: -94.126 Base-Backbone interact. energy: -0.521 local terms energy: -106.059784 where: bonds (distance) C4'-P energy: -23.653 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -24.494 flat angles P-C4'-P energy: -16.205 tors. eta vs tors. theta energy: -17.492 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -300.864052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.864052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.929856 (E_RNA) where: Base-Base interactions energy: -193.759 where: short stacking energy: -81.749 Base-Backbone interact. energy: -1.130 local terms energy: -106.041120 where: bonds (distance) C4'-P energy: -16.857 bonds (distance) P-C4' energy: -26.199 flat angles C4'-P-C4' energy: -24.772 flat angles P-C4'-P energy: -18.250 tors. eta vs tors. theta energy: -19.963 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -488.519335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.519335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.653522 (E_RNA) where: Base-Base interactions energy: -333.359 where: short stacking energy: -154.553 Base-Backbone interact. energy: -0.039 local terms energy: -155.255232 where: bonds (distance) C4'-P energy: -27.526 bonds (distance) P-C4' energy: -31.280 flat angles C4'-P-C4' energy: -31.985 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: -40.071 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: 1 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -487.192121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.192121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.224190 (E_RNA) where: Base-Base interactions energy: -329.070 where: short stacking energy: -152.870 Base-Backbone interact. energy: -0.033 local terms energy: -158.121113 where: bonds (distance) C4'-P energy: -27.784 bonds (distance) P-C4' energy: -28.955 flat angles C4'-P-C4' energy: -32.113 flat angles P-C4'-P energy: -23.720 tors. eta vs tors. theta energy: -45.550 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: 277 Temperature: 1.000000 Total energy: -474.512551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.512551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.645760 (E_RNA) where: Base-Base interactions energy: -330.744 where: short stacking energy: -153.184 Base-Backbone interact. energy: -1.088 local terms energy: -142.813649 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -25.401 flat angles C4'-P-C4' energy: -28.679 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -44.391 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -470.402752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.402752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.429520 (E_RNA) where: Base-Base interactions energy: -324.045 where: short stacking energy: -143.590 Base-Backbone interact. energy: -0.009 local terms energy: -146.375171 where: bonds (distance) C4'-P energy: -26.241 bonds (distance) P-C4' energy: -26.352 flat angles C4'-P-C4' energy: -30.531 flat angles P-C4'-P energy: -18.292 tors. eta vs tors. theta energy: -44.959 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: 9 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -409.032964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.032964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.036009 (E_RNA) where: Base-Base interactions energy: -278.201 where: short stacking energy: -126.438 Base-Backbone interact. energy: -0.583 local terms energy: -130.251297 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -28.502 flat angles C4'-P-C4' energy: -24.077 flat angles P-C4'-P energy: -17.533 tors. eta vs tors. theta energy: -37.189 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -435.707430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.707430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.888757 (E_RNA) where: Base-Base interactions energy: -300.777 where: short stacking energy: -135.452 Base-Backbone interact. energy: -0.074 local terms energy: -135.038032 where: bonds (distance) C4'-P energy: -24.510 bonds (distance) P-C4' energy: -25.983 flat angles C4'-P-C4' energy: -29.445 flat angles P-C4'-P energy: -17.288 tors. eta vs tors. theta energy: -37.812 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -392.925883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.925883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.081637 (E_RNA) where: Base-Base interactions energy: -257.628 where: short stacking energy: -115.170 Base-Backbone interact. energy: -0.114 local terms energy: -135.339794 where: bonds (distance) C4'-P energy: -27.496 bonds (distance) P-C4' energy: -30.849 flat angles C4'-P-C4' energy: -22.205 flat angles P-C4'-P energy: -18.832 tors. eta vs tors. theta energy: -35.957 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: 5 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -321.537205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.537205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.640993 (E_RNA) where: Base-Base interactions energy: -209.028 where: short stacking energy: -95.296 Base-Backbone interact. energy: -0.132 local terms energy: -112.481365 where: bonds (distance) C4'-P energy: -30.394 bonds (distance) P-C4' energy: -24.430 flat angles C4'-P-C4' energy: -29.435 flat angles P-C4'-P energy: -11.100 tors. eta vs tors. theta energy: -17.123 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -292.382468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.382468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.571208 (E_RNA) where: Base-Base interactions energy: -192.953 where: short stacking energy: -97.122 Base-Backbone interact. energy: -1.162 local terms energy: -98.455595 where: bonds (distance) C4'-P energy: -21.804 bonds (distance) P-C4' energy: -21.031 flat angles C4'-P-C4' energy: -25.289 flat angles P-C4'-P energy: -8.614 tors. eta vs tors. theta energy: -21.718 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: 10, replica: 7 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -301.827446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.827446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.923997 (E_RNA) where: Base-Base interactions energy: -202.789 where: short stacking energy: -82.916 Base-Backbone interact. energy: -0.521 local terms energy: -98.614359 where: bonds (distance) C4'-P energy: -24.623 bonds (distance) P-C4' energy: -22.580 flat angles C4'-P-C4' energy: -23.297 flat angles P-C4'-P energy: -19.721 tors. eta vs tors. theta energy: -8.394 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: 1 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -500.094377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.094377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.139140 (E_RNA) where: Base-Base interactions energy: -341.677 where: short stacking energy: -153.104 Base-Backbone interact. energy: -0.103 local terms energy: -158.359139 where: bonds (distance) C4'-P energy: -30.298 bonds (distance) P-C4' energy: -29.064 flat angles C4'-P-C4' energy: -29.129 flat angles P-C4'-P energy: -23.624 tors. eta vs tors. theta energy: -46.245 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -488.720883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.720883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.788443 (E_RNA) where: Base-Base interactions energy: -340.489 where: short stacking energy: -159.273 Base-Backbone interact. energy: -0.482 local terms energy: -147.817700 where: bonds (distance) C4'-P energy: -28.191 bonds (distance) P-C4' energy: -21.597 flat angles C4'-P-C4' energy: -34.274 flat angles P-C4'-P energy: -17.965 tors. eta vs tors. theta energy: -45.791 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -473.163862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.163862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.224162 (E_RNA) where: Base-Base interactions energy: -327.515 where: short stacking energy: -151.812 Base-Backbone interact. energy: -0.847 local terms energy: -144.862487 where: bonds (distance) C4'-P energy: -23.670 bonds (distance) P-C4' energy: -26.694 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -17.855 tors. eta vs tors. theta energy: -45.858 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: 278 Temperature: 1.050000 Total energy: -479.169325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.169325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.404768 (E_RNA) where: Base-Base interactions energy: -327.169 where: short stacking energy: -150.696 Base-Backbone interact. energy: -1.193 local terms energy: -151.042726 where: bonds (distance) C4'-P energy: -25.352 bonds (distance) P-C4' energy: -21.546 flat angles C4'-P-C4' energy: -33.478 flat angles P-C4'-P energy: -23.885 tors. eta vs tors. theta energy: -46.782 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -415.684179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.684179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.761378 (E_RNA) where: Base-Base interactions energy: -279.508 where: short stacking energy: -134.101 Base-Backbone interact. energy: -0.216 local terms energy: -136.037507 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -30.134 flat angles P-C4'-P energy: -19.111 tors. eta vs tors. theta energy: -36.485 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -426.279795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.279795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.383521 (E_RNA) where: Base-Base interactions energy: -289.409 where: short stacking energy: -132.190 Base-Backbone interact. energy: -0.127 local terms energy: -136.847717 where: bonds (distance) C4'-P energy: -29.440 bonds (distance) P-C4' energy: -26.803 flat angles C4'-P-C4' energy: -25.675 flat angles P-C4'-P energy: -18.620 tors. eta vs tors. theta energy: -36.309 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -422.519675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.519675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.548884 (E_RNA) where: Base-Base interactions energy: -298.444 where: short stacking energy: -136.192 Base-Backbone interact. energy: -0.024 local terms energy: -124.081621 where: bonds (distance) C4'-P energy: -18.793 bonds (distance) P-C4' energy: -22.847 flat angles C4'-P-C4' energy: -27.872 flat angles P-C4'-P energy: -14.834 tors. eta vs tors. theta energy: -39.735 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: 278 Temperature: 1.250000 Total energy: -322.602127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.602127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.952533 (E_RNA) where: Base-Base interactions energy: -222.105 where: short stacking energy: -99.658 Base-Backbone interact. energy: 0.713 local terms energy: -101.560169 where: bonds (distance) C4'-P energy: -16.980 bonds (distance) P-C4' energy: -25.475 flat angles C4'-P-C4' energy: -18.935 flat angles P-C4'-P energy: -18.635 tors. eta vs tors. theta energy: -21.536 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: 9, replica: 6 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -299.657726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.657726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.692281 (E_RNA) where: Base-Base interactions energy: -196.177 where: short stacking energy: -83.765 Base-Backbone interact. energy: -0.459 local terms energy: -103.056732 where: bonds (distance) C4'-P energy: -22.427 bonds (distance) P-C4' energy: -22.165 flat angles C4'-P-C4' energy: -26.132 flat angles P-C4'-P energy: -17.192 tors. eta vs tors. theta energy: -15.140 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -274.214892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.214892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.637654 (E_RNA) where: Base-Base interactions energy: -177.562 where: short stacking energy: -75.604 Base-Backbone interact. energy: -0.146 local terms energy: -96.929958 where: bonds (distance) C4'-P energy: -22.141 bonds (distance) P-C4' energy: -26.106 flat angles C4'-P-C4' energy: -22.060 flat angles P-C4'-P energy: -9.876 tors. eta vs tors. theta energy: -16.748 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -485.206423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.206423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.206423 (E_RNA) where: Base-Base interactions energy: -331.179 where: short stacking energy: -149.845 Base-Backbone interact. energy: -0.008 local terms energy: -154.019243 where: bonds (distance) C4'-P energy: -28.237 bonds (distance) P-C4' energy: -25.739 flat angles C4'-P-C4' energy: -32.497 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -43.774 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -484.083598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.083598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.177660 (E_RNA) where: Base-Base interactions energy: -336.653 where: short stacking energy: -145.194 Base-Backbone interact. energy: -0.102 local terms energy: -147.422059 where: bonds (distance) C4'-P energy: -21.258 bonds (distance) P-C4' energy: -26.313 flat angles C4'-P-C4' energy: -29.977 flat angles P-C4'-P energy: -25.184 tors. eta vs tors. theta energy: -44.690 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -465.336108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.336108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.360975 (E_RNA) where: Base-Base interactions energy: -321.742 where: short stacking energy: -141.109 Base-Backbone interact. energy: -0.179 local terms energy: -143.440619 where: bonds (distance) C4'-P energy: -25.740 bonds (distance) P-C4' energy: -26.809 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -20.462 tors. eta vs tors. theta energy: -41.261 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: 279 Temperature: 1.050000 Total energy: -473.103537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.103537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.125917 (E_RNA) where: Base-Base interactions energy: -325.930 where: short stacking energy: -143.879 Base-Backbone interact. energy: -0.115 local terms energy: -147.080517 where: bonds (distance) C4'-P energy: -27.836 bonds (distance) P-C4' energy: -28.346 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -21.031 tors. eta vs tors. theta energy: -38.852 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -410.920793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.920793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.972205 (E_RNA) where: Base-Base interactions energy: -281.110 where: short stacking energy: -124.447 Base-Backbone interact. energy: 0.871 local terms energy: -130.732820 where: bonds (distance) C4'-P energy: -27.374 bonds (distance) P-C4' energy: -26.715 flat angles C4'-P-C4' energy: -24.134 flat angles P-C4'-P energy: -16.561 tors. eta vs tors. theta energy: -35.949 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -446.819981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.819981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.865978 (E_RNA) where: Base-Base interactions energy: -303.371 where: short stacking energy: -138.762 Base-Backbone interact. energy: -0.013 local terms energy: -143.481413 where: bonds (distance) C4'-P energy: -22.210 bonds (distance) P-C4' energy: -26.577 flat angles C4'-P-C4' energy: -28.356 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -44.494 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -400.615338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.615338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.654229 (E_RNA) where: Base-Base interactions energy: -272.137 where: short stacking energy: -119.523 Base-Backbone interact. energy: -1.307 local terms energy: -127.210631 where: bonds (distance) C4'-P energy: -23.252 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -24.655 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -32.559 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: 5 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -319.353133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.353133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.376065 (E_RNA) where: Base-Base interactions energy: -214.093 where: short stacking energy: -96.912 Base-Backbone interact. energy: -0.755 local terms energy: -104.527932 where: bonds (distance) C4'-P energy: -21.221 bonds (distance) P-C4' energy: -24.891 flat angles C4'-P-C4' energy: -25.878 flat angles P-C4'-P energy: -13.052 tors. eta vs tors. theta energy: -19.485 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -323.718801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.718801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.791867 (E_RNA) where: Base-Base interactions energy: -216.115 where: short stacking energy: -86.534 Base-Backbone interact. energy: -0.335 local terms energy: -107.342290 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -20.822 flat angles C4'-P-C4' energy: -25.176 flat angles P-C4'-P energy: -18.298 tors. eta vs tors. theta energy: -18.886 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: 7 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -276.515247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.515247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.517115 (E_RNA) where: Base-Base interactions energy: -177.148 where: short stacking energy: -74.939 Base-Backbone interact. energy: -0.770 local terms energy: -98.599752 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -24.100 flat angles C4'-P-C4' energy: -25.844 flat angles P-C4'-P energy: -11.232 tors. eta vs tors. theta energy: -13.350 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: 280 Temperature: 0.900000 Total energy: -492.986671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.986671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.044636 (E_RNA) where: Base-Base interactions energy: -338.547 where: short stacking energy: -156.409 Base-Backbone interact. energy: -0.019 local terms energy: -154.478980 where: bonds (distance) C4'-P energy: -27.008 bonds (distance) P-C4' energy: -27.559 flat angles C4'-P-C4' energy: -31.756 flat angles P-C4'-P energy: -23.391 tors. eta vs tors. theta energy: -44.765 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -483.664792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.664792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.712361 (E_RNA) where: Base-Base interactions energy: -333.550 where: short stacking energy: -150.135 Base-Backbone interact. energy: -0.026 local terms energy: -150.137134 where: bonds (distance) C4'-P energy: -24.614 bonds (distance) P-C4' energy: -29.740 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -21.217 tors. eta vs tors. theta energy: -44.216 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -474.056447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.056447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.111887 (E_RNA) where: Base-Base interactions energy: -321.963 where: short stacking energy: -146.666 Base-Backbone interact. energy: -0.519 local terms energy: -151.629858 where: bonds (distance) C4'-P energy: -26.987 bonds (distance) P-C4' energy: -27.188 flat angles C4'-P-C4' energy: -30.341 flat angles P-C4'-P energy: -22.693 tors. eta vs tors. theta energy: -44.421 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: 4 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -468.406627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.406627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.429655 (E_RNA) where: Base-Base interactions energy: -318.339 where: short stacking energy: -141.256 Base-Backbone interact. energy: -0.389 local terms energy: -149.702464 where: bonds (distance) C4'-P energy: -30.051 bonds (distance) P-C4' energy: -29.930 flat angles C4'-P-C4' energy: -29.004 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: -40.690 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -435.170579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.170579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.177409 (E_RNA) where: Base-Base interactions energy: -294.958 where: short stacking energy: -142.990 Base-Backbone interact. energy: -0.085 local terms energy: -140.134675 where: bonds (distance) C4'-P energy: -21.108 bonds (distance) P-C4' energy: -24.055 flat angles C4'-P-C4' energy: -29.261 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: -42.842 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: 280 Temperature: 1.150000 Total energy: -408.896408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.896408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.965356 (E_RNA) where: Base-Base interactions energy: -291.083 where: short stacking energy: -132.109 Base-Backbone interact. energy: -0.431 local terms energy: -117.451419 where: bonds (distance) C4'-P energy: -20.445 bonds (distance) P-C4' energy: -16.778 flat angles C4'-P-C4' energy: -24.942 flat angles P-C4'-P energy: -18.224 tors. eta vs tors. theta energy: -37.062 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: 9 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -404.845717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.845717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.997717 (E_RNA) where: Base-Base interactions energy: -272.183 where: short stacking energy: -129.724 Base-Backbone interact. energy: -0.232 local terms energy: -132.583003 where: bonds (distance) C4'-P energy: -23.873 bonds (distance) P-C4' energy: -26.324 flat angles C4'-P-C4' energy: -27.944 flat angles P-C4'-P energy: -15.764 tors. eta vs tors. theta energy: -38.678 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -347.397991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.397991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.621096 (E_RNA) where: Base-Base interactions energy: -225.707 where: short stacking energy: -107.419 Base-Backbone interact. energy: -0.009 local terms energy: -121.905423 where: bonds (distance) C4'-P energy: -29.355 bonds (distance) P-C4' energy: -27.431 flat angles C4'-P-C4' energy: -26.001 flat angles P-C4'-P energy: -11.019 tors. eta vs tors. theta energy: -28.100 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: 280 Temperature: 1.300000 Total energy: -323.047728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.047728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.055852 (E_RNA) where: Base-Base interactions energy: -214.629 where: short stacking energy: -97.132 Base-Backbone interact. energy: -1.214 local terms energy: -107.212749 where: bonds (distance) C4'-P energy: -22.880 bonds (distance) P-C4' energy: -29.764 flat angles C4'-P-C4' energy: -21.977 flat angles P-C4'-P energy: -12.970 tors. eta vs tors. theta energy: -19.623 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -312.638853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.638853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.866467 (E_RNA) where: Base-Base interactions energy: -198.434 where: short stacking energy: -87.240 Base-Backbone interact. energy: -1.029 local terms energy: -113.403581 where: bonds (distance) C4'-P energy: -15.014 bonds (distance) P-C4' energy: -24.222 flat angles C4'-P-C4' energy: -29.374 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -24.244 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -496.275963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.275963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.366650 (E_RNA) where: Base-Base interactions energy: -347.469 where: short stacking energy: -160.047 Base-Backbone interact. energy: -0.045 local terms energy: -148.851822 where: bonds (distance) C4'-P energy: -22.370 bonds (distance) P-C4' energy: -25.733 flat angles C4'-P-C4' energy: -32.823 flat angles P-C4'-P energy: -22.327 tors. eta vs tors. theta energy: -45.598 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: 3 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -476.567244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.567244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.625419 (E_RNA) where: Base-Base interactions energy: -328.661 where: short stacking energy: -152.151 Base-Backbone interact. energy: -0.110 local terms energy: -147.854430 where: bonds (distance) C4'-P energy: -26.423 bonds (distance) P-C4' energy: -25.419 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -18.456 tors. eta vs tors. theta energy: -46.866 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -474.682055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.682055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.700320 (E_RNA) where: Base-Base interactions energy: -325.067 where: short stacking energy: -146.645 Base-Backbone interact. energy: -0.013 local terms energy: -149.620778 where: bonds (distance) C4'-P energy: -21.861 bonds (distance) P-C4' energy: -29.389 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -25.717 tors. eta vs tors. theta energy: -42.808 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -465.488115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.488115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.490830 (E_RNA) where: Base-Base interactions energy: -319.837 where: short stacking energy: -142.516 Base-Backbone interact. energy: -0.206 local terms energy: -145.447756 where: bonds (distance) C4'-P energy: -21.071 bonds (distance) P-C4' energy: -23.964 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -24.288 tors. eta vs tors. theta energy: -45.812 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: 2 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -458.613107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.613107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.780525 (E_RNA) where: Base-Base interactions energy: -305.455 where: short stacking energy: -149.844 Base-Backbone interact. energy: -0.058 local terms energy: -153.267035 where: bonds (distance) C4'-P energy: -25.818 bonds (distance) P-C4' energy: -28.672 flat angles C4'-P-C4' energy: -30.474 flat angles P-C4'-P energy: -20.341 tors. eta vs tors. theta energy: -47.961 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: 8 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -418.657555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.657555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.711918 (E_RNA) where: Base-Base interactions energy: -282.092 where: short stacking energy: -129.062 Base-Backbone interact. energy: -0.815 local terms energy: -135.805387 where: bonds (distance) C4'-P energy: -25.642 bonds (distance) P-C4' energy: -24.129 flat angles C4'-P-C4' energy: -30.953 flat angles P-C4'-P energy: -19.624 tors. eta vs tors. theta energy: -35.457 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: 9 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -394.189151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.189151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.456283 (E_RNA) where: Base-Base interactions energy: -266.280 where: short stacking energy: -121.979 Base-Backbone interact. energy: -0.288 local terms energy: -127.888196 where: bonds (distance) C4'-P energy: -26.709 bonds (distance) P-C4' energy: -19.829 flat angles C4'-P-C4' energy: -29.364 flat angles P-C4'-P energy: -20.874 tors. eta vs tors. theta energy: -31.112 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -340.121670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.121670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.156384 (E_RNA) where: Base-Base interactions energy: -210.749 where: short stacking energy: -102.698 Base-Backbone interact. energy: -1.584 local terms energy: -127.823289 where: bonds (distance) C4'-P energy: -29.074 bonds (distance) P-C4' energy: -28.801 flat angles C4'-P-C4' energy: -29.602 flat angles P-C4'-P energy: -17.472 tors. eta vs tors. theta energy: -22.873 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -341.420849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.420849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.498200 (E_RNA) where: Base-Base interactions energy: -242.134 where: short stacking energy: -119.843 Base-Backbone interact. energy: -0.458 local terms energy: -98.906121 where: bonds (distance) C4'-P energy: -19.422 bonds (distance) P-C4' energy: -15.900 flat angles C4'-P-C4' energy: -22.829 flat angles P-C4'-P energy: -14.325 tors. eta vs tors. theta energy: -26.430 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: 6 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -310.198590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.198590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.383391 (E_RNA) where: Base-Base interactions energy: -203.794 where: short stacking energy: -91.562 Base-Backbone interact. energy: -0.588 local terms energy: -106.001234 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -25.838 flat angles C4'-P-C4' energy: -23.629 flat angles P-C4'-P energy: -16.333 tors. eta vs tors. theta energy: -16.425 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: 282 Temperature: 0.900000 Total energy: -490.967692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.967692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.097483 (E_RNA) where: Base-Base interactions energy: -334.831 where: short stacking energy: -159.747 Base-Backbone interact. energy: -0.036 local terms energy: -156.230964 where: bonds (distance) C4'-P energy: -32.505 bonds (distance) P-C4' energy: -26.927 flat angles C4'-P-C4' energy: -27.146 flat angles P-C4'-P energy: -22.972 tors. eta vs tors. theta energy: -46.681 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: 282 Temperature: 0.950000 Total energy: -483.921918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.921918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.938248 (E_RNA) where: Base-Base interactions energy: -343.631 where: short stacking energy: -157.366 Base-Backbone interact. energy: -0.052 local terms energy: -140.254670 where: bonds (distance) C4'-P energy: -25.143 bonds (distance) P-C4' energy: -22.712 flat angles C4'-P-C4' energy: -29.018 flat angles P-C4'-P energy: -18.188 tors. eta vs tors. theta energy: -45.194 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -477.912374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.912374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.977704 (E_RNA) where: Base-Base interactions energy: -322.618 where: short stacking energy: -151.121 Base-Backbone interact. energy: -0.224 local terms energy: -155.135837 where: bonds (distance) C4'-P energy: -28.159 bonds (distance) P-C4' energy: -28.829 flat angles C4'-P-C4' energy: -32.717 flat angles P-C4'-P energy: -19.804 tors. eta vs tors. theta energy: -45.627 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: 1 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -462.391412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.391412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.406337 (E_RNA) where: Base-Base interactions energy: -315.073 where: short stacking energy: -142.739 Base-Backbone interact. energy: -0.142 local terms energy: -147.190616 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -24.239 flat angles C4'-P-C4' energy: -31.305 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -43.727 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: 282 Temperature: 1.100000 Total energy: -419.002386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.002386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.088563 (E_RNA) where: Base-Base interactions energy: -288.781 where: short stacking energy: -131.266 Base-Backbone interact. energy: -0.044 local terms energy: -130.263588 where: bonds (distance) C4'-P energy: -23.849 bonds (distance) P-C4' energy: -30.595 flat angles C4'-P-C4' energy: -26.529 flat angles P-C4'-P energy: -12.323 tors. eta vs tors. theta energy: -36.968 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: 6, replica: 2 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -450.385271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.385271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.486832 (E_RNA) where: Base-Base interactions energy: -309.589 where: short stacking energy: -146.370 Base-Backbone interact. energy: -0.011 local terms energy: -140.886600 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -25.295 flat angles C4'-P-C4' energy: -32.473 flat angles P-C4'-P energy: -20.114 tors. eta vs tors. theta energy: -40.488 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: 9 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -389.495599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.495599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.527084 (E_RNA) where: Base-Base interactions energy: -262.461 where: short stacking energy: -126.722 Base-Backbone interact. energy: -0.302 local terms energy: -126.763098 where: bonds (distance) C4'-P energy: -20.349 bonds (distance) P-C4' energy: -23.091 flat angles C4'-P-C4' energy: -29.197 flat angles P-C4'-P energy: -18.514 tors. eta vs tors. theta energy: -35.611 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -344.568074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.568074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.641534 (E_RNA) where: Base-Base interactions energy: -233.386 where: short stacking energy: -96.286 Base-Backbone interact. energy: -0.397 local terms energy: -110.858478 where: bonds (distance) C4'-P energy: -23.832 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -25.425 flat angles P-C4'-P energy: -13.989 tors. eta vs tors. theta energy: -21.130 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: 282 Temperature: 1.300000 Total energy: -316.987068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.987068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.093576 (E_RNA) where: Base-Base interactions energy: -216.928 where: short stacking energy: -91.725 Base-Backbone interact. energy: -0.504 local terms energy: -99.662111 where: bonds (distance) C4'-P energy: -23.604 bonds (distance) P-C4' energy: -19.617 flat angles C4'-P-C4' energy: -22.396 flat angles P-C4'-P energy: -17.283 tors. eta vs tors. theta energy: -16.762 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: 7 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -371.723264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.723264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.155223 (E_RNA) where: Base-Base interactions energy: -246.022 where: short stacking energy: -119.810 Base-Backbone interact. energy: -0.398 local terms energy: -125.734996 where: bonds (distance) C4'-P energy: -24.875 bonds (distance) P-C4' energy: -25.453 flat angles C4'-P-C4' energy: -26.603 flat angles P-C4'-P energy: -16.487 tors. eta vs tors. theta energy: -32.317 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: 1, replica: 10 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -484.372613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.372613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.372613 (E_RNA) where: Base-Base interactions energy: -327.397 where: short stacking energy: -149.907 Base-Backbone interact. energy: -0.372 local terms energy: -156.604173 where: bonds (distance) C4'-P energy: -27.770 bonds (distance) P-C4' energy: -27.871 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -27.328 tors. eta vs tors. theta energy: -42.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -478.302519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.302519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.355748 (E_RNA) where: Base-Base interactions energy: -333.415 where: short stacking energy: -148.900 Base-Backbone interact. energy: -0.105 local terms energy: -144.835731 where: bonds (distance) C4'-P energy: -25.393 bonds (distance) P-C4' energy: -27.090 flat angles C4'-P-C4' energy: -27.499 flat angles P-C4'-P energy: -18.872 tors. eta vs tors. theta energy: -45.982 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: 283 Temperature: 1.000000 Total energy: -475.934349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.934349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.045654 (E_RNA) where: Base-Base interactions energy: -325.941 where: short stacking energy: -147.516 Base-Backbone interact. energy: -0.028 local terms energy: -150.076093 where: bonds (distance) C4'-P energy: -24.572 bonds (distance) P-C4' energy: -27.093 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -22.387 tors. eta vs tors. theta energy: -46.694 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -473.398977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.398977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.467119 (E_RNA) where: Base-Base interactions energy: -322.392 where: short stacking energy: -148.420 Base-Backbone interact. energy: -0.607 local terms energy: -150.468557 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -29.183 flat angles C4'-P-C4' energy: -29.868 flat angles P-C4'-P energy: -20.907 tors. eta vs tors. theta energy: -45.766 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: 283 Temperature: 1.100000 Total energy: -423.071071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.071071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.115295 (E_RNA) where: Base-Base interactions energy: -292.237 where: short stacking energy: -131.755 Base-Backbone interact. energy: -0.062 local terms energy: -130.816324 where: bonds (distance) C4'-P energy: -21.744 bonds (distance) P-C4' energy: -25.027 flat angles C4'-P-C4' energy: -23.730 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -38.622 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: 2 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -458.444688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.444688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.491132 (E_RNA) where: Base-Base interactions energy: -315.155 where: short stacking energy: -145.045 Base-Backbone interact. energy: -0.017 local terms energy: -143.319665 where: bonds (distance) C4'-P energy: -25.002 bonds (distance) P-C4' energy: -24.128 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -17.679 tors. eta vs tors. theta energy: -46.163 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -381.989970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.989970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.342840 (E_RNA) where: Base-Base interactions energy: -259.021 where: short stacking energy: -108.671 Base-Backbone interact. energy: -0.131 local terms energy: -123.191215 where: bonds (distance) C4'-P energy: -18.647 bonds (distance) P-C4' energy: -29.891 flat angles C4'-P-C4' energy: -27.659 flat angles P-C4'-P energy: -21.870 tors. eta vs tors. theta energy: -25.124 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -327.196720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.196720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.313531 (E_RNA) where: Base-Base interactions energy: -209.948 where: short stacking energy: -95.265 Base-Backbone interact. energy: -0.031 local terms energy: -117.334676 where: bonds (distance) C4'-P energy: -24.345 bonds (distance) P-C4' energy: -26.076 flat angles C4'-P-C4' energy: -24.303 flat angles P-C4'-P energy: -16.381 tors. eta vs tors. theta energy: -26.230 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: 5 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -334.646450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.646450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.821628 (E_RNA) where: Base-Base interactions energy: -222.276 where: short stacking energy: -96.428 Base-Backbone interact. energy: -0.891 local terms energy: -111.654202 where: bonds (distance) C4'-P energy: -16.376 bonds (distance) P-C4' energy: -24.571 flat angles C4'-P-C4' energy: -26.591 flat angles P-C4'-P energy: -22.607 tors. eta vs tors. theta energy: -21.509 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -366.583379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.583379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.659666 (E_RNA) where: Base-Base interactions energy: -254.177 where: short stacking energy: -110.944 Base-Backbone interact. energy: -0.287 local terms energy: -112.195391 where: bonds (distance) C4'-P energy: -17.756 bonds (distance) P-C4' energy: -15.214 flat angles C4'-P-C4' energy: -26.686 flat angles P-C4'-P energy: -19.348 tors. eta vs tors. theta energy: -33.192 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -491.198777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.198777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.223264 (E_RNA) where: Base-Base interactions energy: -337.572 where: short stacking energy: -153.197 Base-Backbone interact. energy: -0.714 local terms energy: -152.937346 where: bonds (distance) C4'-P energy: -28.163 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -34.068 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -43.735 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -479.631956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.631956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.752870 (E_RNA) where: Base-Base interactions energy: -326.468 where: short stacking energy: -153.167 Base-Backbone interact. energy: -0.079 local terms energy: -153.206404 where: bonds (distance) C4'-P energy: -27.424 bonds (distance) P-C4' energy: -27.233 flat angles C4'-P-C4' energy: -31.698 flat angles P-C4'-P energy: -22.477 tors. eta vs tors. theta energy: -44.374 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -479.735135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.735135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.918105 (E_RNA) where: Base-Base interactions energy: -323.832 where: short stacking energy: -151.513 Base-Backbone interact. energy: -0.199 local terms energy: -155.887054 where: bonds (distance) C4'-P energy: -25.900 bonds (distance) P-C4' energy: -31.494 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: -45.145 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: 1 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -467.766755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.766755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.772396 (E_RNA) where: Base-Base interactions energy: -318.794 where: short stacking energy: -144.952 Base-Backbone interact. energy: -0.976 local terms energy: -148.002395 where: bonds (distance) C4'-P energy: -25.716 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -31.357 flat angles P-C4'-P energy: -22.378 tors. eta vs tors. theta energy: -43.914 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -452.718348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.718348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.997955 (E_RNA) where: Base-Base interactions energy: -309.587 where: short stacking energy: -136.634 Base-Backbone interact. energy: -0.214 local terms energy: -143.196918 where: bonds (distance) C4'-P energy: -27.673 bonds (distance) P-C4' energy: -23.080 flat angles C4'-P-C4' energy: -33.366 flat angles P-C4'-P energy: -17.719 tors. eta vs tors. theta energy: -41.359 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: 6, replica: 8 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -399.683640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.683640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.750922 (E_RNA) where: Base-Base interactions energy: -271.757 where: short stacking energy: -120.666 Base-Backbone interact. energy: -0.421 local terms energy: -127.572182 where: bonds (distance) C4'-P energy: -23.431 bonds (distance) P-C4' energy: -27.829 flat angles C4'-P-C4' energy: -23.509 flat angles P-C4'-P energy: -18.792 tors. eta vs tors. theta energy: -34.010 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: 9 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -394.031934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.031934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.274243 (E_RNA) where: Base-Base interactions energy: -267.773 where: short stacking energy: -119.252 Base-Backbone interact. energy: -2.436 local terms energy: -124.064757 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -28.283 flat angles C4'-P-C4' energy: -26.214 flat angles P-C4'-P energy: -17.173 tors. eta vs tors. theta energy: -30.404 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: 6 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -328.609093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.609093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.716269 (E_RNA) where: Base-Base interactions energy: -209.472 where: short stacking energy: -94.473 Base-Backbone interact. energy: 1.613 local terms energy: -120.857780 where: bonds (distance) C4'-P energy: -27.529 bonds (distance) P-C4' energy: -29.788 flat angles C4'-P-C4' energy: -19.098 flat angles P-C4'-P energy: -19.662 tors. eta vs tors. theta energy: -24.781 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -349.439493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.439493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.693406 (E_RNA) where: Base-Base interactions energy: -227.157 where: short stacking energy: -111.613 Base-Backbone interact. energy: 1.058 local terms energy: -123.593904 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -29.611 flat angles C4'-P-C4' energy: -23.113 flat angles P-C4'-P energy: -13.112 tors. eta vs tors. theta energy: -34.285 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -301.091822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.091822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.194264 (E_RNA) where: Base-Base interactions energy: -209.437 where: short stacking energy: -96.287 Base-Backbone interact. energy: -0.438 local terms energy: -91.319179 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -13.341 flat angles C4'-P-C4' energy: -23.735 flat angles P-C4'-P energy: -13.155 tors. eta vs tors. theta energy: -15.645 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -475.755655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.755655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.755655 (E_RNA) where: Base-Base interactions energy: -322.134 where: short stacking energy: -142.984 Base-Backbone interact. energy: -0.538 local terms energy: -153.083439 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -28.789 flat angles C4'-P-C4' energy: -32.196 flat angles P-C4'-P energy: -23.996 tors. eta vs tors. theta energy: -43.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -477.060550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.060550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.277237 (E_RNA) where: Base-Base interactions energy: -328.051 where: short stacking energy: -156.888 Base-Backbone interact. energy: -0.268 local terms energy: -148.958576 where: bonds (distance) C4'-P energy: -27.615 bonds (distance) P-C4' energy: -28.310 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -18.972 tors. eta vs tors. theta energy: -43.211 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: 3 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -477.418371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.418371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.674110 (E_RNA) where: Base-Base interactions energy: -326.790 where: short stacking energy: -139.241 Base-Backbone interact. energy: -0.888 local terms energy: -149.996320 where: bonds (distance) C4'-P energy: -28.535 bonds (distance) P-C4' energy: -28.048 flat angles C4'-P-C4' energy: -29.597 flat angles P-C4'-P energy: -20.393 tors. eta vs tors. theta energy: -43.424 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: 4, replica: 1 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -462.986269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.986269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.015967 (E_RNA) where: Base-Base interactions energy: -324.358 where: short stacking energy: -153.093 Base-Backbone interact. energy: -0.528 local terms energy: -138.130412 where: bonds (distance) C4'-P energy: -23.690 bonds (distance) P-C4' energy: -24.647 flat angles C4'-P-C4' energy: -27.982 flat angles P-C4'-P energy: -16.805 tors. eta vs tors. theta energy: -45.006 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: 5, replica: 2 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -460.664477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.664477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.834785 (E_RNA) where: Base-Base interactions energy: -311.523 where: short stacking energy: -143.282 Base-Backbone interact. energy: -0.941 local terms energy: -148.370156 where: bonds (distance) C4'-P energy: -26.681 bonds (distance) P-C4' energy: -27.786 flat angles C4'-P-C4' energy: -27.618 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: -44.643 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -406.051273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.051273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.268387 (E_RNA) where: Base-Base interactions energy: -279.192 where: short stacking energy: -127.573 Base-Backbone interact. energy: -0.130 local terms energy: -126.946864 where: bonds (distance) C4'-P energy: -21.394 bonds (distance) P-C4' energy: -29.121 flat angles C4'-P-C4' energy: -25.180 flat angles P-C4'-P energy: -16.981 tors. eta vs tors. theta energy: -34.271 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: 285 Temperature: 1.200000 Total energy: -341.677249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.677249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.677249 (E_RNA) where: Base-Base interactions energy: -227.109 where: short stacking energy: -110.243 Base-Backbone interact. energy: -1.132 local terms energy: -113.436930 where: bonds (distance) C4'-P energy: -15.785 bonds (distance) P-C4' energy: -22.256 flat angles C4'-P-C4' energy: -27.035 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -26.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -347.355491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.355491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.652073 (E_RNA) where: Base-Base interactions energy: -223.547 where: short stacking energy: -106.439 Base-Backbone interact. energy: -0.564 local terms energy: -123.540599 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -21.337 flat angles C4'-P-C4' energy: -28.138 flat angles P-C4'-P energy: -22.373 tors. eta vs tors. theta energy: -28.609 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -325.665399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.665399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.690893 (E_RNA) where: Base-Base interactions energy: -208.354 where: short stacking energy: -92.945 Base-Backbone interact. energy: -2.015 local terms energy: -115.321230 where: bonds (distance) C4'-P energy: -26.792 bonds (distance) P-C4' energy: -29.191 flat angles C4'-P-C4' energy: -22.791 flat angles P-C4'-P energy: -14.290 tors. eta vs tors. theta energy: -22.257 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -298.103113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.103113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.318869 (E_RNA) where: Base-Base interactions energy: -186.586 where: short stacking energy: -77.552 Base-Backbone interact. energy: -1.387 local terms energy: -110.345736 where: bonds (distance) C4'-P energy: -29.015 bonds (distance) P-C4' energy: -24.090 flat angles C4'-P-C4' energy: -20.352 flat angles P-C4'-P energy: -20.999 tors. eta vs tors. theta energy: -15.889 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: 1, replica: 10 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -488.924757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.924757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.937661 (E_RNA) where: Base-Base interactions energy: -335.955 where: short stacking energy: -150.731 Base-Backbone interact. energy: -0.049 local terms energy: -152.933289 where: bonds (distance) C4'-P energy: -28.800 bonds (distance) P-C4' energy: -24.087 flat angles C4'-P-C4' energy: -31.793 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -45.573 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: 4 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -483.978576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.978576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.101589 (E_RNA) where: Base-Base interactions energy: -330.046 where: short stacking energy: -156.971 Base-Backbone interact. energy: -2.939 local terms energy: -151.116905 where: bonds (distance) C4'-P energy: -18.332 bonds (distance) P-C4' energy: -27.991 flat angles C4'-P-C4' energy: -32.158 flat angles P-C4'-P energy: -26.685 tors. eta vs tors. theta energy: -45.951 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -478.450497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.450497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.477657 (E_RNA) where: Base-Base interactions energy: -331.681 where: short stacking energy: -153.798 Base-Backbone interact. energy: -0.047 local terms energy: -146.748993 where: bonds (distance) C4'-P energy: -20.066 bonds (distance) P-C4' energy: -30.137 flat angles C4'-P-C4' energy: -30.629 flat angles P-C4'-P energy: -19.622 tors. eta vs tors. theta energy: -46.295 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -462.926912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.926912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.979703 (E_RNA) where: Base-Base interactions energy: -314.613 where: short stacking energy: -145.884 Base-Backbone interact. energy: -0.156 local terms energy: -148.210905 where: bonds (distance) C4'-P energy: -26.838 bonds (distance) P-C4' energy: -24.523 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: -45.116 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: 286 Temperature: 1.100000 Total energy: -422.691416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.691416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.776050 (E_RNA) where: Base-Base interactions energy: -291.762 where: short stacking energy: -141.368 Base-Backbone interact. energy: -0.475 local terms energy: -130.539823 where: bonds (distance) C4'-P energy: -17.322 bonds (distance) P-C4' energy: -27.278 flat angles C4'-P-C4' energy: -26.716 flat angles P-C4'-P energy: -21.712 tors. eta vs tors. theta energy: -37.513 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: 2 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -441.673605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.673605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.820415 (E_RNA) where: Base-Base interactions energy: -296.485 where: short stacking energy: -141.256 Base-Backbone interact. energy: -0.000 local terms energy: -145.334818 where: bonds (distance) C4'-P energy: -29.045 bonds (distance) P-C4' energy: -22.392 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -18.621 tors. eta vs tors. theta energy: -44.481 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -351.352808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.352808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.551035 (E_RNA) where: Base-Base interactions energy: -230.073 where: short stacking energy: -106.096 Base-Backbone interact. energy: -1.052 local terms energy: -120.426086 where: bonds (distance) C4'-P energy: -24.887 bonds (distance) P-C4' energy: -17.120 flat angles C4'-P-C4' energy: -27.733 flat angles P-C4'-P energy: -19.929 tors. eta vs tors. theta energy: -30.757 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: 7 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -359.755608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.755608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.897207 (E_RNA) where: Base-Base interactions energy: -231.344 where: short stacking energy: -114.911 Base-Backbone interact. energy: -0.544 local terms energy: -128.009458 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -24.478 flat angles C4'-P-C4' energy: -27.610 flat angles P-C4'-P energy: -24.003 tors. eta vs tors. theta energy: -28.404 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: 9, replica: 6 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -332.263216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.263216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.340368 (E_RNA) where: Base-Base interactions energy: -223.173 where: short stacking energy: -101.277 Base-Backbone interact. energy: -0.505 local terms energy: -108.662649 where: bonds (distance) C4'-P energy: -24.444 bonds (distance) P-C4' energy: -15.108 flat angles C4'-P-C4' energy: -27.680 flat angles P-C4'-P energy: -19.576 tors. eta vs tors. theta energy: -21.854 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -277.225416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.225416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.400155 (E_RNA) where: Base-Base interactions energy: -179.608 where: short stacking energy: -86.869 Base-Backbone interact. energy: -0.792 local terms energy: -97.000066 where: bonds (distance) C4'-P energy: -20.003 bonds (distance) P-C4' energy: -20.996 flat angles C4'-P-C4' energy: -23.575 flat angles P-C4'-P energy: -15.530 tors. eta vs tors. theta energy: -16.896 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -479.208810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.208810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.251343 (E_RNA) where: Base-Base interactions energy: -330.977 where: short stacking energy: -146.530 Base-Backbone interact. energy: -0.001 local terms energy: -148.273265 where: bonds (distance) C4'-P energy: -27.679 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -27.889 flat angles P-C4'-P energy: -21.267 tors. eta vs tors. theta energy: -44.634 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: 2, replica: 3 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -482.066278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.066278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.220188 (E_RNA) where: Base-Base interactions energy: -324.100 where: short stacking energy: -153.115 Base-Backbone interact. energy: -0.002 local terms energy: -158.118757 where: bonds (distance) C4'-P energy: -30.085 bonds (distance) P-C4' energy: -21.174 flat angles C4'-P-C4' energy: -35.274 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -48.262 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: 287 Temperature: 1.000000 Total energy: -474.800941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.800941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.871363 (E_RNA) where: Base-Base interactions energy: -326.164 where: short stacking energy: -149.839 Base-Backbone interact. energy: -0.012 local terms energy: -148.695924 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -26.665 flat angles C4'-P-C4' energy: -28.368 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -46.267 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -448.699642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.699642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.716776 (E_RNA) where: Base-Base interactions energy: -324.540 where: short stacking energy: -146.619 Base-Backbone interact. energy: -0.312 local terms energy: -123.864618 where: bonds (distance) C4'-P energy: -26.005 bonds (distance) P-C4' energy: -13.635 flat angles C4'-P-C4' energy: -29.824 flat angles P-C4'-P energy: -13.033 tors. eta vs tors. theta energy: -41.367 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: 8 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -415.052082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.052082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.105304 (E_RNA) where: Base-Base interactions energy: -277.915 where: short stacking energy: -128.478 Base-Backbone interact. energy: -0.481 local terms energy: -136.709602 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -24.024 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -22.692 tors. eta vs tors. theta energy: -34.343 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -446.882914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.882914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.920219 (E_RNA) where: Base-Base interactions energy: -306.542 where: short stacking energy: -136.620 Base-Backbone interact. energy: -0.077 local terms energy: -140.301374 where: bonds (distance) C4'-P energy: -27.608 bonds (distance) P-C4' energy: -22.325 flat angles C4'-P-C4' energy: -28.763 flat angles P-C4'-P energy: -18.623 tors. eta vs tors. theta energy: -42.982 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -353.100166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.100166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.159056 (E_RNA) where: Base-Base interactions energy: -238.906 where: short stacking energy: -112.378 Base-Backbone interact. energy: 0.086 local terms energy: -114.338942 where: bonds (distance) C4'-P energy: -17.045 bonds (distance) P-C4' energy: -22.493 flat angles C4'-P-C4' energy: -25.536 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: -26.999 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: 7 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -293.957367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.957367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.063716 (E_RNA) where: Base-Base interactions energy: -182.275 where: short stacking energy: -84.996 Base-Backbone interact. energy: -0.293 local terms energy: -111.495986 where: bonds (distance) C4'-P energy: -22.556 bonds (distance) P-C4' energy: -27.007 flat angles C4'-P-C4' energy: -24.336 flat angles P-C4'-P energy: -16.366 tors. eta vs tors. theta energy: -21.231 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: 6 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -387.123878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.123878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.130062 (E_RNA) where: Base-Base interactions energy: -268.475 where: short stacking energy: -126.157 Base-Backbone interact. energy: -0.414 local terms energy: -118.241405 where: bonds (distance) C4'-P energy: -22.826 bonds (distance) P-C4' energy: -19.547 flat angles C4'-P-C4' energy: -26.068 flat angles P-C4'-P energy: -15.685 tors. eta vs tors. theta energy: -34.115 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -281.556989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.556989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.628671 (E_RNA) where: Base-Base interactions energy: -183.108 where: short stacking energy: -85.432 Base-Backbone interact. energy: -0.250 local terms energy: -98.270629 where: bonds (distance) C4'-P energy: -21.119 bonds (distance) P-C4' energy: -21.648 flat angles C4'-P-C4' energy: -21.447 flat angles P-C4'-P energy: -15.573 tors. eta vs tors. theta energy: -18.483 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: 288 Temperature: 0.900000 Total energy: -499.291625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.291625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.304023 (E_RNA) where: Base-Base interactions energy: -336.924 where: short stacking energy: -153.921 Base-Backbone interact. energy: -0.335 local terms energy: -162.045228 where: bonds (distance) C4'-P energy: -29.798 bonds (distance) P-C4' energy: -25.687 flat angles C4'-P-C4' energy: -34.501 flat angles P-C4'-P energy: -26.629 tors. eta vs tors. theta energy: -45.430 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: 10 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -476.726184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.726184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.780025 (E_RNA) where: Base-Base interactions energy: -326.393 where: short stacking energy: -151.611 Base-Backbone interact. energy: -1.216 local terms energy: -149.170276 where: bonds (distance) C4'-P energy: -23.758 bonds (distance) P-C4' energy: -31.922 flat angles C4'-P-C4' energy: -30.848 flat angles P-C4'-P energy: -17.099 tors. eta vs tors. theta energy: -45.544 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: 288 Temperature: 1.000000 Total energy: -475.094970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.094970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.094970 (E_RNA) where: Base-Base interactions energy: -330.040 where: short stacking energy: -153.452 Base-Backbone interact. energy: -0.279 local terms energy: -144.775734 where: bonds (distance) C4'-P energy: -28.298 bonds (distance) P-C4' energy: -31.235 flat angles C4'-P-C4' energy: -24.974 flat angles P-C4'-P energy: -14.998 tors. eta vs tors. theta energy: -45.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -446.715759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.715759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.286417 (E_RNA) where: Base-Base interactions energy: -307.145 where: short stacking energy: -136.440 Base-Backbone interact. energy: -0.933 local terms energy: -139.208919 where: bonds (distance) C4'-P energy: -27.607 bonds (distance) P-C4' energy: -30.960 flat angles C4'-P-C4' energy: -26.301 flat angles P-C4'-P energy: -16.663 tors. eta vs tors. theta energy: -37.678 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -455.176333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.176333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.246365 (E_RNA) where: Base-Base interactions energy: -315.573 where: short stacking energy: -147.452 Base-Backbone interact. energy: 0.207 local terms energy: -139.880259 where: bonds (distance) C4'-P energy: -26.186 bonds (distance) P-C4' energy: -21.383 flat angles C4'-P-C4' energy: -26.681 flat angles P-C4'-P energy: -20.627 tors. eta vs tors. theta energy: -45.002 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -397.712330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.712330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.792716 (E_RNA) where: Base-Base interactions energy: -261.945 where: short stacking energy: -117.281 Base-Backbone interact. energy: 0.241 local terms energy: -136.088257 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -24.674 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -32.791 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -394.948288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.948288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.143646 (E_RNA) where: Base-Base interactions energy: -268.593 where: short stacking energy: -120.257 Base-Backbone interact. energy: -0.539 local terms energy: -126.012328 where: bonds (distance) C4'-P energy: -24.759 bonds (distance) P-C4' energy: -25.964 flat angles C4'-P-C4' energy: -28.433 flat angles P-C4'-P energy: -16.208 tors. eta vs tors. theta energy: -30.648 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: 7 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -320.617119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.617119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.640160 (E_RNA) where: Base-Base interactions energy: -213.721 where: short stacking energy: -101.494 Base-Backbone interact. energy: -0.013 local terms energy: -106.906393 where: bonds (distance) C4'-P energy: -22.892 bonds (distance) P-C4' energy: -25.147 flat angles C4'-P-C4' energy: -27.162 flat angles P-C4'-P energy: -10.161 tors. eta vs tors. theta energy: -21.545 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -379.976621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.976621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.109472 (E_RNA) where: Base-Base interactions energy: -257.215 where: short stacking energy: -113.157 Base-Backbone interact. energy: -0.147 local terms energy: -122.746774 where: bonds (distance) C4'-P energy: -24.656 bonds (distance) P-C4' energy: -20.866 flat angles C4'-P-C4' energy: -24.778 flat angles P-C4'-P energy: -17.535 tors. eta vs tors. theta energy: -34.912 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: 5 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -278.303435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.303435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.693747 (E_RNA) where: Base-Base interactions energy: -174.635 where: short stacking energy: -78.108 Base-Backbone interact. energy: -0.606 local terms energy: -103.452620 where: bonds (distance) C4'-P energy: -29.782 bonds (distance) P-C4' energy: -17.704 flat angles C4'-P-C4' energy: -20.163 flat angles P-C4'-P energy: -17.566 tors. eta vs tors. theta energy: -18.238 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -496.431363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.431363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.468911 (E_RNA) where: Base-Base interactions energy: -337.859 where: short stacking energy: -160.048 Base-Backbone interact. energy: 1.029 local terms energy: -159.638441 where: bonds (distance) C4'-P energy: -30.129 bonds (distance) P-C4' energy: -30.825 flat angles C4'-P-C4' energy: -28.699 flat angles P-C4'-P energy: -24.303 tors. eta vs tors. theta energy: -45.682 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: 289 Temperature: 0.950000 Total energy: -480.915916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.915916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.915916 (E_RNA) where: Base-Base interactions energy: -324.581 where: short stacking energy: -154.056 Base-Backbone interact. energy: -0.089 local terms energy: -156.246523 where: bonds (distance) C4'-P energy: -26.882 bonds (distance) P-C4' energy: -29.048 flat angles C4'-P-C4' energy: -32.116 flat angles P-C4'-P energy: -20.795 tors. eta vs tors. theta energy: -47.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -487.859454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.859454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.971578 (E_RNA) where: Base-Base interactions energy: -329.852 where: short stacking energy: -155.978 Base-Backbone interact. energy: -0.459 local terms energy: -157.660469 where: bonds (distance) C4'-P energy: -24.403 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -35.162 flat angles P-C4'-P energy: -24.526 tors. eta vs tors. theta energy: -47.062 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -459.857894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.857894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.937372 (E_RNA) where: Base-Base interactions energy: -319.340 where: short stacking energy: -137.304 Base-Backbone interact. energy: -0.089 local terms energy: -140.508719 where: bonds (distance) C4'-P energy: -19.266 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -25.951 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -45.231 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -448.919020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.919020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.030234 (E_RNA) where: Base-Base interactions energy: -307.135 where: short stacking energy: -135.906 Base-Backbone interact. energy: -0.044 local terms energy: -141.851454 where: bonds (distance) C4'-P energy: -26.978 bonds (distance) P-C4' energy: -22.728 flat angles C4'-P-C4' energy: -31.475 flat angles P-C4'-P energy: -19.465 tors. eta vs tors. theta energy: -41.206 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -414.388888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.388888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.388888 (E_RNA) where: Base-Base interactions energy: -273.577 where: short stacking energy: -119.018 Base-Backbone interact. energy: -0.009 local terms energy: -140.802887 where: bonds (distance) C4'-P energy: -26.626 bonds (distance) P-C4' energy: -26.891 flat angles C4'-P-C4' energy: -30.627 flat angles P-C4'-P energy: -19.982 tors. eta vs tors. theta energy: -36.676 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: 9 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -415.908997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.908997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.032216 (E_RNA) where: Base-Base interactions energy: -280.855 where: short stacking energy: -124.376 Base-Backbone interact. energy: -0.006 local terms energy: -135.170699 where: bonds (distance) C4'-P energy: -27.517 bonds (distance) P-C4' energy: -27.652 flat angles C4'-P-C4' energy: -25.670 flat angles P-C4'-P energy: -13.752 tors. eta vs tors. theta energy: -40.580 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -354.892252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.892252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.938986 (E_RNA) where: Base-Base interactions energy: -238.843 where: short stacking energy: -107.361 Base-Backbone interact. energy: -0.234 local terms energy: -115.862634 where: bonds (distance) C4'-P energy: -23.996 bonds (distance) P-C4' energy: -21.795 flat angles C4'-P-C4' energy: -26.033 flat angles P-C4'-P energy: -15.107 tors. eta vs tors. theta energy: -28.931 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: 7 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -316.251225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.251225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.273230 (E_RNA) where: Base-Base interactions energy: -209.267 where: short stacking energy: -95.296 Base-Backbone interact. energy: 2.083 local terms energy: -109.088814 where: bonds (distance) C4'-P energy: -23.816 bonds (distance) P-C4' energy: -25.036 flat angles C4'-P-C4' energy: -25.142 flat angles P-C4'-P energy: -13.044 tors. eta vs tors. theta energy: -22.050 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: 5 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -328.381170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.381170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.432947 (E_RNA) where: Base-Base interactions energy: -214.449 where: short stacking energy: -96.342 Base-Backbone interact. energy: 4.130 local terms energy: -118.113717 where: bonds (distance) C4'-P energy: -19.999 bonds (distance) P-C4' energy: -27.280 flat angles C4'-P-C4' energy: -27.471 flat angles P-C4'-P energy: -18.222 tors. eta vs tors. theta energy: -25.141 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -495.764434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.764434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.839592 (E_RNA) where: Base-Base interactions energy: -331.091 where: short stacking energy: -159.231 Base-Backbone interact. energy: -2.397 local terms energy: -162.351168 where: bonds (distance) C4'-P energy: -29.914 bonds (distance) P-C4' energy: -29.364 flat angles C4'-P-C4' energy: -33.547 flat angles P-C4'-P energy: -23.477 tors. eta vs tors. theta energy: -46.049 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: 2, replica: 3 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -483.036240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.036240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.221939 (E_RNA) where: Base-Base interactions energy: -330.776 where: short stacking energy: -149.913 Base-Backbone interact. energy: 0.482 local terms energy: -152.927488 where: bonds (distance) C4'-P energy: -31.682 bonds (distance) P-C4' energy: -27.902 flat angles C4'-P-C4' energy: -32.606 flat angles P-C4'-P energy: -16.563 tors. eta vs tors. theta energy: -44.175 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: 10 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -472.838344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.838344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.845193 (E_RNA) where: Base-Base interactions energy: -327.247 where: short stacking energy: -146.481 Base-Backbone interact. energy: -1.871 local terms energy: -143.727055 where: bonds (distance) C4'-P energy: -20.151 bonds (distance) P-C4' energy: -22.646 flat angles C4'-P-C4' energy: -32.506 flat angles P-C4'-P energy: -23.514 tors. eta vs tors. theta energy: -44.910 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -471.956838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.956838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.059179 (E_RNA) where: Base-Base interactions energy: -315.684 where: short stacking energy: -146.019 Base-Backbone interact. energy: -0.027 local terms energy: -156.348650 where: bonds (distance) C4'-P energy: -30.000 bonds (distance) P-C4' energy: -29.219 flat angles C4'-P-C4' energy: -26.881 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -46.694 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: 2 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -422.255975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.255975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.369219 (E_RNA) where: Base-Base interactions energy: -283.897 where: short stacking energy: -133.334 Base-Backbone interact. energy: -0.047 local terms energy: -138.425667 where: bonds (distance) C4'-P energy: -21.977 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -28.529 flat angles P-C4'-P energy: -20.839 tors. eta vs tors. theta energy: -40.076 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -405.452800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.452800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.468571 (E_RNA) where: Base-Base interactions energy: -267.098 where: short stacking energy: -119.492 Base-Backbone interact. energy: -0.222 local terms energy: -138.149046 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -26.068 flat angles C4'-P-C4' energy: -27.473 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -36.804 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: 290 Temperature: 1.200000 Total energy: -433.397557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.397557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.459074 (E_RNA) where: Base-Base interactions energy: -297.190 where: short stacking energy: -137.306 Base-Backbone interact. energy: -0.169 local terms energy: -136.100162 where: bonds (distance) C4'-P energy: -19.904 bonds (distance) P-C4' energy: -26.942 flat angles C4'-P-C4' energy: -31.079 flat angles P-C4'-P energy: -14.582 tors. eta vs tors. theta energy: -43.594 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -381.525286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.525286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.570118 (E_RNA) where: Base-Base interactions energy: -260.537 where: short stacking energy: -111.218 Base-Backbone interact. energy: -0.621 local terms energy: -120.412816 where: bonds (distance) C4'-P energy: -16.430 bonds (distance) P-C4' energy: -24.201 flat angles C4'-P-C4' energy: -25.488 flat angles P-C4'-P energy: -20.307 tors. eta vs tors. theta energy: -33.987 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: 5 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -396.335899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.335899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.614638 (E_RNA) where: Base-Base interactions energy: -273.231 where: short stacking energy: -118.933 Base-Backbone interact. energy: -0.584 local terms energy: -122.799812 where: bonds (distance) C4'-P energy: -27.487 bonds (distance) P-C4' energy: -23.801 flat angles C4'-P-C4' energy: -23.514 flat angles P-C4'-P energy: -11.791 tors. eta vs tors. theta energy: -36.208 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: 7 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -303.056632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.056632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.056632 (E_RNA) where: Base-Base interactions energy: -188.436 where: short stacking energy: -88.022 Base-Backbone interact. energy: -0.667 local terms energy: -113.952881 where: bonds (distance) C4'-P energy: -25.815 bonds (distance) P-C4' energy: -30.811 flat angles C4'-P-C4' energy: -21.716 flat angles P-C4'-P energy: -18.347 tors. eta vs tors. theta energy: -17.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -498.685133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.685133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.695387 (E_RNA) where: Base-Base interactions energy: -343.537 where: short stacking energy: -159.565 Base-Backbone interact. energy: -0.291 local terms energy: -154.867392 where: bonds (distance) C4'-P energy: -26.973 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -30.142 flat angles P-C4'-P energy: -24.804 tors. eta vs tors. theta energy: -45.363 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: 291 Temperature: 0.950000 Total energy: -469.070183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.070183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.070183 (E_RNA) where: Base-Base interactions energy: -324.604 where: short stacking energy: -152.541 Base-Backbone interact. energy: -0.312 local terms energy: -144.154098 where: bonds (distance) C4'-P energy: -24.116 bonds (distance) P-C4' energy: -25.444 flat angles C4'-P-C4' energy: -29.292 flat angles P-C4'-P energy: -20.226 tors. eta vs tors. theta energy: -45.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -476.088225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.088225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.142055 (E_RNA) where: Base-Base interactions energy: -332.538 where: short stacking energy: -151.308 Base-Backbone interact. energy: 0.992 local terms energy: -144.596476 where: bonds (distance) C4'-P energy: -28.222 bonds (distance) P-C4' energy: -19.293 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -20.452 tors. eta vs tors. theta energy: -46.191 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: 2 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -426.045649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.045649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.214801 (E_RNA) where: Base-Base interactions energy: -296.689 where: short stacking energy: -144.039 Base-Backbone interact. energy: -0.143 local terms energy: -129.382693 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -22.585 flat angles C4'-P-C4' energy: -27.183 flat angles P-C4'-P energy: -17.680 tors. eta vs tors. theta energy: -38.038 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -457.262099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.262099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.625339 (E_RNA) where: Base-Base interactions energy: -321.332 where: short stacking energy: -148.465 Base-Backbone interact. energy: -0.407 local terms energy: -135.886659 where: bonds (distance) C4'-P energy: -24.324 bonds (distance) P-C4' energy: -25.348 flat angles C4'-P-C4' energy: -29.190 flat angles P-C4'-P energy: -18.092 tors. eta vs tors. theta energy: -38.933 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -400.112388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.112388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.142501 (E_RNA) where: Base-Base interactions energy: -265.934 where: short stacking energy: -119.424 Base-Backbone interact. energy: -1.362 local terms energy: -132.846419 where: bonds (distance) C4'-P energy: -27.909 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -28.159 flat angles P-C4'-P energy: -14.377 tors. eta vs tors. theta energy: -33.855 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: 291 Temperature: 1.200000 Total energy: -399.676535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.676535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.771720 (E_RNA) where: Base-Base interactions energy: -265.880 where: short stacking energy: -122.582 Base-Backbone interact. energy: -0.362 local terms energy: -133.529783 where: bonds (distance) C4'-P energy: -26.965 bonds (distance) P-C4' energy: -28.285 flat angles C4'-P-C4' energy: -28.525 flat angles P-C4'-P energy: -12.034 tors. eta vs tors. theta energy: -37.721 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: 5 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -385.112189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.112189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.155826 (E_RNA) where: Base-Base interactions energy: -264.313 where: short stacking energy: -119.191 Base-Backbone interact. energy: -0.092 local terms energy: -120.750974 where: bonds (distance) C4'-P energy: -22.172 bonds (distance) P-C4' energy: -23.080 flat angles C4'-P-C4' energy: -25.975 flat angles P-C4'-P energy: -16.151 tors. eta vs tors. theta energy: -33.372 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: 291 Temperature: 1.300000 Total energy: -358.519673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.519673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.397592 (E_RNA) where: Base-Base interactions energy: -233.898 where: short stacking energy: -98.176 Base-Backbone interact. energy: -1.051 local terms energy: -124.448319 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -23.991 flat angles C4'-P-C4' energy: -31.557 flat angles P-C4'-P energy: -18.703 tors. eta vs tors. theta energy: -24.504 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -286.733192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.733192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.790575 (E_RNA) where: Base-Base interactions energy: -188.204 where: short stacking energy: -79.746 Base-Backbone interact. energy: 0.710 local terms energy: -99.296779 where: bonds (distance) C4'-P energy: -22.737 bonds (distance) P-C4' energy: -23.153 flat angles C4'-P-C4' energy: -22.038 flat angles P-C4'-P energy: -19.837 tors. eta vs tors. theta energy: -11.532 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -478.881005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.881005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.010712 (E_RNA) where: Base-Base interactions energy: -320.064 where: short stacking energy: -149.144 Base-Backbone interact. energy: -0.022 local terms energy: -158.925045 where: bonds (distance) C4'-P energy: -30.484 bonds (distance) P-C4' energy: -30.487 flat angles C4'-P-C4' energy: -28.813 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -45.484 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: 4 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -483.121734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.121734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.146546 (E_RNA) where: Base-Base interactions energy: -333.198 where: short stacking energy: -153.569 Base-Backbone interact. energy: -0.028 local terms energy: -149.920396 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -26.533 flat angles C4'-P-C4' energy: -32.989 flat angles P-C4'-P energy: -18.415 tors. eta vs tors. theta energy: -47.496 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: 292 Temperature: 1.000000 Total energy: -468.201216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.201216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.230305 (E_RNA) where: Base-Base interactions energy: -316.938 where: short stacking energy: -140.871 Base-Backbone interact. energy: -0.367 local terms energy: -150.925254 where: bonds (distance) C4'-P energy: -24.431 bonds (distance) P-C4' energy: -25.946 flat angles C4'-P-C4' energy: -33.711 flat angles P-C4'-P energy: -21.610 tors. eta vs tors. theta energy: -45.227 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -434.152280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.152280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.168496 (E_RNA) where: Base-Base interactions energy: -293.528 where: short stacking energy: -136.048 Base-Backbone interact. energy: -0.315 local terms energy: -140.325292 where: bonds (distance) C4'-P energy: -29.491 bonds (distance) P-C4' energy: -23.018 flat angles C4'-P-C4' energy: -28.170 flat angles P-C4'-P energy: -22.841 tors. eta vs tors. theta energy: -36.805 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: 1 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -421.668631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.668631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.949113 (E_RNA) where: Base-Base interactions energy: -291.104 where: short stacking energy: -136.826 Base-Backbone interact. energy: -0.024 local terms energy: -130.820718 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -24.087 flat angles C4'-P-C4' energy: -29.435 flat angles P-C4'-P energy: -13.729 tors. eta vs tors. theta energy: -40.026 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: 6, replica: 8 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -406.165936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.165936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.176951 (E_RNA) where: Base-Base interactions energy: -265.975 where: short stacking energy: -115.632 Base-Backbone interact. energy: -1.817 local terms energy: -138.384487 where: bonds (distance) C4'-P energy: -31.089 bonds (distance) P-C4' energy: -27.968 flat angles C4'-P-C4' energy: -28.360 flat angles P-C4'-P energy: -19.299 tors. eta vs tors. theta energy: -31.669 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: 9 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -370.625441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.625441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.724355 (E_RNA) where: Base-Base interactions energy: -244.356 where: short stacking energy: -114.593 Base-Backbone interact. energy: -0.002 local terms energy: -126.366690 where: bonds (distance) C4'-P energy: -19.467 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -25.295 flat angles P-C4'-P energy: -20.463 tors. eta vs tors. theta energy: -35.460 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: 292 Temperature: 1.250000 Total energy: -389.586308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.586308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.590931 (E_RNA) where: Base-Base interactions energy: -265.484 where: short stacking energy: -117.779 Base-Backbone interact. energy: -0.596 local terms energy: -123.511768 where: bonds (distance) C4'-P energy: -21.733 bonds (distance) P-C4' energy: -21.900 flat angles C4'-P-C4' energy: -29.788 flat angles P-C4'-P energy: -17.810 tors. eta vs tors. theta energy: -32.281 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -333.979567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.979567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.318708 (E_RNA) where: Base-Base interactions energy: -243.741 where: short stacking energy: -107.555 Base-Backbone interact. energy: 0.380 local terms energy: -90.958259 where: bonds (distance) C4'-P energy: -18.795 bonds (distance) P-C4' energy: -15.026 flat angles C4'-P-C4' energy: -20.712 flat angles P-C4'-P energy: -13.794 tors. eta vs tors. theta energy: -22.631 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -271.503736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.503736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.613768 (E_RNA) where: Base-Base interactions energy: -178.988 where: short stacking energy: -76.499 Base-Backbone interact. energy: -0.473 local terms energy: -92.152939 where: bonds (distance) C4'-P energy: -20.309 bonds (distance) P-C4' energy: -25.515 flat angles C4'-P-C4' energy: -18.777 flat angles P-C4'-P energy: -11.422 tors. eta vs tors. theta energy: -16.130 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -483.959060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.959060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.983122 (E_RNA) where: Base-Base interactions energy: -336.476 where: short stacking energy: -150.674 Base-Backbone interact. energy: -0.005 local terms energy: -147.502285 where: bonds (distance) C4'-P energy: -21.651 bonds (distance) P-C4' energy: -30.791 flat angles C4'-P-C4' energy: -26.654 flat angles P-C4'-P energy: -23.661 tors. eta vs tors. theta energy: -44.745 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -483.266346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.266346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.380497 (E_RNA) where: Base-Base interactions energy: -325.081 where: short stacking energy: -146.098 Base-Backbone interact. energy: -0.144 local terms energy: -158.155402 where: bonds (distance) C4'-P energy: -27.132 bonds (distance) P-C4' energy: -30.533 flat angles C4'-P-C4' energy: -30.565 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -45.639 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: 4 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -480.326142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.326142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.460038 (E_RNA) where: Base-Base interactions energy: -330.902 where: short stacking energy: -146.573 Base-Backbone interact. energy: -0.213 local terms energy: -149.345336 where: bonds (distance) C4'-P energy: -27.408 bonds (distance) P-C4' energy: -30.350 flat angles C4'-P-C4' energy: -29.661 flat angles P-C4'-P energy: -20.919 tors. eta vs tors. theta energy: -41.008 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: 2 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -446.028855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.028855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.108826 (E_RNA) where: Base-Base interactions energy: -303.113 where: short stacking energy: -133.377 Base-Backbone interact. energy: -0.423 local terms energy: -142.572683 where: bonds (distance) C4'-P energy: -27.313 bonds (distance) P-C4' energy: -25.768 flat angles C4'-P-C4' energy: -26.982 flat angles P-C4'-P energy: -21.758 tors. eta vs tors. theta energy: -40.751 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: 1 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -423.159729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.159729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.217831 (E_RNA) where: Base-Base interactions energy: -283.226 where: short stacking energy: -129.444 Base-Backbone interact. energy: -0.447 local terms energy: -139.545496 where: bonds (distance) C4'-P energy: -23.442 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -32.428 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -34.573 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -393.781554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.781554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.340241 (E_RNA) where: Base-Base interactions energy: -269.026 where: short stacking energy: -117.957 Base-Backbone interact. energy: -0.697 local terms energy: -124.617913 where: bonds (distance) C4'-P energy: -24.380 bonds (distance) P-C4' energy: -24.242 flat angles C4'-P-C4' energy: -30.637 flat angles P-C4'-P energy: -12.773 tors. eta vs tors. theta energy: -32.586 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -354.396192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.396192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.494542 (E_RNA) where: Base-Base interactions energy: -230.495 where: short stacking energy: -115.415 Base-Backbone interact. energy: -0.829 local terms energy: -123.171089 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -26.787 flat angles C4'-P-C4' energy: -27.475 flat angles P-C4'-P energy: -14.700 tors. eta vs tors. theta energy: -30.868 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: 5 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -343.432223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.432223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.531979 (E_RNA) where: Base-Base interactions energy: -235.607 where: short stacking energy: -99.150 Base-Backbone interact. energy: -0.357 local terms energy: -107.568243 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -16.806 flat angles C4'-P-C4' energy: -24.739 flat angles P-C4'-P energy: -18.759 tors. eta vs tors. theta energy: -24.522 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -345.216395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.216395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.505267 (E_RNA) where: Base-Base interactions energy: -234.228 where: short stacking energy: -102.840 Base-Backbone interact. energy: -0.148 local terms energy: -111.129304 where: bonds (distance) C4'-P energy: -17.113 bonds (distance) P-C4' energy: -20.710 flat angles C4'-P-C4' energy: -29.616 flat angles P-C4'-P energy: -16.966 tors. eta vs tors. theta energy: -26.724 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: 7 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -288.505722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.505722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.593821 (E_RNA) where: Base-Base interactions energy: -187.139 where: short stacking energy: -80.748 Base-Backbone interact. energy: 0.244 local terms energy: -101.698878 where: bonds (distance) C4'-P energy: -23.907 bonds (distance) P-C4' energy: -24.509 flat angles C4'-P-C4' energy: -20.550 flat angles P-C4'-P energy: -16.653 tors. eta vs tors. theta energy: -16.080 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -489.965204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.965204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.069897 (E_RNA) where: Base-Base interactions energy: -337.606 where: short stacking energy: -160.312 Base-Backbone interact. energy: -0.002 local terms energy: -152.462038 where: bonds (distance) C4'-P energy: -25.648 bonds (distance) P-C4' energy: -27.025 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -22.011 tors. eta vs tors. theta energy: -45.805 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: 10 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -481.773757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.773757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.773757 (E_RNA) where: Base-Base interactions energy: -339.839 where: short stacking energy: -153.509 Base-Backbone interact. energy: -0.001 local terms energy: -141.934012 where: bonds (distance) C4'-P energy: -22.494 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -29.998 flat angles P-C4'-P energy: -17.032 tors. eta vs tors. theta energy: -45.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -470.418490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.418490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.443781 (E_RNA) where: Base-Base interactions energy: -327.286 where: short stacking energy: -140.161 Base-Backbone interact. energy: -0.075 local terms energy: -143.082798 where: bonds (distance) C4'-P energy: -23.553 bonds (distance) P-C4' energy: -19.266 flat angles C4'-P-C4' energy: -30.791 flat angles P-C4'-P energy: -26.489 tors. eta vs tors. theta energy: -42.983 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -456.042387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.042387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.055707 (E_RNA) where: Base-Base interactions energy: -314.979 where: short stacking energy: -143.271 Base-Backbone interact. energy: -0.040 local terms energy: -141.036304 where: bonds (distance) C4'-P energy: -27.714 bonds (distance) P-C4' energy: -22.183 flat angles C4'-P-C4' energy: -27.132 flat angles P-C4'-P energy: -22.565 tors. eta vs tors. theta energy: -41.442 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -406.882053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.882053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.991019 (E_RNA) where: Base-Base interactions energy: -276.948 where: short stacking energy: -126.918 Base-Backbone interact. energy: -1.027 local terms energy: -129.015806 where: bonds (distance) C4'-P energy: -22.854 bonds (distance) P-C4' energy: -24.826 flat angles C4'-P-C4' energy: -23.980 flat angles P-C4'-P energy: -19.279 tors. eta vs tors. theta energy: -38.077 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: 8 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -402.377781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.377781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.458229 (E_RNA) where: Base-Base interactions energy: -286.359 where: short stacking energy: -137.870 Base-Backbone interact. energy: -0.275 local terms energy: -115.824578 where: bonds (distance) C4'-P energy: -24.528 bonds (distance) P-C4' energy: -21.430 flat angles C4'-P-C4' energy: -23.511 flat angles P-C4'-P energy: -15.589 tors. eta vs tors. theta energy: -30.766 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: 5 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -399.527413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.527413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.877557 (E_RNA) where: Base-Base interactions energy: -266.247 where: short stacking energy: -123.060 Base-Backbone interact. energy: -0.196 local terms energy: -133.435194 where: bonds (distance) C4'-P energy: -25.590 bonds (distance) P-C4' energy: -24.158 flat angles C4'-P-C4' energy: -29.474 flat angles P-C4'-P energy: -18.950 tors. eta vs tors. theta energy: -35.263 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: 9 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -388.038637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.038637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.264064 (E_RNA) where: Base-Base interactions energy: -260.967 where: short stacking energy: -105.290 Base-Backbone interact. energy: 0.880 local terms energy: -128.176354 where: bonds (distance) C4'-P energy: -22.013 bonds (distance) P-C4' energy: -27.801 flat angles C4'-P-C4' energy: -27.842 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -26.662 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: 6 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -374.095526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.095526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.563572 (E_RNA) where: Base-Base interactions energy: -253.432 where: short stacking energy: -112.419 Base-Backbone interact. energy: -0.287 local terms energy: -120.845263 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -27.118 flat angles C4'-P-C4' energy: -31.062 flat angles P-C4'-P energy: -11.940 tors. eta vs tors. theta energy: -27.684 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -277.103840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.103840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.255782 (E_RNA) where: Base-Base interactions energy: -180.723 where: short stacking energy: -84.192 Base-Backbone interact. energy: 0.695 local terms energy: -97.227849 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -15.024 flat angles C4'-P-C4' energy: -21.382 flat angles P-C4'-P energy: -19.940 tors. eta vs tors. theta energy: -16.080 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: 3 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -488.321567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.321567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.498663 (E_RNA) where: Base-Base interactions energy: -334.609 where: short stacking energy: -156.069 Base-Backbone interact. energy: -0.171 local terms energy: -153.718749 where: bonds (distance) C4'-P energy: -30.071 bonds (distance) P-C4' energy: -28.233 flat angles C4'-P-C4' energy: -31.723 flat angles P-C4'-P energy: -17.598 tors. eta vs tors. theta energy: -46.094 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -475.912586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.912586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.140467 (E_RNA) where: Base-Base interactions energy: -319.708 where: short stacking energy: -145.579 Base-Backbone interact. energy: -0.078 local terms energy: -156.353862 where: bonds (distance) C4'-P energy: -30.849 bonds (distance) P-C4' energy: -28.238 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -23.062 tors. eta vs tors. theta energy: -43.675 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -469.216392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.216392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.371923 (E_RNA) where: Base-Base interactions energy: -325.760 where: short stacking energy: -154.127 Base-Backbone interact. energy: -0.005 local terms energy: -143.607109 where: bonds (distance) C4'-P energy: -30.397 bonds (distance) P-C4' energy: -27.192 flat angles C4'-P-C4' energy: -26.149 flat angles P-C4'-P energy: -14.539 tors. eta vs tors. theta energy: -45.331 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -467.217978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.217978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.254492 (E_RNA) where: Base-Base interactions energy: -322.478 where: short stacking energy: -150.046 Base-Backbone interact. energy: 1.623 local terms energy: -146.399684 where: bonds (distance) C4'-P energy: -25.053 bonds (distance) P-C4' energy: -25.190 flat angles C4'-P-C4' energy: -31.485 flat angles P-C4'-P energy: -20.509 tors. eta vs tors. theta energy: -44.162 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: 1 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -414.223050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.223050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.223050 (E_RNA) where: Base-Base interactions energy: -288.790 where: short stacking energy: -126.546 Base-Backbone interact. energy: -0.364 local terms energy: -125.069404 where: bonds (distance) C4'-P energy: -19.333 bonds (distance) P-C4' energy: -21.994 flat angles C4'-P-C4' energy: -32.582 flat angles P-C4'-P energy: -14.806 tors. eta vs tors. theta energy: -36.355 Dist. restrs. and SS energy: -0.000 (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: 295 Temperature: 1.150000 Total energy: -407.577005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.577005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.642860 (E_RNA) where: Base-Base interactions energy: -269.511 where: short stacking energy: -114.452 Base-Backbone interact. energy: -0.481 local terms energy: -137.651161 where: bonds (distance) C4'-P energy: -26.788 bonds (distance) P-C4' energy: -30.955 flat angles C4'-P-C4' energy: -30.794 flat angles P-C4'-P energy: -16.739 tors. eta vs tors. theta energy: -32.375 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: 295 Temperature: 1.200000 Total energy: -335.684598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.684598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.182710 (E_RNA) where: Base-Base interactions energy: -223.124 where: short stacking energy: -93.890 Base-Backbone interact. energy: 1.823 local terms energy: -114.881718 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -26.907 flat angles C4'-P-C4' energy: -26.603 flat angles P-C4'-P energy: -19.445 tors. eta vs tors. theta energy: -17.915 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -380.906523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.906523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.126819 (E_RNA) where: Base-Base interactions energy: -251.817 where: short stacking energy: -111.376 Base-Backbone interact. energy: -0.113 local terms energy: -129.197150 where: bonds (distance) C4'-P energy: -25.594 bonds (distance) P-C4' energy: -25.951 flat angles C4'-P-C4' energy: -29.506 flat angles P-C4'-P energy: -17.774 tors. eta vs tors. theta energy: -30.372 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: 9, replica: 6 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -335.831628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.831628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.831628 (E_RNA) where: Base-Base interactions energy: -225.031 where: short stacking energy: -105.599 Base-Backbone interact. energy: 1.833 local terms energy: -112.633850 where: bonds (distance) C4'-P energy: -21.579 bonds (distance) P-C4' energy: -27.842 flat angles C4'-P-C4' energy: -26.663 flat angles P-C4'-P energy: -9.297 tors. eta vs tors. theta energy: -27.253 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -266.426205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.426205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.426205 (E_RNA) where: Base-Base interactions energy: -174.612 where: short stacking energy: -75.441 Base-Backbone interact. energy: 0.470 local terms energy: -92.283727 where: bonds (distance) C4'-P energy: -23.212 bonds (distance) P-C4' energy: -17.531 flat angles C4'-P-C4' energy: -22.823 flat angles P-C4'-P energy: -14.844 tors. eta vs tors. theta energy: -13.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -491.909075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.909075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.993034 (E_RNA) where: Base-Base interactions energy: -337.087 where: short stacking energy: -151.084 Base-Backbone interact. energy: -0.312 local terms energy: -154.594655 where: bonds (distance) C4'-P energy: -30.497 bonds (distance) P-C4' energy: -31.097 flat angles C4'-P-C4' energy: -27.947 flat angles P-C4'-P energy: -19.712 tors. eta vs tors. theta energy: -45.341 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: 296 Temperature: 0.950000 Total energy: -483.233870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.233870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.282822 (E_RNA) where: Base-Base interactions energy: -330.525 where: short stacking energy: -150.311 Base-Backbone interact. energy: -0.462 local terms energy: -152.295864 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -26.674 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: -46.669 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -477.474737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.474737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.568429 (E_RNA) where: Base-Base interactions energy: -318.964 where: short stacking energy: -152.109 Base-Backbone interact. energy: -0.457 local terms energy: -158.147377 where: bonds (distance) C4'-P energy: -24.812 bonds (distance) P-C4' energy: -32.804 flat angles C4'-P-C4' energy: -32.820 flat angles P-C4'-P energy: -20.780 tors. eta vs tors. theta energy: -46.932 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -475.455331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.455331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.479321 (E_RNA) where: Base-Base interactions energy: -330.923 where: short stacking energy: -152.652 Base-Backbone interact. energy: -0.002 local terms energy: -144.553789 where: bonds (distance) C4'-P energy: -17.622 bonds (distance) P-C4' energy: -28.559 flat angles C4'-P-C4' energy: -28.136 flat angles P-C4'-P energy: -24.001 tors. eta vs tors. theta energy: -46.236 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -428.577478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.577478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.614400 (E_RNA) where: Base-Base interactions energy: -289.334 where: short stacking energy: -128.596 Base-Backbone interact. energy: -0.239 local terms energy: -139.041749 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -25.143 flat angles C4'-P-C4' energy: -31.559 flat angles P-C4'-P energy: -18.696 tors. eta vs tors. theta energy: -37.948 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: 296 Temperature: 1.150000 Total energy: -397.222425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.222425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.310745 (E_RNA) where: Base-Base interactions energy: -273.038 where: short stacking energy: -119.448 Base-Backbone interact. energy: -0.824 local terms energy: -123.448436 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -26.165 flat angles C4'-P-C4' energy: -22.631 flat angles P-C4'-P energy: -17.349 tors. eta vs tors. theta energy: -29.720 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: 296 Temperature: 1.200000 Total energy: -397.487795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.487795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.522751 (E_RNA) where: Base-Base interactions energy: -268.714 where: short stacking energy: -124.254 Base-Backbone interact. energy: -0.042 local terms energy: -128.766223 where: bonds (distance) C4'-P energy: -19.784 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -24.370 flat angles P-C4'-P energy: -24.809 tors. eta vs tors. theta energy: -35.854 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -304.305983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.305983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.436760 (E_RNA) where: Base-Base interactions energy: -205.735 where: short stacking energy: -92.852 Base-Backbone interact. energy: -0.435 local terms energy: -98.266756 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -26.093 flat angles C4'-P-C4' energy: -20.279 flat angles P-C4'-P energy: -12.162 tors. eta vs tors. theta energy: -17.377 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: 7 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -284.604260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.604260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.610069 (E_RNA) where: Base-Base interactions energy: -183.994 where: short stacking energy: -74.345 Base-Backbone interact. energy: -1.665 local terms energy: -98.950462 where: bonds (distance) C4'-P energy: -22.954 bonds (distance) P-C4' energy: -27.634 flat angles C4'-P-C4' energy: -14.881 flat angles P-C4'-P energy: -15.014 tors. eta vs tors. theta energy: -18.468 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -315.533417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.533417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.574550 (E_RNA) where: Base-Base interactions energy: -209.359 where: short stacking energy: -94.078 Base-Backbone interact. energy: -0.364 local terms energy: -105.851695 where: bonds (distance) C4'-P energy: -16.790 bonds (distance) P-C4' energy: -27.715 flat angles C4'-P-C4' energy: -27.127 flat angles P-C4'-P energy: -15.113 tors. eta vs tors. theta energy: -19.106 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: 297 Temperature: 0.900000 Total energy: -490.790402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.790402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.829066 (E_RNA) where: Base-Base interactions energy: -332.652 where: short stacking energy: -154.418 Base-Backbone interact. energy: -0.167 local terms energy: -158.009866 where: bonds (distance) C4'-P energy: -24.775 bonds (distance) P-C4' energy: -33.112 flat angles C4'-P-C4' energy: -30.354 flat angles P-C4'-P energy: -23.388 tors. eta vs tors. theta energy: -46.381 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -486.932626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.932626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.958849 (E_RNA) where: Base-Base interactions energy: -332.434 where: short stacking energy: -151.815 Base-Backbone interact. energy: -0.010 local terms energy: -154.514857 where: bonds (distance) C4'-P energy: -27.087 bonds (distance) P-C4' energy: -26.530 flat angles C4'-P-C4' energy: -33.904 flat angles P-C4'-P energy: -21.193 tors. eta vs tors. theta energy: -45.801 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: 4 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -474.824700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.824700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.861695 (E_RNA) where: Base-Base interactions energy: -330.148 where: short stacking energy: -153.786 Base-Backbone interact. energy: -0.066 local terms energy: -144.647680 where: bonds (distance) C4'-P energy: -28.309 bonds (distance) P-C4' energy: -24.339 flat angles C4'-P-C4' energy: -29.964 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -39.333 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -470.022667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.022667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.107007 (E_RNA) where: Base-Base interactions energy: -321.921 where: short stacking energy: -151.670 Base-Backbone interact. energy: -0.042 local terms energy: -148.143870 where: bonds (distance) C4'-P energy: -25.073 bonds (distance) P-C4' energy: -28.629 flat angles C4'-P-C4' energy: -27.275 flat angles P-C4'-P energy: -20.573 tors. eta vs tors. theta energy: -46.594 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: 1 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -449.467946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.467946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.657118 (E_RNA) where: Base-Base interactions energy: -319.304 where: short stacking energy: -149.612 Base-Backbone interact. energy: -0.016 local terms energy: -130.337212 where: bonds (distance) C4'-P energy: -19.276 bonds (distance) P-C4' energy: -17.424 flat angles C4'-P-C4' energy: -28.041 flat angles P-C4'-P energy: -21.082 tors. eta vs tors. theta energy: -44.514 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: 9 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -434.832318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.832318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.836138 (E_RNA) where: Base-Base interactions energy: -288.881 where: short stacking energy: -127.935 Base-Backbone interact. energy: -0.093 local terms energy: -145.863021 where: bonds (distance) C4'-P energy: -25.723 bonds (distance) P-C4' energy: -29.824 flat angles C4'-P-C4' energy: -27.782 flat angles P-C4'-P energy: -21.780 tors. eta vs tors. theta energy: -40.754 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -391.996442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.996442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.116121 (E_RNA) where: Base-Base interactions energy: -269.210 where: short stacking energy: -116.253 Base-Backbone interact. energy: -0.111 local terms energy: -122.795601 where: bonds (distance) C4'-P energy: -20.239 bonds (distance) P-C4' energy: -24.714 flat angles C4'-P-C4' energy: -25.544 flat angles P-C4'-P energy: -18.013 tors. eta vs tors. theta energy: -34.286 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -314.307469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.307469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.384218 (E_RNA) where: Base-Base interactions energy: -204.920 where: short stacking energy: -84.214 Base-Backbone interact. energy: -0.505 local terms energy: -108.959769 where: bonds (distance) C4'-P energy: -24.394 bonds (distance) P-C4' energy: -24.525 flat angles C4'-P-C4' energy: -22.406 flat angles P-C4'-P energy: -18.261 tors. eta vs tors. theta energy: -19.374 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -274.210433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.210433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.279069 (E_RNA) where: Base-Base interactions energy: -171.088 where: short stacking energy: -78.679 Base-Backbone interact. energy: -0.446 local terms energy: -102.745558 where: bonds (distance) C4'-P energy: -26.672 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -28.269 flat angles P-C4'-P energy: -11.250 tors. eta vs tors. theta energy: -10.935 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -304.310104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.310104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.454185 (E_RNA) where: Base-Base interactions energy: -197.199 where: short stacking energy: -91.965 Base-Backbone interact. energy: 1.332 local terms energy: -108.587921 where: bonds (distance) C4'-P energy: -29.699 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -20.083 flat angles P-C4'-P energy: -14.831 tors. eta vs tors. theta energy: -17.965 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -485.863539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.863539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.863539 (E_RNA) where: Base-Base interactions energy: -329.125 where: short stacking energy: -148.553 Base-Backbone interact. energy: -0.129 local terms energy: -156.609773 where: bonds (distance) C4'-P energy: -25.318 bonds (distance) P-C4' energy: -30.796 flat angles C4'-P-C4' energy: -34.684 flat angles P-C4'-P energy: -19.201 tors. eta vs tors. theta energy: -46.611 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -490.044467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.044467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.208853 (E_RNA) where: Base-Base interactions energy: -330.182 where: short stacking energy: -153.913 Base-Backbone interact. energy: -0.008 local terms energy: -160.018775 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -31.566 flat angles C4'-P-C4' energy: -33.105 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: -46.475 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -472.129350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.129350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.190165 (E_RNA) where: Base-Base interactions energy: -326.830 where: short stacking energy: -152.093 Base-Backbone interact. energy: 1.216 local terms energy: -146.576456 where: bonds (distance) C4'-P energy: -24.444 bonds (distance) P-C4' energy: -27.840 flat angles C4'-P-C4' energy: -25.642 flat angles P-C4'-P energy: -24.645 tors. eta vs tors. theta energy: -44.005 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -460.815216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.815216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.829152 (E_RNA) where: Base-Base interactions energy: -323.079 where: short stacking energy: -149.104 Base-Backbone interact. energy: -0.382 local terms energy: -137.367457 where: bonds (distance) C4'-P energy: -20.358 bonds (distance) P-C4' energy: -24.041 flat angles C4'-P-C4' energy: -28.225 flat angles P-C4'-P energy: -20.897 tors. eta vs tors. theta energy: -43.846 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: 1 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -451.034903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.034903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.122168 (E_RNA) where: Base-Base interactions energy: -314.312 where: short stacking energy: -139.988 Base-Backbone interact. energy: -0.610 local terms energy: -136.200227 where: bonds (distance) C4'-P energy: -18.948 bonds (distance) P-C4' energy: -26.023 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -38.420 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -401.801657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.801657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.023803 (E_RNA) where: Base-Base interactions energy: -276.315 where: short stacking energy: -130.601 Base-Backbone interact. energy: -0.123 local terms energy: -125.585595 where: bonds (distance) C4'-P energy: -19.143 bonds (distance) P-C4' energy: -22.244 flat angles C4'-P-C4' energy: -29.453 flat angles P-C4'-P energy: -19.789 tors. eta vs tors. theta energy: -34.957 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: 298 Temperature: 1.200000 Total energy: -388.684627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.684627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.804541 (E_RNA) where: Base-Base interactions energy: -268.583 where: short stacking energy: -122.762 Base-Backbone interact. energy: 5.621 local terms energy: -125.841952 where: bonds (distance) C4'-P energy: -26.715 bonds (distance) P-C4' energy: -22.274 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -15.337 tors. eta vs tors. theta energy: -30.650 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -338.799361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.799361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.037901 (E_RNA) where: Base-Base interactions energy: -228.144 where: short stacking energy: -96.548 Base-Backbone interact. energy: -0.281 local terms energy: -110.613166 where: bonds (distance) C4'-P energy: -27.445 bonds (distance) P-C4' energy: -27.242 flat angles C4'-P-C4' energy: -27.582 flat angles P-C4'-P energy: -11.550 tors. eta vs tors. theta energy: -16.794 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: 6 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -333.189306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.189306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.263870 (E_RNA) where: Base-Base interactions energy: -214.822 where: short stacking energy: -94.326 Base-Backbone interact. energy: -0.384 local terms energy: -118.058023 where: bonds (distance) C4'-P energy: -24.324 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -24.431 flat angles P-C4'-P energy: -19.611 tors. eta vs tors. theta energy: -24.037 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: 7 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -273.089615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.089615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.181771 (E_RNA) where: Base-Base interactions energy: -171.364 where: short stacking energy: -79.680 Base-Backbone interact. energy: 2.536 local terms energy: -104.353769 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -23.748 flat angles C4'-P-C4' energy: -21.573 flat angles P-C4'-P energy: -17.542 tors. eta vs tors. theta energy: -20.113 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: 2 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -497.352548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.352548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.352548 (E_RNA) where: Base-Base interactions energy: -342.619 where: short stacking energy: -154.781 Base-Backbone interact. energy: -0.513 local terms energy: -154.221088 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -30.785 flat angles C4'-P-C4' energy: -31.148 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -47.724 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -480.578071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.578071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.586637 (E_RNA) where: Base-Base interactions energy: -330.164 where: short stacking energy: -151.804 Base-Backbone interact. energy: -0.013 local terms energy: -150.409463 where: bonds (distance) C4'-P energy: -24.193 bonds (distance) P-C4' energy: -30.619 flat angles C4'-P-C4' energy: -31.990 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -43.034 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: 4 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -480.616672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.616672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.679913 (E_RNA) where: Base-Base interactions energy: -334.662 where: short stacking energy: -151.792 Base-Backbone interact. energy: -0.042 local terms energy: -145.976586 where: bonds (distance) C4'-P energy: -18.814 bonds (distance) P-C4' energy: -26.589 flat angles C4'-P-C4' energy: -32.401 flat angles P-C4'-P energy: -23.014 tors. eta vs tors. theta energy: -45.158 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: 1 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -469.478423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.478423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.554958 (E_RNA) where: Base-Base interactions energy: -321.485 where: short stacking energy: -152.016 Base-Backbone interact. energy: -0.162 local terms energy: -147.908708 where: bonds (distance) C4'-P energy: -21.317 bonds (distance) P-C4' energy: -25.695 flat angles C4'-P-C4' energy: -31.802 flat angles P-C4'-P energy: -24.026 tors. eta vs tors. theta energy: -45.068 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -446.472098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.472098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.577885 (E_RNA) where: Base-Base interactions energy: -304.391 where: short stacking energy: -138.414 Base-Backbone interact. energy: -0.070 local terms energy: -142.117520 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -21.451 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -23.773 tors. eta vs tors. theta energy: -42.246 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: 9 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -413.906172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.906172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.023989 (E_RNA) where: Base-Base interactions energy: -277.563 where: short stacking energy: -126.660 Base-Backbone interact. energy: -0.023 local terms energy: -136.438014 where: bonds (distance) C4'-P energy: -22.304 bonds (distance) P-C4' energy: -27.868 flat angles C4'-P-C4' energy: -29.565 flat angles P-C4'-P energy: -21.707 tors. eta vs tors. theta energy: -34.995 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -375.365005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.365005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.409910 (E_RNA) where: Base-Base interactions energy: -245.274 where: short stacking energy: -115.144 Base-Backbone interact. energy: -0.239 local terms energy: -129.897053 where: bonds (distance) C4'-P energy: -25.795 bonds (distance) P-C4' energy: -28.558 flat angles C4'-P-C4' energy: -25.891 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -27.544 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: 299 Temperature: 1.250000 Total energy: -382.850761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.850761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.965260 (E_RNA) where: Base-Base interactions energy: -273.742 where: short stacking energy: -131.847 Base-Backbone interact. energy: -0.544 local terms energy: -108.680004 where: bonds (distance) C4'-P energy: -17.834 bonds (distance) P-C4' energy: -16.662 flat angles C4'-P-C4' energy: -23.631 flat angles P-C4'-P energy: -11.352 tors. eta vs tors. theta energy: -39.202 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: 5 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -322.577227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.577227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.729132 (E_RNA) where: Base-Base interactions energy: -215.618 where: short stacking energy: -100.900 Base-Backbone interact. energy: -0.894 local terms energy: -106.216726 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -20.457 flat angles C4'-P-C4' energy: -21.133 flat angles P-C4'-P energy: -13.744 tors. eta vs tors. theta energy: -26.102 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: 299 Temperature: 1.350000 Total energy: -297.315183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.315183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.493522 (E_RNA) where: Base-Base interactions energy: -185.943 where: short stacking energy: -77.476 Base-Backbone interact. energy: 0.162 local terms energy: -111.713447 where: bonds (distance) C4'-P energy: -27.905 bonds (distance) P-C4' energy: -25.974 flat angles C4'-P-C4' energy: -27.176 flat angles P-C4'-P energy: -12.971 tors. eta vs tors. theta energy: -17.688 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: 3 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -488.861250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.861250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.009676 (E_RNA) where: Base-Base interactions energy: -334.451 where: short stacking energy: -150.689 Base-Backbone interact. energy: -0.100 local terms energy: -154.458269 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -27.174 flat angles C4'-P-C4' energy: -32.773 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -44.959 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -489.196749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.196749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.314080 (E_RNA) where: Base-Base interactions energy: -335.292 where: short stacking energy: -153.623 Base-Backbone interact. energy: -0.274 local terms energy: -153.748025 where: bonds (distance) C4'-P energy: -24.590 bonds (distance) P-C4' energy: -27.685 flat angles C4'-P-C4' energy: -30.392 flat angles P-C4'-P energy: -22.167 tors. eta vs tors. theta energy: -48.913 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: 4 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -477.038229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.038229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.066698 (E_RNA) where: Base-Base interactions energy: -327.049 where: short stacking energy: -151.096 Base-Backbone interact. energy: -0.082 local terms energy: -149.935291 where: bonds (distance) C4'-P energy: -24.423 bonds (distance) P-C4' energy: -27.095 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -20.560 tors. eta vs tors. theta energy: -44.963 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -472.884021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.884021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.895390 (E_RNA) where: Base-Base interactions energy: -332.079 where: short stacking energy: -147.046 Base-Backbone interact. energy: -0.246 local terms energy: -140.570276 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -22.585 flat angles C4'-P-C4' energy: -30.572 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -41.922 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -451.806661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.806661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.981728 (E_RNA) where: Base-Base interactions energy: -315.414 where: short stacking energy: -147.134 Base-Backbone interact. energy: -0.789 local terms energy: -135.777849 where: bonds (distance) C4'-P energy: -22.419 bonds (distance) P-C4' energy: -24.074 flat angles C4'-P-C4' energy: -30.118 flat angles P-C4'-P energy: -18.134 tors. eta vs tors. theta energy: -41.033 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: 6, replica: 9 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -412.101615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.101615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.382939 (E_RNA) where: Base-Base interactions energy: -273.409 where: short stacking energy: -126.276 Base-Backbone interact. energy: -0.757 local terms energy: -138.217171 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -22.883 flat angles C4'-P-C4' energy: -30.972 flat angles P-C4'-P energy: -19.941 tors. eta vs tors. theta energy: -40.866 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: 7, replica: 6 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -394.365339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.365339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.719504 (E_RNA) where: Base-Base interactions energy: -272.789 where: short stacking energy: -135.050 Base-Backbone interact. energy: -0.793 local terms energy: -121.137551 where: bonds (distance) C4'-P energy: -25.331 bonds (distance) P-C4' energy: -24.094 flat angles C4'-P-C4' energy: -19.690 flat angles P-C4'-P energy: -12.076 tors. eta vs tors. theta energy: -39.946 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -351.469158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.469158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.469158 (E_RNA) where: Base-Base interactions energy: -228.167 where: short stacking energy: -111.266 Base-Backbone interact. energy: -0.314 local terms energy: -122.988503 where: bonds (distance) C4'-P energy: -26.424 bonds (distance) P-C4' energy: -27.175 flat angles C4'-P-C4' energy: -25.470 flat angles P-C4'-P energy: -18.243 tors. eta vs tors. theta energy: -25.677 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -290.203690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.203690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.236228 (E_RNA) where: Base-Base interactions energy: -196.419 where: short stacking energy: -87.256 Base-Backbone interact. energy: 0.111 local terms energy: -93.927678 where: bonds (distance) C4'-P energy: -17.644 bonds (distance) P-C4' energy: -19.766 flat angles C4'-P-C4' energy: -20.295 flat angles P-C4'-P energy: -17.434 tors. eta vs tors. theta energy: -18.789 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -320.919667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.919667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.930606 (E_RNA) where: Base-Base interactions energy: -209.043 where: short stacking energy: -76.377 Base-Backbone interact. energy: -0.485 local terms energy: -111.402400 where: bonds (distance) C4'-P energy: -19.865 bonds (distance) P-C4' energy: -24.417 flat angles C4'-P-C4' energy: -27.304 flat angles P-C4'-P energy: -19.503 tors. eta vs tors. theta energy: -20.314 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: 3 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -487.010201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.010201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.070456 (E_RNA) where: Base-Base interactions energy: -338.010 where: short stacking energy: -157.857 Base-Backbone interact. energy: -0.621 local terms energy: -148.439204 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -30.373 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -40.894 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: 4 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -479.097036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.097036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.148358 (E_RNA) where: Base-Base interactions energy: -332.763 where: short stacking energy: -149.061 Base-Backbone interact. energy: -0.338 local terms energy: -146.047734 where: bonds (distance) C4'-P energy: -31.727 bonds (distance) P-C4' energy: -20.784 flat angles C4'-P-C4' energy: -31.139 flat angles P-C4'-P energy: -21.840 tors. eta vs tors. theta energy: -40.559 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -478.378608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.378608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.637141 (E_RNA) where: Base-Base interactions energy: -327.767 where: short stacking energy: -154.927 Base-Backbone interact. energy: -0.174 local terms energy: -150.695600 where: bonds (distance) C4'-P energy: -28.484 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -27.422 flat angles P-C4'-P energy: -19.797 tors. eta vs tors. theta energy: -46.855 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -426.974371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.974371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.109359 (E_RNA) where: Base-Base interactions energy: -291.760 where: short stacking energy: -140.961 Base-Backbone interact. energy: -0.023 local terms energy: -135.326823 where: bonds (distance) C4'-P energy: -26.874 bonds (distance) P-C4' energy: -31.085 flat angles C4'-P-C4' energy: -27.733 flat angles P-C4'-P energy: -10.333 tors. eta vs tors. theta energy: -39.302 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: 1 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -434.479966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.479966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.526439 (E_RNA) where: Base-Base interactions energy: -296.406 where: short stacking energy: -138.948 Base-Backbone interact. energy: -0.247 local terms energy: -137.872665 where: bonds (distance) C4'-P energy: -22.647 bonds (distance) P-C4' energy: -24.063 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -20.816 tors. eta vs tors. theta energy: -40.438 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: 301 Temperature: 1.150000 Total energy: -413.805874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.805874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.450728 (E_RNA) where: Base-Base interactions energy: -275.737 where: short stacking energy: -134.301 Base-Backbone interact. energy: -0.655 local terms energy: -138.058428 where: bonds (distance) C4'-P energy: -24.583 bonds (distance) P-C4' energy: -25.411 flat angles C4'-P-C4' energy: -27.631 flat angles P-C4'-P energy: -20.855 tors. eta vs tors. theta energy: -39.578 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -392.274872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.274872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.383898 (E_RNA) where: Base-Base interactions energy: -263.404 where: short stacking energy: -121.768 Base-Backbone interact. energy: -0.033 local terms energy: -128.946685 where: bonds (distance) C4'-P energy: -21.753 bonds (distance) P-C4' energy: -29.142 flat angles C4'-P-C4' energy: -31.675 flat angles P-C4'-P energy: -12.444 tors. eta vs tors. theta energy: -33.932 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -319.665103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.665103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.665103 (E_RNA) where: Base-Base interactions energy: -220.092 where: short stacking energy: -93.328 Base-Backbone interact. energy: -0.717 local terms energy: -98.855568 where: bonds (distance) C4'-P energy: -16.639 bonds (distance) P-C4' energy: -23.926 flat angles C4'-P-C4' energy: -23.122 flat angles P-C4'-P energy: -15.832 tors. eta vs tors. theta energy: -19.336 Dist. restrs. and SS energy: 0.000 (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: 301 Temperature: 1.300000 Total energy: -353.724135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.724135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.788142 (E_RNA) where: Base-Base interactions energy: -237.068 where: short stacking energy: -103.629 Base-Backbone interact. energy: 0.188 local terms energy: -116.907942 where: bonds (distance) C4'-P energy: -21.878 bonds (distance) P-C4' energy: -23.875 flat angles C4'-P-C4' energy: -27.526 flat angles P-C4'-P energy: -14.739 tors. eta vs tors. theta energy: -28.890 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: 5 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -304.694804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.694804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.694804 (E_RNA) where: Base-Base interactions energy: -204.273 where: short stacking energy: -83.041 Base-Backbone interact. energy: -0.246 local terms energy: -100.175803 where: bonds (distance) C4'-P energy: -18.675 bonds (distance) P-C4' energy: -22.488 flat angles C4'-P-C4' energy: -23.648 flat angles P-C4'-P energy: -20.522 tors. eta vs tors. theta energy: -14.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -479.921783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.921783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.955541 (E_RNA) where: Base-Base interactions energy: -332.358 where: short stacking energy: -152.358 Base-Backbone interact. energy: -0.021 local terms energy: -147.576691 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -29.301 flat angles C4'-P-C4' energy: -34.666 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -40.700 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -484.203287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.203287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.221792 (E_RNA) where: Base-Base interactions energy: -328.572 where: short stacking energy: -152.653 Base-Backbone interact. energy: -0.039 local terms energy: -155.611012 where: bonds (distance) C4'-P energy: -20.917 bonds (distance) P-C4' energy: -27.418 flat angles C4'-P-C4' energy: -32.543 flat angles P-C4'-P energy: -26.560 tors. eta vs tors. theta energy: -48.173 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -479.923736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.923736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.023149 (E_RNA) where: Base-Base interactions energy: -326.179 where: short stacking energy: -151.357 Base-Backbone interact. energy: 0.444 local terms energy: -154.287693 where: bonds (distance) C4'-P energy: -30.194 bonds (distance) P-C4' energy: -26.366 flat angles C4'-P-C4' energy: -32.522 flat angles P-C4'-P energy: -21.842 tors. eta vs tors. theta energy: -43.364 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: 10 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -454.174425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.174425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.226833 (E_RNA) where: Base-Base interactions energy: -307.768 where: short stacking energy: -142.984 Base-Backbone interact. energy: -0.860 local terms energy: -145.599272 where: bonds (distance) C4'-P energy: -25.069 bonds (distance) P-C4' energy: -29.382 flat angles C4'-P-C4' energy: -28.668 flat angles P-C4'-P energy: -18.265 tors. eta vs tors. theta energy: -44.215 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -432.875093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.875093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.209866 (E_RNA) where: Base-Base interactions energy: -294.722 where: short stacking energy: -138.010 Base-Backbone interact. energy: -0.022 local terms energy: -138.466164 where: bonds (distance) C4'-P energy: -22.622 bonds (distance) P-C4' energy: -27.155 flat angles C4'-P-C4' energy: -30.529 flat angles P-C4'-P energy: -20.123 tors. eta vs tors. theta energy: -38.038 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: 6, replica: 9 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -433.527349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.527349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.912656 (E_RNA) where: Base-Base interactions energy: -303.069 where: short stacking energy: -143.802 Base-Backbone interact. energy: -0.784 local terms energy: -130.059606 where: bonds (distance) C4'-P energy: -24.186 bonds (distance) P-C4' energy: -17.774 flat angles C4'-P-C4' energy: -26.768 flat angles P-C4'-P energy: -18.838 tors. eta vs tors. theta energy: -42.494 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: 7, replica: 6 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -388.337384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.337384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.447159 (E_RNA) where: Base-Base interactions energy: -263.719 where: short stacking energy: -116.909 Base-Backbone interact. energy: -0.367 local terms energy: -124.360660 where: bonds (distance) C4'-P energy: -25.731 bonds (distance) P-C4' energy: -24.795 flat angles C4'-P-C4' energy: -23.940 flat angles P-C4'-P energy: -12.854 tors. eta vs tors. theta energy: -37.041 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: 7 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -289.926812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.926812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.982818 (E_RNA) where: Base-Base interactions energy: -189.374 where: short stacking energy: -76.026 Base-Backbone interact. energy: -0.454 local terms energy: -100.154851 where: bonds (distance) C4'-P energy: -23.765 bonds (distance) P-C4' energy: -23.506 flat angles C4'-P-C4' energy: -21.808 flat angles P-C4'-P energy: -13.461 tors. eta vs tors. theta energy: -17.615 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: 5 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -344.837457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.837457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.921027 (E_RNA) where: Base-Base interactions energy: -233.219 where: short stacking energy: -111.665 Base-Backbone interact. energy: -0.461 local terms energy: -111.240744 where: bonds (distance) C4'-P energy: -18.788 bonds (distance) P-C4' energy: -19.370 flat angles C4'-P-C4' energy: -26.350 flat angles P-C4'-P energy: -17.396 tors. eta vs tors. theta energy: -29.337 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: 8 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -324.883589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.883589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.960236 (E_RNA) where: Base-Base interactions energy: -222.809 where: short stacking energy: -92.912 Base-Backbone interact. energy: 0.136 local terms energy: -102.287337 where: bonds (distance) C4'-P energy: -20.091 bonds (distance) P-C4' energy: -31.930 flat angles C4'-P-C4' energy: -24.456 flat angles P-C4'-P energy: -11.165 tors. eta vs tors. theta energy: -14.646 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: 4 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -485.353190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.353190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.419034 (E_RNA) where: Base-Base interactions energy: -327.944 where: short stacking energy: -150.222 Base-Backbone interact. energy: -0.245 local terms energy: -157.230115 where: bonds (distance) C4'-P energy: -29.127 bonds (distance) P-C4' energy: -28.834 flat angles C4'-P-C4' energy: -34.651 flat angles P-C4'-P energy: -20.940 tors. eta vs tors. theta energy: -43.677 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -479.576307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.576307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.601029 (E_RNA) where: Base-Base interactions energy: -330.008 where: short stacking energy: -149.596 Base-Backbone interact. energy: -1.408 local terms energy: -148.184870 where: bonds (distance) C4'-P energy: -23.033 bonds (distance) P-C4' energy: -25.561 flat angles C4'-P-C4' energy: -30.994 flat angles P-C4'-P energy: -25.632 tors. eta vs tors. theta energy: -42.964 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: 303 Temperature: 1.000000 Total energy: -476.396191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.396191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.493253 (E_RNA) where: Base-Base interactions energy: -324.217 where: short stacking energy: -150.449 Base-Backbone interact. energy: -0.365 local terms energy: -151.910835 where: bonds (distance) C4'-P energy: -30.187 bonds (distance) P-C4' energy: -18.931 flat angles C4'-P-C4' energy: -35.108 flat angles P-C4'-P energy: -22.997 tors. eta vs tors. theta energy: -44.688 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: 10 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -454.684270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.684270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.684270 (E_RNA) where: Base-Base interactions energy: -311.008 where: short stacking energy: -136.672 Base-Backbone interact. energy: -0.328 local terms energy: -143.348819 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -26.963 flat angles C4'-P-C4' energy: -29.562 flat angles P-C4'-P energy: -26.178 tors. eta vs tors. theta energy: -37.119 Dist. restrs. and SS energy: 0.000 (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: 303 Temperature: 1.100000 Total energy: -421.215522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.215522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.226715 (E_RNA) where: Base-Base interactions energy: -281.763 where: short stacking energy: -127.622 Base-Backbone interact. energy: -0.305 local terms energy: -139.159528 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -30.018 flat angles C4'-P-C4' energy: -28.933 flat angles P-C4'-P energy: -19.900 tors. eta vs tors. theta energy: -36.699 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: 6 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -393.292750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.292750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.561116 (E_RNA) where: Base-Base interactions energy: -265.372 where: short stacking energy: -134.695 Base-Backbone interact. energy: -0.291 local terms energy: -128.897274 where: bonds (distance) C4'-P energy: -22.060 bonds (distance) P-C4' energy: -22.486 flat angles C4'-P-C4' energy: -30.261 flat angles P-C4'-P energy: -16.461 tors. eta vs tors. theta energy: -37.628 Dist. restrs. and SS energy: 1.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -434.750910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.750910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.750910 (E_RNA) where: Base-Base interactions energy: -297.080 where: short stacking energy: -131.887 Base-Backbone interact. energy: -0.139 local terms energy: -137.531994 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -31.324 flat angles C4'-P-C4' energy: -29.686 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: -34.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -337.057160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.057160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.083780 (E_RNA) where: Base-Base interactions energy: -231.357 where: short stacking energy: -108.056 Base-Backbone interact. energy: -0.122 local terms energy: -105.604416 where: bonds (distance) C4'-P energy: -17.872 bonds (distance) P-C4' energy: -22.996 flat angles C4'-P-C4' energy: -28.695 flat angles P-C4'-P energy: -15.649 tors. eta vs tors. theta energy: -20.391 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -298.304699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.304699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.563473 (E_RNA) where: Base-Base interactions energy: -208.635 where: short stacking energy: -93.325 Base-Backbone interact. energy: -0.634 local terms energy: -89.294090 where: bonds (distance) C4'-P energy: -22.193 bonds (distance) P-C4' energy: -17.102 flat angles C4'-P-C4' energy: -24.423 flat angles P-C4'-P energy: -6.798 tors. eta vs tors. theta energy: -18.778 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: 10, replica: 8 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -309.111806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.111806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.269514 (E_RNA) where: Base-Base interactions energy: -192.569 where: short stacking energy: -86.791 Base-Backbone interact. energy: -0.174 local terms energy: -116.526785 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -19.863 flat angles C4'-P-C4' energy: -29.702 flat angles P-C4'-P energy: -19.603 tors. eta vs tors. theta energy: -21.541 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: 2 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -487.102879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.102879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.135566 (E_RNA) where: Base-Base interactions energy: -335.049 where: short stacking energy: -154.742 Base-Backbone interact. energy: -0.609 local terms energy: -151.477550 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -27.976 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -19.726 tors. eta vs tors. theta energy: -46.132 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: 4 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -485.280884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.280884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.387296 (E_RNA) where: Base-Base interactions energy: -328.332 where: short stacking energy: -151.331 Base-Backbone interact. energy: -0.002 local terms energy: -157.053924 where: bonds (distance) C4'-P energy: -27.785 bonds (distance) P-C4' energy: -27.158 flat angles C4'-P-C4' energy: -32.616 flat angles P-C4'-P energy: -24.534 tors. eta vs tors. theta energy: -44.960 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -479.951201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.951201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.973874 (E_RNA) where: Base-Base interactions energy: -327.238 where: short stacking energy: -149.236 Base-Backbone interact. energy: -0.002 local terms energy: -152.734462 where: bonds (distance) C4'-P energy: -27.636 bonds (distance) P-C4' energy: -28.457 flat angles C4'-P-C4' energy: -29.208 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -46.389 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -464.206732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.206732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.255647 (E_RNA) where: Base-Base interactions energy: -318.355 where: short stacking energy: -147.613 Base-Backbone interact. energy: -0.682 local terms energy: -145.218550 where: bonds (distance) C4'-P energy: -26.457 bonds (distance) P-C4' energy: -27.800 flat angles C4'-P-C4' energy: -26.691 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -41.746 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: 5, replica: 1 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -404.980203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.980203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.985874 (E_RNA) where: Base-Base interactions energy: -274.636 where: short stacking energy: -129.524 Base-Backbone interact. energy: -0.544 local terms energy: -129.806126 where: bonds (distance) C4'-P energy: -27.616 bonds (distance) P-C4' energy: -24.482 flat angles C4'-P-C4' energy: -27.074 flat angles P-C4'-P energy: -16.385 tors. eta vs tors. theta energy: -34.249 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -388.709087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.709087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.996185 (E_RNA) where: Base-Base interactions energy: -266.614 where: short stacking energy: -125.613 Base-Backbone interact. energy: -0.168 local terms energy: -122.214703 where: bonds (distance) C4'-P energy: -19.906 bonds (distance) P-C4' energy: -26.981 flat angles C4'-P-C4' energy: -25.106 flat angles P-C4'-P energy: -12.350 tors. eta vs tors. theta energy: -37.871 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -392.611759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.611759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.786934 (E_RNA) where: Base-Base interactions energy: -265.710 where: short stacking energy: -123.482 Base-Backbone interact. energy: -0.008 local terms energy: -127.069047 where: bonds (distance) C4'-P energy: -24.097 bonds (distance) P-C4' energy: -26.143 flat angles C4'-P-C4' energy: -27.577 flat angles P-C4'-P energy: -12.847 tors. eta vs tors. theta energy: -36.405 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: 304 Temperature: 1.250000 Total energy: -330.025230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.025230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.545098 (E_RNA) where: Base-Base interactions energy: -209.181 where: short stacking energy: -101.527 Base-Backbone interact. energy: -0.085 local terms energy: -121.279427 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -29.842 flat angles C4'-P-C4' energy: -24.653 flat angles P-C4'-P energy: -16.186 tors. eta vs tors. theta energy: -26.861 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -321.712854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.712854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.720421 (E_RNA) where: Base-Base interactions energy: -205.897 where: short stacking energy: -94.350 Base-Backbone interact. energy: -0.053 local terms energy: -115.769599 where: bonds (distance) C4'-P energy: -25.247 bonds (distance) P-C4' energy: -26.027 flat angles C4'-P-C4' energy: -25.317 flat angles P-C4'-P energy: -16.628 tors. eta vs tors. theta energy: -22.550 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -281.664478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.664478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.780908 (E_RNA) where: Base-Base interactions energy: -181.172 where: short stacking energy: -81.995 Base-Backbone interact. energy: -0.310 local terms energy: -100.298854 where: bonds (distance) C4'-P energy: -20.447 bonds (distance) P-C4' energy: -24.886 flat angles C4'-P-C4' energy: -23.151 flat angles P-C4'-P energy: -16.972 tors. eta vs tors. theta energy: -14.843 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: 2 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -487.767064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.767064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.880117 (E_RNA) where: Base-Base interactions energy: -339.624 where: short stacking energy: -159.186 Base-Backbone interact. energy: -0.176 local terms energy: -148.080737 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -25.608 flat angles C4'-P-C4' energy: -31.366 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -46.812 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: 305 Temperature: 0.950000 Total energy: -486.759895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.759895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.817043 (E_RNA) where: Base-Base interactions energy: -332.845 where: short stacking energy: -153.559 Base-Backbone interact. energy: -0.228 local terms energy: -153.743894 where: bonds (distance) C4'-P energy: -28.706 bonds (distance) P-C4' energy: -27.455 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -44.879 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -482.179540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.179540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.270449 (E_RNA) where: Base-Base interactions energy: -329.631 where: short stacking energy: -155.921 Base-Backbone interact. energy: -0.111 local terms energy: -152.528140 where: bonds (distance) C4'-P energy: -26.799 bonds (distance) P-C4' energy: -30.868 flat angles C4'-P-C4' energy: -31.723 flat angles P-C4'-P energy: -17.544 tors. eta vs tors. theta energy: -45.594 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -469.556832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.556832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.658862 (E_RNA) where: Base-Base interactions energy: -327.352 where: short stacking energy: -142.049 Base-Backbone interact. energy: -0.098 local terms energy: -142.209154 where: bonds (distance) C4'-P energy: -27.636 bonds (distance) P-C4' energy: -22.539 flat angles C4'-P-C4' energy: -26.494 flat angles P-C4'-P energy: -25.158 tors. eta vs tors. theta energy: -40.382 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: 1 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -433.033881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.033881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.033881 (E_RNA) where: Base-Base interactions energy: -287.951 where: short stacking energy: -131.062 Base-Backbone interact. energy: -0.418 local terms energy: -144.665089 where: bonds (distance) C4'-P energy: -29.036 bonds (distance) P-C4' energy: -27.577 flat angles C4'-P-C4' energy: -30.270 flat angles P-C4'-P energy: -22.831 tors. eta vs tors. theta energy: -34.951 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -416.745164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.745164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.914157 (E_RNA) where: Base-Base interactions energy: -275.619 where: short stacking energy: -124.517 Base-Backbone interact. energy: -0.649 local terms energy: -140.646517 where: bonds (distance) C4'-P energy: -21.670 bonds (distance) P-C4' energy: -29.605 flat angles C4'-P-C4' energy: -32.386 flat angles P-C4'-P energy: -19.705 tors. eta vs tors. theta energy: -37.280 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -355.023546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.023546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.037562 (E_RNA) where: Base-Base interactions energy: -244.462 where: short stacking energy: -113.666 Base-Backbone interact. energy: -0.738 local terms energy: -109.838238 where: bonds (distance) C4'-P energy: -19.321 bonds (distance) P-C4' energy: -28.549 flat angles C4'-P-C4' energy: -24.455 flat angles P-C4'-P energy: -15.139 tors. eta vs tors. theta energy: -22.374 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: 305 Temperature: 1.250000 Total energy: -310.006529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.006529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.089827 (E_RNA) where: Base-Base interactions energy: -199.559 where: short stacking energy: -96.103 Base-Backbone interact. energy: -0.192 local terms energy: -110.339073 where: bonds (distance) C4'-P energy: -27.438 bonds (distance) P-C4' energy: -18.098 flat angles C4'-P-C4' energy: -28.011 flat angles P-C4'-P energy: -13.069 tors. eta vs tors. theta energy: -23.723 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -318.324690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.324690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.412320 (E_RNA) where: Base-Base interactions energy: -209.988 where: short stacking energy: -83.569 Base-Backbone interact. energy: -1.202 local terms energy: -107.222270 where: bonds (distance) C4'-P energy: -20.728 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -25.358 flat angles P-C4'-P energy: -17.784 tors. eta vs tors. theta energy: -17.563 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -316.221851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.221851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.221851 (E_RNA) where: Base-Base interactions energy: -210.711 where: short stacking energy: -92.667 Base-Backbone interact. energy: -0.274 local terms energy: -105.236126 where: bonds (distance) C4'-P energy: -17.745 bonds (distance) P-C4' energy: -29.441 flat angles C4'-P-C4' energy: -23.889 flat angles P-C4'-P energy: -15.858 tors. eta vs tors. theta energy: -18.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -491.212307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.212307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.231471 (E_RNA) where: Base-Base interactions energy: -333.423 where: short stacking energy: -155.340 Base-Backbone interact. energy: -0.002 local terms energy: -157.807227 where: bonds (distance) C4'-P energy: -28.911 bonds (distance) P-C4' energy: -29.093 flat angles C4'-P-C4' energy: -30.382 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: -47.360 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: 306 Temperature: 0.950000 Total energy: -478.831230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.831230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.045092 (E_RNA) where: Base-Base interactions energy: -328.047 where: short stacking energy: -152.607 Base-Backbone interact. energy: -0.188 local terms energy: -150.810307 where: bonds (distance) C4'-P energy: -26.386 bonds (distance) P-C4' energy: -27.754 flat angles C4'-P-C4' energy: -30.122 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -45.741 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -483.087389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.087389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.170751 (E_RNA) where: Base-Base interactions energy: -336.329 where: short stacking energy: -155.879 Base-Backbone interact. energy: -0.302 local terms energy: -146.539462 where: bonds (distance) C4'-P energy: -26.511 bonds (distance) P-C4' energy: -20.086 flat angles C4'-P-C4' energy: -28.914 flat angles P-C4'-P energy: -25.069 tors. eta vs tors. theta energy: -45.960 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -467.705085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.705085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.705085 (E_RNA) where: Base-Base interactions energy: -323.179 where: short stacking energy: -149.355 Base-Backbone interact. energy: -0.377 local terms energy: -144.148161 where: bonds (distance) C4'-P energy: -22.461 bonds (distance) P-C4' energy: -26.742 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: -38.458 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: 5, replica: 1 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -425.753943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.753943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.071953 (E_RNA) where: Base-Base interactions energy: -287.065 where: short stacking energy: -139.796 Base-Backbone interact. energy: -0.007 local terms energy: -138.999779 where: bonds (distance) C4'-P energy: -29.328 bonds (distance) P-C4' energy: -22.872 flat angles C4'-P-C4' energy: -30.005 flat angles P-C4'-P energy: -16.204 tors. eta vs tors. theta energy: -40.591 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -431.603811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.603811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.651225 (E_RNA) where: Base-Base interactions energy: -296.087 where: short stacking energy: -132.692 Base-Backbone interact. energy: -0.509 local terms energy: -135.055549 where: bonds (distance) C4'-P energy: -20.918 bonds (distance) P-C4' energy: -25.852 flat angles C4'-P-C4' energy: -28.560 flat angles P-C4'-P energy: -21.989 tors. eta vs tors. theta energy: -37.738 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: 9 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -359.066976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.066976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.103125 (E_RNA) where: Base-Base interactions energy: -240.341 where: short stacking energy: -113.512 Base-Backbone interact. energy: -0.355 local terms energy: -118.406272 where: bonds (distance) C4'-P energy: -26.862 bonds (distance) P-C4' energy: -18.669 flat angles C4'-P-C4' energy: -30.587 flat angles P-C4'-P energy: -11.670 tors. eta vs tors. theta energy: -30.617 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -343.194436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.194436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.229961 (E_RNA) where: Base-Base interactions energy: -238.570 where: short stacking energy: -108.615 Base-Backbone interact. energy: -0.501 local terms energy: -104.158856 where: bonds (distance) C4'-P energy: -24.100 bonds (distance) P-C4' energy: -17.059 flat angles C4'-P-C4' energy: -24.839 flat angles P-C4'-P energy: -15.311 tors. eta vs tors. theta energy: -22.850 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -326.452843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.452843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.672048 (E_RNA) where: Base-Base interactions energy: -216.480 where: short stacking energy: -90.949 Base-Backbone interact. energy: -0.557 local terms energy: -109.635600 where: bonds (distance) C4'-P energy: -18.839 bonds (distance) P-C4' energy: -26.265 flat angles C4'-P-C4' energy: -24.981 flat angles P-C4'-P energy: -20.056 tors. eta vs tors. theta energy: -19.495 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: 7 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -319.871071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.871071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.120549 (E_RNA) where: Base-Base interactions energy: -219.124 where: short stacking energy: -109.312 Base-Backbone interact. energy: -0.268 local terms energy: -100.728878 where: bonds (distance) C4'-P energy: -17.627 bonds (distance) P-C4' energy: -23.569 flat angles C4'-P-C4' energy: -25.105 flat angles P-C4'-P energy: -14.949 tors. eta vs tors. theta energy: -19.479 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: 2 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -485.147405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.147405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.198375 (E_RNA) where: Base-Base interactions energy: -333.303 where: short stacking energy: -151.961 Base-Backbone interact. energy: -0.004 local terms energy: -151.891486 where: bonds (distance) C4'-P energy: -23.368 bonds (distance) P-C4' energy: -31.149 flat angles C4'-P-C4' energy: -32.125 flat angles P-C4'-P energy: -20.210 tors. eta vs tors. theta energy: -45.039 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: 307 Temperature: 0.950000 Total energy: -493.783473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.783473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.804434 (E_RNA) where: Base-Base interactions energy: -333.332 where: short stacking energy: -148.540 Base-Backbone interact. energy: -0.249 local terms energy: -160.223021 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -31.060 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -24.791 tors. eta vs tors. theta energy: -47.041 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: 307 Temperature: 1.000000 Total energy: -480.502425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.502425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.600796 (E_RNA) where: Base-Base interactions energy: -330.756 where: short stacking energy: -149.047 Base-Backbone interact. energy: -0.575 local terms energy: -149.269330 where: bonds (distance) C4'-P energy: -24.021 bonds (distance) P-C4' energy: -30.330 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -19.068 tors. eta vs tors. theta energy: -44.488 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: 10 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -459.561559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.561559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.586394 (E_RNA) where: Base-Base interactions energy: -322.691 where: short stacking energy: -152.943 Base-Backbone interact. energy: -0.618 local terms energy: -136.277783 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -25.700 flat angles C4'-P-C4' energy: -24.064 flat angles P-C4'-P energy: -18.853 tors. eta vs tors. theta energy: -44.225 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -415.810062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.810062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.837525 (E_RNA) where: Base-Base interactions energy: -286.421 where: short stacking energy: -125.155 Base-Backbone interact. energy: 0.076 local terms energy: -129.492861 where: bonds (distance) C4'-P energy: -24.720 bonds (distance) P-C4' energy: -21.151 flat angles C4'-P-C4' energy: -28.039 flat angles P-C4'-P energy: -19.143 tors. eta vs tors. theta energy: -36.439 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: 307 Temperature: 1.150000 Total energy: -444.815858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.815858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.110295 (E_RNA) where: Base-Base interactions energy: -302.764 where: short stacking energy: -138.997 Base-Backbone interact. energy: -0.175 local terms energy: -142.172006 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -22.912 flat angles C4'-P-C4' energy: -24.377 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -45.048 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: 7, replica: 9 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -348.287273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.287273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.473884 (E_RNA) where: Base-Base interactions energy: -222.779 where: short stacking energy: -102.768 Base-Backbone interact. energy: -1.133 local terms energy: -124.562226 where: bonds (distance) C4'-P energy: -29.408 bonds (distance) P-C4' energy: -26.485 flat angles C4'-P-C4' energy: -25.560 flat angles P-C4'-P energy: -20.303 tors. eta vs tors. theta energy: -22.805 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -292.343663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.343663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.430337 (E_RNA) where: Base-Base interactions energy: -195.928 where: short stacking energy: -88.477 Base-Backbone interact. energy: 0.425 local terms energy: -96.927012 where: bonds (distance) C4'-P energy: -20.805 bonds (distance) P-C4' energy: -27.326 flat angles C4'-P-C4' energy: -16.375 flat angles P-C4'-P energy: -14.910 tors. eta vs tors. theta energy: -17.511 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: 8 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -292.192388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.192388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.444151 (E_RNA) where: Base-Base interactions energy: -196.903 where: short stacking energy: -82.671 Base-Backbone interact. energy: -0.375 local terms energy: -95.167020 where: bonds (distance) C4'-P energy: -17.880 bonds (distance) P-C4' energy: -27.055 flat angles C4'-P-C4' energy: -16.030 flat angles P-C4'-P energy: -17.357 tors. eta vs tors. theta energy: -16.845 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: 7 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -321.949855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.949855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.315411 (E_RNA) where: Base-Base interactions energy: -217.386 where: short stacking energy: -105.282 Base-Backbone interact. energy: -0.981 local terms energy: -103.947764 where: bonds (distance) C4'-P energy: -23.959 bonds (distance) P-C4' energy: -23.325 flat angles C4'-P-C4' energy: -21.866 flat angles P-C4'-P energy: -7.983 tors. eta vs tors. theta energy: -26.816 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: 1, replica: 4 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -491.585269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.585269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.662871 (E_RNA) where: Base-Base interactions energy: -336.359 where: short stacking energy: -153.017 Base-Backbone interact. energy: -0.635 local terms energy: -154.668944 where: bonds (distance) C4'-P energy: -29.806 bonds (distance) P-C4' energy: -27.330 flat angles C4'-P-C4' energy: -32.746 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -42.042 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -480.887315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.887315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.957583 (E_RNA) where: Base-Base interactions energy: -324.121 where: short stacking energy: -149.515 Base-Backbone interact. energy: -0.483 local terms energy: -156.352960 where: bonds (distance) C4'-P energy: -26.014 bonds (distance) P-C4' energy: -27.894 flat angles C4'-P-C4' energy: -32.961 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -46.909 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: 3 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -465.011964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.011964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.011964 (E_RNA) where: Base-Base interactions energy: -319.299 where: short stacking energy: -143.757 Base-Backbone interact. energy: -0.680 local terms energy: -145.033634 where: bonds (distance) C4'-P energy: -22.974 bonds (distance) P-C4' energy: -25.286 flat angles C4'-P-C4' energy: -30.599 flat angles P-C4'-P energy: -24.678 tors. eta vs tors. theta energy: -41.497 Dist. restrs. and SS energy: 0.000 (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: 308 Temperature: 1.050000 Total energy: -463.456128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.456128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.532144 (E_RNA) where: Base-Base interactions energy: -322.551 where: short stacking energy: -144.317 Base-Backbone interact. energy: -0.367 local terms energy: -140.613781 where: bonds (distance) C4'-P energy: -18.727 bonds (distance) P-C4' energy: -26.288 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -20.121 tors. eta vs tors. theta energy: -44.796 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -455.443688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.443688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.459447 (E_RNA) where: Base-Base interactions energy: -329.951 where: short stacking energy: -152.390 Base-Backbone interact. energy: -0.094 local terms energy: -125.413860 where: bonds (distance) C4'-P energy: -16.633 bonds (distance) P-C4' energy: -17.029 flat angles C4'-P-C4' energy: -27.918 flat angles P-C4'-P energy: -18.577 tors. eta vs tors. theta energy: -45.257 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: 1 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -412.469221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.469221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.574652 (E_RNA) where: Base-Base interactions energy: -285.647 where: short stacking energy: -128.927 Base-Backbone interact. energy: -0.282 local terms energy: -126.645110 where: bonds (distance) C4'-P energy: -25.064 bonds (distance) P-C4' energy: -16.622 flat angles C4'-P-C4' energy: -29.786 flat angles P-C4'-P energy: -18.529 tors. eta vs tors. theta energy: -36.644 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -299.064907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.064907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.120862 (E_RNA) where: Base-Base interactions energy: -200.256 where: short stacking energy: -86.931 Base-Backbone interact. energy: -0.366 local terms energy: -98.499028 where: bonds (distance) C4'-P energy: -14.090 bonds (distance) P-C4' energy: -17.364 flat angles C4'-P-C4' energy: -28.676 flat angles P-C4'-P energy: -19.014 tors. eta vs tors. theta energy: -19.355 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -340.436439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.436439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.488162 (E_RNA) where: Base-Base interactions energy: -219.337 where: short stacking energy: -106.376 Base-Backbone interact. energy: -0.130 local terms energy: -121.020783 where: bonds (distance) C4'-P energy: -22.003 bonds (distance) P-C4' energy: -25.956 flat angles C4'-P-C4' energy: -27.095 flat angles P-C4'-P energy: -19.314 tors. eta vs tors. theta energy: -26.652 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -327.028909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.028909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.081004 (E_RNA) where: Base-Base interactions energy: -213.389 where: short stacking energy: -92.177 Base-Backbone interact. energy: 1.838 local terms energy: -115.529870 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -27.292 flat angles C4'-P-C4' energy: -21.132 flat angles P-C4'-P energy: -16.232 tors. eta vs tors. theta energy: -26.071 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -290.880445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.880445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.984466 (E_RNA) where: Base-Base interactions energy: -174.054 where: short stacking energy: -80.835 Base-Backbone interact. energy: 0.819 local terms energy: -117.749469 where: bonds (distance) C4'-P energy: -20.985 bonds (distance) P-C4' energy: -28.272 flat angles C4'-P-C4' energy: -28.921 flat angles P-C4'-P energy: -17.916 tors. eta vs tors. theta energy: -21.655 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -496.363932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.363932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.379337 (E_RNA) where: Base-Base interactions energy: -346.096 where: short stacking energy: -163.290 Base-Backbone interact. energy: -0.242 local terms energy: -150.041267 where: bonds (distance) C4'-P energy: -20.905 bonds (distance) P-C4' energy: -27.148 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -21.760 tors. eta vs tors. theta energy: -48.459 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: 3 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -487.966413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.966413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.996753 (E_RNA) where: Base-Base interactions energy: -335.962 where: short stacking energy: -151.429 Base-Backbone interact. energy: -0.424 local terms energy: -151.610318 where: bonds (distance) C4'-P energy: -30.306 bonds (distance) P-C4' energy: -28.466 flat angles C4'-P-C4' energy: -26.889 flat angles P-C4'-P energy: -19.618 tors. eta vs tors. theta energy: -46.332 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -475.243616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.243616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.252685 (E_RNA) where: Base-Base interactions energy: -326.775 where: short stacking energy: -144.976 Base-Backbone interact. energy: -0.004 local terms energy: -148.474248 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -29.180 flat angles C4'-P-C4' energy: -30.028 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -43.209 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -468.309004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.309004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.412612 (E_RNA) where: Base-Base interactions energy: -319.097 where: short stacking energy: -148.935 Base-Backbone interact. energy: -0.002 local terms energy: -149.313624 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -26.841 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -20.216 tors. eta vs tors. theta energy: -45.985 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: 6 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -460.344544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.344544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.419611 (E_RNA) where: Base-Base interactions energy: -313.324 where: short stacking energy: -146.743 Base-Backbone interact. energy: -2.247 local terms energy: -144.848880 where: bonds (distance) C4'-P energy: -24.979 bonds (distance) P-C4' energy: -25.691 flat angles C4'-P-C4' energy: -26.386 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: -44.325 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -416.830230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.830230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.834248 (E_RNA) where: Base-Base interactions energy: -283.438 where: short stacking energy: -128.662 Base-Backbone interact. energy: 0.366 local terms energy: -133.762118 where: bonds (distance) C4'-P energy: -19.962 bonds (distance) P-C4' energy: -30.219 flat angles C4'-P-C4' energy: -26.178 flat angles P-C4'-P energy: -18.208 tors. eta vs tors. theta energy: -39.195 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: 309 Temperature: 1.200000 Total energy: -325.936185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.936185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.970713 (E_RNA) where: Base-Base interactions energy: -214.445 where: short stacking energy: -97.490 Base-Backbone interact. energy: -0.017 local terms energy: -111.508667 where: bonds (distance) C4'-P energy: -21.332 bonds (distance) P-C4' energy: -19.019 flat angles C4'-P-C4' energy: -27.154 flat angles P-C4'-P energy: -18.711 tors. eta vs tors. theta energy: -25.293 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -300.901094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.901094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.989229 (E_RNA) where: Base-Base interactions energy: -201.973 where: short stacking energy: -94.789 Base-Backbone interact. energy: 0.915 local terms energy: -99.931040 where: bonds (distance) C4'-P energy: -22.055 bonds (distance) P-C4' energy: -17.216 flat angles C4'-P-C4' energy: -28.335 flat angles P-C4'-P energy: -18.102 tors. eta vs tors. theta energy: -14.224 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -335.744416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.744416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.767074 (E_RNA) where: Base-Base interactions energy: -220.814 where: short stacking energy: -92.941 Base-Backbone interact. energy: -0.058 local terms energy: -114.894749 where: bonds (distance) C4'-P energy: -21.455 bonds (distance) P-C4' energy: -25.294 flat angles C4'-P-C4' energy: -23.627 flat angles P-C4'-P energy: -22.647 tors. eta vs tors. theta energy: -21.871 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: 8 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -285.891007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.891007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.026655 (E_RNA) where: Base-Base interactions energy: -186.502 where: short stacking energy: -86.567 Base-Backbone interact. energy: -0.784 local terms energy: -98.740176 where: bonds (distance) C4'-P energy: -18.617 bonds (distance) P-C4' energy: -18.441 flat angles C4'-P-C4' energy: -24.577 flat angles P-C4'-P energy: -13.652 tors. eta vs tors. theta energy: -23.453 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -479.083124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.083124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.119485 (E_RNA) where: Base-Base interactions energy: -328.374 where: short stacking energy: -149.578 Base-Backbone interact. energy: -0.022 local terms energy: -150.723326 where: bonds (distance) C4'-P energy: -28.355 bonds (distance) P-C4' energy: -29.116 flat angles C4'-P-C4' energy: -28.841 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -41.532 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: 4 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -488.937996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.937996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.988770 (E_RNA) where: Base-Base interactions energy: -333.668 where: short stacking energy: -147.874 Base-Backbone interact. energy: -0.002 local terms energy: -155.318847 where: bonds (distance) C4'-P energy: -29.950 bonds (distance) P-C4' energy: -27.643 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -24.844 tors. eta vs tors. theta energy: -40.784 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -468.547286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.547286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.593540 (E_RNA) where: Base-Base interactions energy: -324.313 where: short stacking energy: -140.243 Base-Backbone interact. energy: -0.316 local terms energy: -143.964437 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -21.272 flat angles C4'-P-C4' energy: -30.787 flat angles P-C4'-P energy: -23.155 tors. eta vs tors. theta energy: -42.445 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -463.021093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.021093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.022708 (E_RNA) where: Base-Base interactions energy: -316.608 where: short stacking energy: -141.351 Base-Backbone interact. energy: -0.005 local terms energy: -146.409070 where: bonds (distance) C4'-P energy: -26.990 bonds (distance) P-C4' energy: -21.152 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -45.513 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -449.128422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.128422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.161364 (E_RNA) where: Base-Base interactions energy: -304.088 where: short stacking energy: -139.974 Base-Backbone interact. energy: -0.064 local terms energy: -145.008976 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -28.218 flat angles C4'-P-C4' energy: -26.850 flat angles P-C4'-P energy: -21.161 tors. eta vs tors. theta energy: -45.267 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: 1 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -432.106201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.106201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.226288 (E_RNA) where: Base-Base interactions energy: -295.311 where: short stacking energy: -129.150 Base-Backbone interact. energy: -0.192 local terms energy: -136.723092 where: bonds (distance) C4'-P energy: -25.094 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -28.474 flat angles P-C4'-P energy: -21.315 tors. eta vs tors. theta energy: -34.748 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -370.682073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.682073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.718940 (E_RNA) where: Base-Base interactions energy: -252.731 where: short stacking energy: -119.448 Base-Backbone interact. energy: -0.105 local terms energy: -117.882585 where: bonds (distance) C4'-P energy: -16.804 bonds (distance) P-C4' energy: -23.495 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -16.946 tors. eta vs tors. theta energy: -28.988 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -301.946139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.946139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.018881 (E_RNA) where: Base-Base interactions energy: -190.964 where: short stacking energy: -84.151 Base-Backbone interact. energy: -0.517 local terms energy: -110.537767 where: bonds (distance) C4'-P energy: -27.950 bonds (distance) P-C4' energy: -23.871 flat angles C4'-P-C4' energy: -23.550 flat angles P-C4'-P energy: -14.670 tors. eta vs tors. theta energy: -20.497 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: 8 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -285.227865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.227865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.330421 (E_RNA) where: Base-Base interactions energy: -178.405 where: short stacking energy: -77.876 Base-Backbone interact. energy: -0.997 local terms energy: -105.928162 where: bonds (distance) C4'-P energy: -26.182 bonds (distance) P-C4' energy: -22.385 flat angles C4'-P-C4' energy: -23.466 flat angles P-C4'-P energy: -18.553 tors. eta vs tors. theta energy: -15.343 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -277.107111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.107111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.288092 (E_RNA) where: Base-Base interactions energy: -184.333 where: short stacking energy: -77.331 Base-Backbone interact. energy: -0.261 local terms energy: -92.693338 where: bonds (distance) C4'-P energy: -19.056 bonds (distance) P-C4' energy: -25.838 flat angles C4'-P-C4' energy: -24.495 flat angles P-C4'-P energy: -10.742 tors. eta vs tors. theta energy: -12.562 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: 3 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -483.093476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.093476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.110053 (E_RNA) where: Base-Base interactions energy: -329.891 where: short stacking energy: -149.774 Base-Backbone interact. energy: -1.081 local terms energy: -152.138125 where: bonds (distance) C4'-P energy: -25.662 bonds (distance) P-C4' energy: -27.364 flat angles C4'-P-C4' energy: -31.890 flat angles P-C4'-P energy: -25.108 tors. eta vs tors. theta energy: -42.114 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: 4 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -481.471508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.471508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.617224 (E_RNA) where: Base-Base interactions energy: -333.867 where: short stacking energy: -150.641 Base-Backbone interact. energy: -0.067 local terms energy: -147.683008 where: bonds (distance) C4'-P energy: -27.016 bonds (distance) P-C4' energy: -26.218 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -20.233 tors. eta vs tors. theta energy: -44.754 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: 2 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -477.614683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.614683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.746989 (E_RNA) where: Base-Base interactions energy: -326.433 where: short stacking energy: -145.836 Base-Backbone interact. energy: -0.069 local terms energy: -151.245317 where: bonds (distance) C4'-P energy: -29.282 bonds (distance) P-C4' energy: -28.428 flat angles C4'-P-C4' energy: -32.742 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -37.078 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: 6 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -466.435665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.435665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.550017 (E_RNA) where: Base-Base interactions energy: -323.982 where: short stacking energy: -142.525 Base-Backbone interact. energy: -0.226 local terms energy: -142.341710 where: bonds (distance) C4'-P energy: -21.079 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -27.812 flat angles P-C4'-P energy: -26.190 tors. eta vs tors. theta energy: -43.154 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -456.323618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.323618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.323618 (E_RNA) where: Base-Base interactions energy: -307.890 where: short stacking energy: -135.470 Base-Backbone interact. energy: -0.099 local terms energy: -148.335099 where: bonds (distance) C4'-P energy: -29.222 bonds (distance) P-C4' energy: -22.514 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -23.304 tors. eta vs tors. theta energy: -41.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -436.495077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.495077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.574756 (E_RNA) where: Base-Base interactions energy: -297.706 where: short stacking energy: -133.605 Base-Backbone interact. energy: -0.358 local terms energy: -138.510051 where: bonds (distance) C4'-P energy: -26.617 bonds (distance) P-C4' energy: -28.089 flat angles C4'-P-C4' energy: -28.388 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -34.566 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -357.238710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.238710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.441314 (E_RNA) where: Base-Base interactions energy: -232.456 where: short stacking energy: -116.323 Base-Backbone interact. energy: -0.665 local terms energy: -124.320262 where: bonds (distance) C4'-P energy: -19.915 bonds (distance) P-C4' energy: -28.385 flat angles C4'-P-C4' energy: -27.581 flat angles P-C4'-P energy: -19.024 tors. eta vs tors. theta energy: -29.414 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: 8 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -304.950524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.950524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.172840 (E_RNA) where: Base-Base interactions energy: -182.794 where: short stacking energy: -88.388 Base-Backbone interact. energy: 0.807 local terms energy: -123.185467 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -27.894 flat angles C4'-P-C4' energy: -28.502 flat angles P-C4'-P energy: -19.724 tors. eta vs tors. theta energy: -24.570 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -281.176691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.176691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.365635 (E_RNA) where: Base-Base interactions energy: -183.937 where: short stacking energy: -75.853 Base-Backbone interact. energy: -0.816 local terms energy: -96.612357 where: bonds (distance) C4'-P energy: -21.558 bonds (distance) P-C4' energy: -27.416 flat angles C4'-P-C4' energy: -21.565 flat angles P-C4'-P energy: -15.489 tors. eta vs tors. theta energy: -10.584 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: 10, replica: 9 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -279.530657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.530657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.660871 (E_RNA) where: Base-Base interactions energy: -181.396 where: short stacking energy: -64.475 Base-Backbone interact. energy: -1.444 local terms energy: -96.820032 where: bonds (distance) C4'-P energy: -16.467 bonds (distance) P-C4' energy: -28.569 flat angles C4'-P-C4' energy: -19.547 flat angles P-C4'-P energy: -15.850 tors. eta vs tors. theta energy: -16.387 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: 3 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -493.881511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.881511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.894115 (E_RNA) where: Base-Base interactions energy: -339.739 where: short stacking energy: -162.373 Base-Backbone interact. energy: -0.047 local terms energy: -154.108705 where: bonds (distance) C4'-P energy: -29.520 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -33.752 flat angles P-C4'-P energy: -25.476 tors. eta vs tors. theta energy: -44.363 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: 4 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -485.745015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.745015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.753813 (E_RNA) where: Base-Base interactions energy: -323.139 where: short stacking energy: -151.998 Base-Backbone interact. energy: -0.786 local terms energy: -161.829004 where: bonds (distance) C4'-P energy: -29.682 bonds (distance) P-C4' energy: -30.592 flat angles C4'-P-C4' energy: -31.896 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: -47.606 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: 3, replica: 2 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -476.393939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.393939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.411981 (E_RNA) where: Base-Base interactions energy: -330.422 where: short stacking energy: -148.977 Base-Backbone interact. energy: -0.008 local terms energy: -145.982836 where: bonds (distance) C4'-P energy: -21.092 bonds (distance) P-C4' energy: -24.743 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -22.531 tors. eta vs tors. theta energy: -45.356 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -456.274412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.274412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.374496 (E_RNA) where: Base-Base interactions energy: -319.566 where: short stacking energy: -140.561 Base-Backbone interact. energy: 0.218 local terms energy: -137.026557 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -25.368 flat angles C4'-P-C4' energy: -29.477 flat angles P-C4'-P energy: -17.931 tors. eta vs tors. theta energy: -41.031 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: 10 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -445.634444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.634444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.798041 (E_RNA) where: Base-Base interactions energy: -299.511 where: short stacking energy: -138.703 Base-Backbone interact. energy: -0.492 local terms energy: -145.795132 where: bonds (distance) C4'-P energy: -21.674 bonds (distance) P-C4' energy: -27.065 flat angles C4'-P-C4' energy: -32.094 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -45.166 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: 1 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -391.211670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.211670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.246838 (E_RNA) where: Base-Base interactions energy: -274.646 where: short stacking energy: -118.529 Base-Backbone interact. energy: -1.056 local terms energy: -115.544457 where: bonds (distance) C4'-P energy: -14.794 bonds (distance) P-C4' energy: -25.159 flat angles C4'-P-C4' energy: -27.066 flat angles P-C4'-P energy: -14.250 tors. eta vs tors. theta energy: -34.276 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: 8 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -308.688877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.688877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.717270 (E_RNA) where: Base-Base interactions energy: -189.025 where: short stacking energy: -78.960 Base-Backbone interact. energy: -0.239 local terms energy: -119.453286 where: bonds (distance) C4'-P energy: -25.963 bonds (distance) P-C4' energy: -25.878 flat angles C4'-P-C4' energy: -27.133 flat angles P-C4'-P energy: -25.220 tors. eta vs tors. theta energy: -15.260 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: 312 Temperature: 1.250000 Total energy: -323.595832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.595832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.889001 (E_RNA) where: Base-Base interactions energy: -210.453 where: short stacking energy: -100.354 Base-Backbone interact. energy: -0.192 local terms energy: -113.244577 where: bonds (distance) C4'-P energy: -21.649 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -26.871 flat angles P-C4'-P energy: -14.526 tors. eta vs tors. theta energy: -24.823 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: 9 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -277.438793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.438793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.545508 (E_RNA) where: Base-Base interactions energy: -184.696 where: short stacking energy: -89.120 Base-Backbone interact. energy: -0.833 local terms energy: -92.016511 where: bonds (distance) C4'-P energy: -21.729 bonds (distance) P-C4' energy: -15.283 flat angles C4'-P-C4' energy: -19.107 flat angles P-C4'-P energy: -16.761 tors. eta vs tors. theta energy: -19.137 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: 7 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -283.027751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.027751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.097318 (E_RNA) where: Base-Base interactions energy: -172.775 where: short stacking energy: -74.980 Base-Backbone interact. energy: -0.179 local terms energy: -110.142730 where: bonds (distance) C4'-P energy: -22.539 bonds (distance) P-C4' energy: -24.704 flat angles C4'-P-C4' energy: -28.150 flat angles P-C4'-P energy: -16.970 tors. eta vs tors. theta energy: -17.779 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: 313 Temperature: 0.900000 Total energy: -491.870141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.870141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.903724 (E_RNA) where: Base-Base interactions energy: -333.857 where: short stacking energy: -154.960 Base-Backbone interact. energy: -0.581 local terms energy: -157.465093 where: bonds (distance) C4'-P energy: -30.060 bonds (distance) P-C4' energy: -28.632 flat angles C4'-P-C4' energy: -32.908 flat angles P-C4'-P energy: -20.930 tors. eta vs tors. theta energy: -44.935 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: 313 Temperature: 0.950000 Total energy: -482.942912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.942912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.018055 (E_RNA) where: Base-Base interactions energy: -330.771 where: short stacking energy: -148.003 Base-Backbone interact. energy: -0.156 local terms energy: -152.091210 where: bonds (distance) C4'-P energy: -25.749 bonds (distance) P-C4' energy: -28.515 flat angles C4'-P-C4' energy: -33.390 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -43.002 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: 2 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -478.724629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.724629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.747328 (E_RNA) where: Base-Base interactions energy: -329.474 where: short stacking energy: -152.055 Base-Backbone interact. energy: -0.137 local terms energy: -149.136476 where: bonds (distance) C4'-P energy: -27.831 bonds (distance) P-C4' energy: -28.135 flat angles C4'-P-C4' energy: -27.618 flat angles P-C4'-P energy: -19.775 tors. eta vs tors. theta energy: -45.778 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: 10 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -473.567567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.567567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.576443 (E_RNA) where: Base-Base interactions energy: -314.640 where: short stacking energy: -143.405 Base-Backbone interact. energy: -0.766 local terms energy: -158.170382 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -29.579 flat angles C4'-P-C4' energy: -29.406 flat angles P-C4'-P energy: -26.239 tors. eta vs tors. theta energy: -47.051 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -441.523442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.523442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.553169 (E_RNA) where: Base-Base interactions energy: -309.968 where: short stacking energy: -138.981 Base-Backbone interact. energy: -0.080 local terms energy: -131.505025 where: bonds (distance) C4'-P energy: -20.295 bonds (distance) P-C4' energy: -22.673 flat angles C4'-P-C4' energy: -28.611 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -38.026 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: 1 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -418.743086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.743086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.849784 (E_RNA) where: Base-Base interactions energy: -282.482 where: short stacking energy: -133.065 Base-Backbone interact. energy: -0.090 local terms energy: -136.278400 where: bonds (distance) C4'-P energy: -30.624 bonds (distance) P-C4' energy: -29.393 flat angles C4'-P-C4' energy: -25.016 flat angles P-C4'-P energy: -16.456 tors. eta vs tors. theta energy: -34.789 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: 8 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -330.690011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.690011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.762328 (E_RNA) where: Base-Base interactions energy: -217.030 where: short stacking energy: -95.117 Base-Backbone interact. energy: -0.274 local terms energy: -113.458329 where: bonds (distance) C4'-P energy: -26.540 bonds (distance) P-C4' energy: -25.829 flat angles C4'-P-C4' energy: -20.199 flat angles P-C4'-P energy: -14.067 tors. eta vs tors. theta energy: -26.823 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: 9 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -307.362073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.362073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.565199 (E_RNA) where: Base-Base interactions energy: -197.153 where: short stacking energy: -94.239 Base-Backbone interact. energy: -0.244 local terms energy: -110.168407 where: bonds (distance) C4'-P energy: -22.050 bonds (distance) P-C4' energy: -25.387 flat angles C4'-P-C4' energy: -23.480 flat angles P-C4'-P energy: -21.339 tors. eta vs tors. theta energy: -17.912 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -321.858579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.858579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.937332 (E_RNA) where: Base-Base interactions energy: -207.761 where: short stacking energy: -95.532 Base-Backbone interact. energy: -0.923 local terms energy: -113.252917 where: bonds (distance) C4'-P energy: -23.355 bonds (distance) P-C4' energy: -27.869 flat angles C4'-P-C4' energy: -19.742 flat angles P-C4'-P energy: -16.947 tors. eta vs tors. theta energy: -25.340 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: 7 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -280.546056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.546056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.788111 (E_RNA) where: Base-Base interactions energy: -177.796 where: short stacking energy: -82.808 Base-Backbone interact. energy: -0.125 local terms energy: -102.866814 where: bonds (distance) C4'-P energy: -19.377 bonds (distance) P-C4' energy: -25.267 flat angles C4'-P-C4' energy: -25.325 flat angles P-C4'-P energy: -17.749 tors. eta vs tors. theta energy: -15.149 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -485.208424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.208424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.305520 (E_RNA) where: Base-Base interactions energy: -331.130 where: short stacking energy: -152.336 Base-Backbone interact. energy: -0.002 local terms energy: -154.173702 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -27.320 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -22.938 tors. eta vs tors. theta energy: -47.512 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: 3 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -479.050870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.050870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.065912 (E_RNA) where: Base-Base interactions energy: -330.423 where: short stacking energy: -153.686 Base-Backbone interact. energy: -0.010 local terms energy: -148.632858 where: bonds (distance) C4'-P energy: -31.114 bonds (distance) P-C4' energy: -23.714 flat angles C4'-P-C4' energy: -31.713 flat angles P-C4'-P energy: -21.305 tors. eta vs tors. theta energy: -40.787 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: 10 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -474.678840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.678840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.802753 (E_RNA) where: Base-Base interactions energy: -320.950 where: short stacking energy: -148.727 Base-Backbone interact. energy: -0.746 local terms energy: -153.107199 where: bonds (distance) C4'-P energy: -21.421 bonds (distance) P-C4' energy: -30.381 flat angles C4'-P-C4' energy: -34.092 flat angles P-C4'-P energy: -20.534 tors. eta vs tors. theta energy: -46.680 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: 2 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -488.624408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.624408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.624408 (E_RNA) where: Base-Base interactions energy: -343.538 where: short stacking energy: -156.535 Base-Backbone interact. energy: -0.584 local terms energy: -144.502942 where: bonds (distance) C4'-P energy: -19.272 bonds (distance) P-C4' energy: -23.931 flat angles C4'-P-C4' energy: -30.152 flat angles P-C4'-P energy: -23.733 tors. eta vs tors. theta energy: -47.415 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -431.531090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.531090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.566670 (E_RNA) where: Base-Base interactions energy: -284.839 where: short stacking energy: -131.294 Base-Backbone interact. energy: -0.448 local terms energy: -146.278966 where: bonds (distance) C4'-P energy: -29.240 bonds (distance) P-C4' energy: -23.843 flat angles C4'-P-C4' energy: -31.305 flat angles P-C4'-P energy: -25.034 tors. eta vs tors. theta energy: -36.857 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -428.970036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.970036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.985463 (E_RNA) where: Base-Base interactions energy: -287.909 where: short stacking energy: -130.673 Base-Backbone interact. energy: -0.114 local terms energy: -140.963128 where: bonds (distance) C4'-P energy: -24.721 bonds (distance) P-C4' energy: -30.621 flat angles C4'-P-C4' energy: -30.953 flat angles P-C4'-P energy: -17.172 tors. eta vs tors. theta energy: -37.496 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -307.997830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.997830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.049418 (E_RNA) where: Base-Base interactions energy: -194.802 where: short stacking energy: -94.041 Base-Backbone interact. energy: -2.058 local terms energy: -111.189332 where: bonds (distance) C4'-P energy: -27.027 bonds (distance) P-C4' energy: -22.860 flat angles C4'-P-C4' energy: -23.186 flat angles P-C4'-P energy: -16.879 tors. eta vs tors. theta energy: -21.237 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -304.263384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.263384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.327154 (E_RNA) where: Base-Base interactions energy: -210.938 where: short stacking energy: -98.219 Base-Backbone interact. energy: 0.440 local terms energy: -93.829489 where: bonds (distance) C4'-P energy: -21.551 bonds (distance) P-C4' energy: -16.700 flat angles C4'-P-C4' energy: -17.745 flat angles P-C4'-P energy: -17.563 tors. eta vs tors. theta energy: -20.271 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: 5 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -326.085077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.085077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.125629 (E_RNA) where: Base-Base interactions energy: -219.357 where: short stacking energy: -93.594 Base-Backbone interact. energy: -0.017 local terms energy: -106.751867 where: bonds (distance) C4'-P energy: -21.021 bonds (distance) P-C4' energy: -23.783 flat angles C4'-P-C4' energy: -23.719 flat angles P-C4'-P energy: -21.960 tors. eta vs tors. theta energy: -16.269 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: 7 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -266.711230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.711230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.789414 (E_RNA) where: Base-Base interactions energy: -174.281 where: short stacking energy: -80.551 Base-Backbone interact. energy: -0.510 local terms energy: -91.997663 where: bonds (distance) C4'-P energy: -26.436 bonds (distance) P-C4' energy: -16.678 flat angles C4'-P-C4' energy: -28.040 flat angles P-C4'-P energy: -11.382 tors. eta vs tors. theta energy: -9.462 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: 4 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -490.173161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.173161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.234024 (E_RNA) where: Base-Base interactions energy: -334.294 where: short stacking energy: -153.796 Base-Backbone interact. energy: -0.001 local terms energy: -155.938426 where: bonds (distance) C4'-P energy: -26.878 bonds (distance) P-C4' energy: -30.336 flat angles C4'-P-C4' energy: -31.090 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: -46.676 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -482.784060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.784060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.784060 (E_RNA) where: Base-Base interactions energy: -326.166 where: short stacking energy: -161.217 Base-Backbone interact. energy: -0.057 local terms energy: -156.561048 where: bonds (distance) C4'-P energy: -24.461 bonds (distance) P-C4' energy: -26.340 flat angles C4'-P-C4' energy: -31.700 flat angles P-C4'-P energy: -26.209 tors. eta vs tors. theta energy: -47.851 Dist. restrs. and SS energy: 0.000 (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: 315 Temperature: 1.000000 Total energy: -473.207967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.207967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.299317 (E_RNA) where: Base-Base interactions energy: -332.530 where: short stacking energy: -151.672 Base-Backbone interact. energy: -0.027 local terms energy: -140.742430 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -21.438 flat angles C4'-P-C4' energy: -28.077 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: -44.417 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: 2 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -460.656492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.656492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.671023 (E_RNA) where: Base-Base interactions energy: -327.065 where: short stacking energy: -143.558 Base-Backbone interact. energy: -0.430 local terms energy: -133.176520 where: bonds (distance) C4'-P energy: -20.126 bonds (distance) P-C4' energy: -21.075 flat angles C4'-P-C4' energy: -28.835 flat angles P-C4'-P energy: -17.453 tors. eta vs tors. theta energy: -45.687 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -422.659607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.659607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.727438 (E_RNA) where: Base-Base interactions energy: -283.798 where: short stacking energy: -125.194 Base-Backbone interact. energy: -0.046 local terms energy: -138.883429 where: bonds (distance) C4'-P energy: -28.353 bonds (distance) P-C4' energy: -24.040 flat angles C4'-P-C4' energy: -22.894 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -40.604 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: 6 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -444.123853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.123853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.155054 (E_RNA) where: Base-Base interactions energy: -309.612 where: short stacking energy: -133.359 Base-Backbone interact. energy: -0.640 local terms energy: -133.902994 where: bonds (distance) C4'-P energy: -27.077 bonds (distance) P-C4' energy: -19.906 flat angles C4'-P-C4' energy: -29.775 flat angles P-C4'-P energy: -17.818 tors. eta vs tors. theta energy: -39.327 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: 8 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -336.188203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.188203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.199763 (E_RNA) where: Base-Base interactions energy: -218.721 where: short stacking energy: -96.918 Base-Backbone interact. energy: -0.900 local terms energy: -116.578236 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -23.438 flat angles C4'-P-C4' energy: -22.201 flat angles P-C4'-P energy: -15.354 tors. eta vs tors. theta energy: -30.672 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: 5 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -346.218952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.218952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.286653 (E_RNA) where: Base-Base interactions energy: -238.404 where: short stacking energy: -104.482 Base-Backbone interact. energy: -0.145 local terms energy: -107.736896 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -14.053 flat angles C4'-P-C4' energy: -25.526 flat angles P-C4'-P energy: -16.834 tors. eta vs tors. theta energy: -27.610 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: 9 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -320.784749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.784749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.891006 (E_RNA) where: Base-Base interactions energy: -216.386 where: short stacking energy: -97.220 Base-Backbone interact. energy: -0.596 local terms energy: -103.909257 where: bonds (distance) C4'-P energy: -25.023 bonds (distance) P-C4' energy: -21.093 flat angles C4'-P-C4' energy: -20.997 flat angles P-C4'-P energy: -18.373 tors. eta vs tors. theta energy: -18.423 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -278.706984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.706984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.319987 (E_RNA) where: Base-Base interactions energy: -168.567 where: short stacking energy: -77.248 Base-Backbone interact. energy: -1.064 local terms energy: -109.688188 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -27.589 flat angles C4'-P-C4' energy: -26.255 flat angles P-C4'-P energy: -17.972 tors. eta vs tors. theta energy: -13.404 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -489.656967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.656967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.700323 (E_RNA) where: Base-Base interactions energy: -330.261 where: short stacking energy: -153.458 Base-Backbone interact. energy: 0.258 local terms energy: -159.697145 where: bonds (distance) C4'-P energy: -29.056 bonds (distance) P-C4' energy: -27.698 flat angles C4'-P-C4' energy: -31.189 flat angles P-C4'-P energy: -26.267 tors. eta vs tors. theta energy: -45.486 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: 4 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -488.189004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.189004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.257680 (E_RNA) where: Base-Base interactions energy: -336.824 where: short stacking energy: -156.337 Base-Backbone interact. energy: -0.168 local terms energy: -151.265595 where: bonds (distance) C4'-P energy: -26.836 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -30.474 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -45.523 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -470.534069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.534069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.591699 (E_RNA) where: Base-Base interactions energy: -326.329 where: short stacking energy: -141.072 Base-Backbone interact. energy: -0.069 local terms energy: -144.193283 where: bonds (distance) C4'-P energy: -28.195 bonds (distance) P-C4' energy: -28.758 flat angles C4'-P-C4' energy: -26.343 flat angles P-C4'-P energy: -17.714 tors. eta vs tors. theta energy: -43.182 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: 3 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -461.080966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.080966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.265265 (E_RNA) where: Base-Base interactions energy: -324.548 where: short stacking energy: -146.858 Base-Backbone interact. energy: -0.486 local terms energy: -136.230955 where: bonds (distance) C4'-P energy: -24.288 bonds (distance) P-C4' energy: -21.853 flat angles C4'-P-C4' energy: -31.559 flat angles P-C4'-P energy: -19.036 tors. eta vs tors. theta energy: -39.495 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -427.459089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.459089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.459089 (E_RNA) where: Base-Base interactions energy: -291.662 where: short stacking energy: -136.607 Base-Backbone interact. energy: -0.110 local terms energy: -135.687145 where: bonds (distance) C4'-P energy: -27.263 bonds (distance) P-C4' energy: -24.235 flat angles C4'-P-C4' energy: -25.983 flat angles P-C4'-P energy: -17.176 tors. eta vs tors. theta energy: -41.030 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -395.625645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.625645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.768222 (E_RNA) where: Base-Base interactions energy: -263.019 where: short stacking energy: -118.941 Base-Backbone interact. energy: -1.912 local terms energy: -130.836989 where: bonds (distance) C4'-P energy: -27.661 bonds (distance) P-C4' energy: -21.352 flat angles C4'-P-C4' energy: -28.537 flat angles P-C4'-P energy: -16.487 tors. eta vs tors. theta energy: -36.800 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: 8 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -354.911488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.911488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.978077 (E_RNA) where: Base-Base interactions energy: -242.731 where: short stacking energy: -101.488 Base-Backbone interact. energy: -0.335 local terms energy: -111.911707 where: bonds (distance) C4'-P energy: -23.362 bonds (distance) P-C4' energy: -18.724 flat angles C4'-P-C4' energy: -25.645 flat angles P-C4'-P energy: -16.213 tors. eta vs tors. theta energy: -27.967 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -321.126189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.126189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.152950 (E_RNA) where: Base-Base interactions energy: -209.451 where: short stacking energy: -92.660 Base-Backbone interact. energy: 3.591 local terms energy: -115.293434 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -28.548 flat angles C4'-P-C4' energy: -25.703 flat angles P-C4'-P energy: -19.683 tors. eta vs tors. theta energy: -18.740 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -303.169067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.169067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.275406 (E_RNA) where: Base-Base interactions energy: -199.637 where: short stacking energy: -100.638 Base-Backbone interact. energy: 0.145 local terms energy: -103.782956 where: bonds (distance) C4'-P energy: -20.967 bonds (distance) P-C4' energy: -21.883 flat angles C4'-P-C4' energy: -22.981 flat angles P-C4'-P energy: -14.799 tors. eta vs tors. theta energy: -23.152 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: 316 Temperature: 1.350000 Total energy: -313.778435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.778435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.878242 (E_RNA) where: Base-Base interactions energy: -206.803 where: short stacking energy: -83.261 Base-Backbone interact. energy: -0.064 local terms energy: -107.011144 where: bonds (distance) C4'-P energy: -24.712 bonds (distance) P-C4' energy: -17.432 flat angles C4'-P-C4' energy: -25.552 flat angles P-C4'-P energy: -15.698 tors. eta vs tors. theta energy: -23.617 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: 317 Temperature: 0.900000 Total energy: -494.374322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.374322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.411215 (E_RNA) where: Base-Base interactions energy: -334.209 where: short stacking energy: -152.224 Base-Backbone interact. energy: -0.287 local terms energy: -159.915514 where: bonds (distance) C4'-P energy: -23.885 bonds (distance) P-C4' energy: -29.359 flat angles C4'-P-C4' energy: -34.720 flat angles P-C4'-P energy: -24.833 tors. eta vs tors. theta energy: -47.117 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: 2 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -475.772267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.772267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.809014 (E_RNA) where: Base-Base interactions energy: -326.994 where: short stacking energy: -146.780 Base-Backbone interact. energy: -0.020 local terms energy: -148.794048 where: bonds (distance) C4'-P energy: -29.144 bonds (distance) P-C4' energy: -25.360 flat angles C4'-P-C4' energy: -32.268 flat angles P-C4'-P energy: -22.569 tors. eta vs tors. theta energy: -39.453 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: 4 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -475.229604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.229604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.342731 (E_RNA) where: Base-Base interactions energy: -320.809 where: short stacking energy: -147.688 Base-Backbone interact. energy: -0.212 local terms energy: -154.321043 where: bonds (distance) C4'-P energy: -30.235 bonds (distance) P-C4' energy: -26.516 flat angles C4'-P-C4' energy: -32.760 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -45.372 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -427.084053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.084053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.084104 (E_RNA) where: Base-Base interactions energy: -291.089 where: short stacking energy: -134.638 Base-Backbone interact. energy: -0.448 local terms energy: -135.546979 where: bonds (distance) C4'-P energy: -24.440 bonds (distance) P-C4' energy: -26.945 flat angles C4'-P-C4' energy: -27.372 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -34.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -448.562316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.562316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.590615 (E_RNA) where: Base-Base interactions energy: -304.920 where: short stacking energy: -128.096 Base-Backbone interact. energy: -0.642 local terms energy: -143.028444 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -29.103 flat angles C4'-P-C4' energy: -27.809 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: -40.321 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: 1 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -405.925134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.925134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.933406 (E_RNA) where: Base-Base interactions energy: -275.764 where: short stacking energy: -121.641 Base-Backbone interact. energy: -0.284 local terms energy: -129.885611 where: bonds (distance) C4'-P energy: -22.370 bonds (distance) P-C4' energy: -23.552 flat angles C4'-P-C4' energy: -32.048 flat angles P-C4'-P energy: -17.648 tors. eta vs tors. theta energy: -34.268 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -343.659690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.659690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.813667 (E_RNA) where: Base-Base interactions energy: -235.977 where: short stacking energy: -109.829 Base-Backbone interact. energy: 0.232 local terms energy: -108.068831 where: bonds (distance) C4'-P energy: -19.140 bonds (distance) P-C4' energy: -14.888 flat angles C4'-P-C4' energy: -28.437 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -26.408 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -301.856001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.856001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.957755 (E_RNA) where: Base-Base interactions energy: -193.033 where: short stacking energy: -91.297 Base-Backbone interact. energy: -0.281 local terms energy: -108.643749 where: bonds (distance) C4'-P energy: -21.401 bonds (distance) P-C4' energy: -27.863 flat angles C4'-P-C4' energy: -22.805 flat angles P-C4'-P energy: -15.618 tors. eta vs tors. theta energy: -20.956 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: 5 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -326.482695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.482695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.535005 (E_RNA) where: Base-Base interactions energy: -218.682 where: short stacking energy: -91.742 Base-Backbone interact. energy: -0.422 local terms energy: -107.430986 where: bonds (distance) C4'-P energy: -19.840 bonds (distance) P-C4' energy: -25.108 flat angles C4'-P-C4' energy: -23.781 flat angles P-C4'-P energy: -15.840 tors. eta vs tors. theta energy: -22.861 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: 317 Temperature: 1.350000 Total energy: -297.739897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.739897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.801857 (E_RNA) where: Base-Base interactions energy: -196.064 where: short stacking energy: -86.610 Base-Backbone interact. energy: -1.213 local terms energy: -100.524663 where: bonds (distance) C4'-P energy: -19.725 bonds (distance) P-C4' energy: -21.083 flat angles C4'-P-C4' energy: -25.053 flat angles P-C4'-P energy: -14.952 tors. eta vs tors. theta energy: -19.712 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: 10 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -489.010998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.010998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.011154 (E_RNA) where: Base-Base interactions energy: -328.755 where: short stacking energy: -150.703 Base-Backbone interact. energy: -0.037 local terms energy: -160.218477 where: bonds (distance) C4'-P energy: -31.979 bonds (distance) P-C4' energy: -28.149 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -22.821 tors. eta vs tors. theta energy: -45.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -480.157635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.157635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.270550 (E_RNA) where: Base-Base interactions energy: -323.480 where: short stacking energy: -141.800 Base-Backbone interact. energy: -0.018 local terms energy: -156.773330 where: bonds (distance) C4'-P energy: -20.171 bonds (distance) P-C4' energy: -32.155 flat angles C4'-P-C4' energy: -33.914 flat angles P-C4'-P energy: -25.613 tors. eta vs tors. theta energy: -44.921 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: 4 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -463.074508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.074508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.074508 (E_RNA) where: Base-Base interactions energy: -316.920 where: short stacking energy: -146.971 Base-Backbone interact. energy: -0.086 local terms energy: -146.068627 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -25.360 flat angles C4'-P-C4' energy: -30.263 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: -45.221 Dist. restrs. and SS energy: 0.000 (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: 318 Temperature: 1.050000 Total energy: -423.693881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.693881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.908147 (E_RNA) where: Base-Base interactions energy: -288.384 where: short stacking energy: -129.629 Base-Backbone interact. energy: -0.331 local terms energy: -135.193391 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -31.031 flat angles C4'-P-C4' energy: -29.083 flat angles P-C4'-P energy: -15.435 tors. eta vs tors. theta energy: -36.617 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: 3 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -447.708767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.708767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.033114 (E_RNA) where: Base-Base interactions energy: -301.578 where: short stacking energy: -141.528 Base-Backbone interact. energy: -0.633 local terms energy: -145.822072 where: bonds (distance) C4'-P energy: -29.602 bonds (distance) P-C4' energy: -27.398 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -20.242 tors. eta vs tors. theta energy: -36.665 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -400.716748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.716748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.716748 (E_RNA) where: Base-Base interactions energy: -275.217 where: short stacking energy: -124.727 Base-Backbone interact. energy: -0.025 local terms energy: -125.474420 where: bonds (distance) C4'-P energy: -23.025 bonds (distance) P-C4' energy: -29.451 flat angles C4'-P-C4' energy: -22.024 flat angles P-C4'-P energy: -15.636 tors. eta vs tors. theta energy: -35.338 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -345.132681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.132681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.157779 (E_RNA) where: Base-Base interactions energy: -233.895 where: short stacking energy: -106.291 Base-Backbone interact. energy: 0.859 local terms energy: -112.121113 where: bonds (distance) C4'-P energy: -21.296 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -21.241 flat angles P-C4'-P energy: -13.746 tors. eta vs tors. theta energy: -30.154 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -285.257613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.257613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.469331 (E_RNA) where: Base-Base interactions energy: -171.063 where: short stacking energy: -87.716 Base-Backbone interact. energy: -0.045 local terms energy: -114.360891 where: bonds (distance) C4'-P energy: -23.931 bonds (distance) P-C4' energy: -29.295 flat angles C4'-P-C4' energy: -27.235 flat angles P-C4'-P energy: -17.236 tors. eta vs tors. theta energy: -16.664 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -346.777625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.777625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.968949 (E_RNA) where: Base-Base interactions energy: -232.563 where: short stacking energy: -104.398 Base-Backbone interact. energy: -0.055 local terms energy: -114.350217 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -21.333 flat angles C4'-P-C4' energy: -27.014 flat angles P-C4'-P energy: -14.556 tors. eta vs tors. theta energy: -28.127 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: 9 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -286.303197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.303197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.330458 (E_RNA) where: Base-Base interactions energy: -172.136 where: short stacking energy: -82.032 Base-Backbone interact. energy: -0.077 local terms energy: -114.117230 where: bonds (distance) C4'-P energy: -24.299 bonds (distance) P-C4' energy: -28.143 flat angles C4'-P-C4' energy: -26.058 flat angles P-C4'-P energy: -15.138 tors. eta vs tors. theta energy: -20.479 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: 10 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -483.563017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.563017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.040073 (E_RNA) where: Base-Base interactions energy: -329.974 where: short stacking energy: -154.127 Base-Backbone interact. energy: -0.310 local terms energy: -153.756263 where: bonds (distance) C4'-P energy: -27.615 bonds (distance) P-C4' energy: -27.426 flat angles C4'-P-C4' energy: -31.711 flat angles P-C4'-P energy: -24.268 tors. eta vs tors. theta energy: -42.736 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -482.209559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.209559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.247952 (E_RNA) where: Base-Base interactions energy: -332.071 where: short stacking energy: -153.209 Base-Backbone interact. energy: -0.328 local terms energy: -149.849255 where: bonds (distance) C4'-P energy: -21.171 bonds (distance) P-C4' energy: -23.472 flat angles C4'-P-C4' energy: -32.471 flat angles P-C4'-P energy: -26.278 tors. eta vs tors. theta energy: -46.458 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: 2 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -473.520622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.520622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.585636 (E_RNA) where: Base-Base interactions energy: -320.991 where: short stacking energy: -145.433 Base-Backbone interact. energy: -0.064 local terms energy: -152.530034 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -28.778 flat angles C4'-P-C4' energy: -29.329 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -46.261 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: 319 Temperature: 1.050000 Total energy: -482.851744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.851744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.866571 (E_RNA) where: Base-Base interactions energy: -331.411 where: short stacking energy: -154.304 Base-Backbone interact. energy: 0.082 local terms energy: -151.537519 where: bonds (distance) C4'-P energy: -25.335 bonds (distance) P-C4' energy: -27.614 flat angles C4'-P-C4' energy: -29.301 flat angles P-C4'-P energy: -24.955 tors. eta vs tors. theta energy: -44.333 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: 6 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -427.557132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.557132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.617554 (E_RNA) where: Base-Base interactions energy: -293.166 where: short stacking energy: -135.109 Base-Backbone interact. energy: -0.003 local terms energy: -134.449076 where: bonds (distance) C4'-P energy: -21.934 bonds (distance) P-C4' energy: -27.441 flat angles C4'-P-C4' energy: -25.727 flat angles P-C4'-P energy: -19.122 tors. eta vs tors. theta energy: -40.225 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -441.918196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.918196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.918196 (E_RNA) where: Base-Base interactions energy: -305.244 where: short stacking energy: -133.721 Base-Backbone interact. energy: 0.480 local terms energy: -137.154193 where: bonds (distance) C4'-P energy: -21.021 bonds (distance) P-C4' energy: -24.936 flat angles C4'-P-C4' energy: -32.429 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -38.263 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: 7, replica: 8 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -357.666074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.666074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.235681 (E_RNA) where: Base-Base interactions energy: -250.955 where: short stacking energy: -109.188 Base-Backbone interact. energy: -0.293 local terms energy: -107.987505 where: bonds (distance) C4'-P energy: -15.644 bonds (distance) P-C4' energy: -20.126 flat angles C4'-P-C4' energy: -29.177 flat angles P-C4'-P energy: -12.873 tors. eta vs tors. theta energy: -30.168 Dist. restrs. and SS energy: 1.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -381.434196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.434196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.491702 (E_RNA) where: Base-Base interactions energy: -258.656 where: short stacking energy: -114.168 Base-Backbone interact. energy: -0.084 local terms energy: -122.751139 where: bonds (distance) C4'-P energy: -23.865 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -25.201 flat angles P-C4'-P energy: -13.603 tors. eta vs tors. theta energy: -34.448 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: 7 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -285.945659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.945659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.974332 (E_RNA) where: Base-Base interactions energy: -176.003 where: short stacking energy: -78.382 Base-Backbone interact. energy: -0.206 local terms energy: -109.765886 where: bonds (distance) C4'-P energy: -27.956 bonds (distance) P-C4' energy: -27.204 flat angles C4'-P-C4' energy: -21.052 flat angles P-C4'-P energy: -14.642 tors. eta vs tors. theta energy: -18.912 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -275.365297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.365297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.542170 (E_RNA) where: Base-Base interactions energy: -176.383 where: short stacking energy: -74.092 Base-Backbone interact. energy: 3.103 local terms energy: -102.262721 where: bonds (distance) C4'-P energy: -20.446 bonds (distance) P-C4' energy: -27.691 flat angles C4'-P-C4' energy: -23.786 flat angles P-C4'-P energy: -12.923 tors. eta vs tors. theta energy: -17.416 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: 320 Temperature: 0.900000 Total energy: -489.510123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.510123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.512642 (E_RNA) where: Base-Base interactions energy: -340.814 where: short stacking energy: -159.159 Base-Backbone interact. energy: -0.280 local terms energy: -148.418884 where: bonds (distance) C4'-P energy: -28.646 bonds (distance) P-C4' energy: -26.382 flat angles C4'-P-C4' energy: -27.766 flat angles P-C4'-P energy: -20.431 tors. eta vs tors. theta energy: -45.193 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: 4 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -475.425691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.425691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.557141 (E_RNA) where: Base-Base interactions energy: -322.935 where: short stacking energy: -140.049 Base-Backbone interact. energy: -0.761 local terms energy: -151.861129 where: bonds (distance) C4'-P energy: -28.925 bonds (distance) P-C4' energy: -27.856 flat angles C4'-P-C4' energy: -32.166 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -41.780 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -482.607855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.607855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.724736 (E_RNA) where: Base-Base interactions energy: -339.581 where: short stacking energy: -151.787 Base-Backbone interact. energy: -0.014 local terms energy: -143.130131 where: bonds (distance) C4'-P energy: -19.558 bonds (distance) P-C4' energy: -26.428 flat angles C4'-P-C4' energy: -29.963 flat angles P-C4'-P energy: -24.943 tors. eta vs tors. theta energy: -42.239 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: 2 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -472.718515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.718515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.802322 (E_RNA) where: Base-Base interactions energy: -319.648 where: short stacking energy: -144.466 Base-Backbone interact. energy: -0.519 local terms energy: -152.634537 where: bonds (distance) C4'-P energy: -28.228 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -33.314 flat angles P-C4'-P energy: -22.682 tors. eta vs tors. theta energy: -45.210 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: 6 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -415.714735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.714735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.049132 (E_RNA) where: Base-Base interactions energy: -272.700 where: short stacking energy: -125.172 Base-Backbone interact. energy: -0.228 local terms energy: -143.120487 where: bonds (distance) C4'-P energy: -28.379 bonds (distance) P-C4' energy: -26.121 flat angles C4'-P-C4' energy: -31.663 flat angles P-C4'-P energy: -19.222 tors. eta vs tors. theta energy: -37.736 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: 6, replica: 1 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -399.399887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.399887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.528785 (E_RNA) where: Base-Base interactions energy: -280.769 where: short stacking energy: -124.646 Base-Backbone interact. energy: 0.133 local terms energy: -118.892718 where: bonds (distance) C4'-P energy: -17.058 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -26.963 flat angles P-C4'-P energy: -12.292 tors. eta vs tors. theta energy: -36.836 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -374.058532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.058532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.222543 (E_RNA) where: Base-Base interactions energy: -244.678 where: short stacking energy: -105.027 Base-Backbone interact. energy: 1.045 local terms energy: -130.588996 where: bonds (distance) C4'-P energy: -26.667 bonds (distance) P-C4' energy: -28.829 flat angles C4'-P-C4' energy: -29.839 flat angles P-C4'-P energy: -20.307 tors. eta vs tors. theta energy: -24.947 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -359.714263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.714263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.714263 (E_RNA) where: Base-Base interactions energy: -238.736 where: short stacking energy: -108.894 Base-Backbone interact. energy: 0.468 local terms energy: -121.445711 where: bonds (distance) C4'-P energy: -19.807 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -26.617 flat angles P-C4'-P energy: -17.279 tors. eta vs tors. theta energy: -31.833 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -294.113274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.113274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.178087 (E_RNA) where: Base-Base interactions energy: -181.626 where: short stacking energy: -80.587 Base-Backbone interact. energy: 0.406 local terms energy: -112.958324 where: bonds (distance) C4'-P energy: -27.074 bonds (distance) P-C4' energy: -24.765 flat angles C4'-P-C4' energy: -28.739 flat angles P-C4'-P energy: -16.584 tors. eta vs tors. theta energy: -15.797 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -277.786264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.786264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.819028 (E_RNA) where: Base-Base interactions energy: -180.952 where: short stacking energy: -78.706 Base-Backbone interact. energy: -0.572 local terms energy: -96.294699 where: bonds (distance) C4'-P energy: -22.784 bonds (distance) P-C4' energy: -15.600 flat angles C4'-P-C4' energy: -25.004 flat angles P-C4'-P energy: -17.980 tors. eta vs tors. theta energy: -14.926 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -498.682335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.682335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.743017 (E_RNA) where: Base-Base interactions energy: -341.242 where: short stacking energy: -158.102 Base-Backbone interact. energy: -0.003 local terms energy: -157.497323 where: bonds (distance) C4'-P energy: -28.837 bonds (distance) P-C4' energy: -30.792 flat angles C4'-P-C4' energy: -31.348 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -45.542 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -481.623021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.623021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.664654 (E_RNA) where: Base-Base interactions energy: -329.675 where: short stacking energy: -151.895 Base-Backbone interact. energy: -0.796 local terms energy: -151.193700 where: bonds (distance) C4'-P energy: -26.249 bonds (distance) P-C4' energy: -31.042 flat angles C4'-P-C4' energy: -25.316 flat angles P-C4'-P energy: -24.207 tors. eta vs tors. theta energy: -44.379 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: 321 Temperature: 1.000000 Total energy: -472.852111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.852111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.852111 (E_RNA) where: Base-Base interactions energy: -332.519 where: short stacking energy: -154.042 Base-Backbone interact. energy: -0.026 local terms energy: -140.307194 where: bonds (distance) C4'-P energy: -23.281 bonds (distance) P-C4' energy: -25.812 flat angles C4'-P-C4' energy: -29.320 flat angles P-C4'-P energy: -16.042 tors. eta vs tors. theta energy: -45.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -465.035812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.035812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.108114 (E_RNA) where: Base-Base interactions energy: -323.538 where: short stacking energy: -145.348 Base-Backbone interact. energy: -0.339 local terms energy: -141.230950 where: bonds (distance) C4'-P energy: -23.327 bonds (distance) P-C4' energy: -21.111 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: -43.680 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: 6 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -425.707399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.707399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.826103 (E_RNA) where: Base-Base interactions energy: -290.556 where: short stacking energy: -142.277 Base-Backbone interact. energy: -0.207 local terms energy: -135.062939 where: bonds (distance) C4'-P energy: -23.674 bonds (distance) P-C4' energy: -21.008 flat angles C4'-P-C4' energy: -27.953 flat angles P-C4'-P energy: -19.685 tors. eta vs tors. theta energy: -42.743 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: 1 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -415.463324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.463324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.495042 (E_RNA) where: Base-Base interactions energy: -279.661 where: short stacking energy: -121.648 Base-Backbone interact. energy: -0.512 local terms energy: -135.322473 where: bonds (distance) C4'-P energy: -24.042 bonds (distance) P-C4' energy: -21.875 flat angles C4'-P-C4' energy: -31.538 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: -38.157 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: 5 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -360.562567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.562567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.630652 (E_RNA) where: Base-Base interactions energy: -248.196 where: short stacking energy: -117.021 Base-Backbone interact. energy: -0.479 local terms energy: -111.955954 where: bonds (distance) C4'-P energy: -23.740 bonds (distance) P-C4' energy: -15.661 flat angles C4'-P-C4' energy: -30.628 flat angles P-C4'-P energy: -12.072 tors. eta vs tors. theta energy: -29.855 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -343.648692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.648692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.655189 (E_RNA) where: Base-Base interactions energy: -231.154 where: short stacking energy: -95.743 Base-Backbone interact. energy: 2.079 local terms energy: -114.580257 where: bonds (distance) C4'-P energy: -23.297 bonds (distance) P-C4' energy: -22.317 flat angles C4'-P-C4' energy: -26.580 flat angles P-C4'-P energy: -18.833 tors. eta vs tors. theta energy: -23.554 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: 321 Temperature: 1.300000 Total energy: -306.019885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.019885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.376921 (E_RNA) where: Base-Base interactions energy: -187.065 where: short stacking energy: -101.016 Base-Backbone interact. energy: -0.082 local terms energy: -119.229314 where: bonds (distance) C4'-P energy: -15.468 bonds (distance) P-C4' energy: -28.794 flat angles C4'-P-C4' energy: -26.815 flat angles P-C4'-P energy: -17.157 tors. eta vs tors. theta energy: -30.995 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -297.735890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.735890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.752011 (E_RNA) where: Base-Base interactions energy: -183.827 where: short stacking energy: -72.272 Base-Backbone interact. energy: -1.410 local terms energy: -112.514376 where: bonds (distance) C4'-P energy: -25.459 bonds (distance) P-C4' energy: -25.828 flat angles C4'-P-C4' energy: -20.797 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -19.980 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -494.306795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.306795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.319783 (E_RNA) where: Base-Base interactions energy: -335.080 where: short stacking energy: -155.611 Base-Backbone interact. energy: -0.083 local terms energy: -159.155991 where: bonds (distance) C4'-P energy: -27.261 bonds (distance) P-C4' energy: -31.348 flat angles C4'-P-C4' energy: -31.378 flat angles P-C4'-P energy: -22.286 tors. eta vs tors. theta energy: -46.882 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: 322 Temperature: 0.950000 Total energy: -488.115885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.115885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.207041 (E_RNA) where: Base-Base interactions energy: -334.822 where: short stacking energy: -154.499 Base-Backbone interact. energy: -0.316 local terms energy: -153.068885 where: bonds (distance) C4'-P energy: -26.174 bonds (distance) P-C4' energy: -23.607 flat angles C4'-P-C4' energy: -33.984 flat angles P-C4'-P energy: -23.508 tors. eta vs tors. theta energy: -45.796 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: 3 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -472.167886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.167886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.205971 (E_RNA) where: Base-Base interactions energy: -321.724 where: short stacking energy: -147.962 Base-Backbone interact. energy: -0.019 local terms energy: -150.462760 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -30.860 flat angles C4'-P-C4' energy: -28.649 flat angles P-C4'-P energy: -23.337 tors. eta vs tors. theta energy: -43.038 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: 4, replica: 2 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -436.268531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.268531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.407761 (E_RNA) where: Base-Base interactions energy: -309.425 where: short stacking energy: -129.398 Base-Backbone interact. energy: -0.241 local terms energy: -126.742203 where: bonds (distance) C4'-P energy: -24.063 bonds (distance) P-C4' energy: -26.039 flat angles C4'-P-C4' energy: -25.710 flat angles P-C4'-P energy: -17.975 tors. eta vs tors. theta energy: -32.955 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: 6 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -420.053411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.053411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.239880 (E_RNA) where: Base-Base interactions energy: -280.000 where: short stacking energy: -134.114 Base-Backbone interact. energy: -0.812 local terms energy: -139.427878 where: bonds (distance) C4'-P energy: -29.010 bonds (distance) P-C4' energy: -23.033 flat angles C4'-P-C4' energy: -29.134 flat angles P-C4'-P energy: -19.638 tors. eta vs tors. theta energy: -38.613 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -443.231669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.231669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.382468 (E_RNA) where: Base-Base interactions energy: -311.894 where: short stacking energy: -143.692 Base-Backbone interact. energy: -0.388 local terms energy: -131.100176 where: bonds (distance) C4'-P energy: -23.301 bonds (distance) P-C4' energy: -24.296 flat angles C4'-P-C4' energy: -30.119 flat angles P-C4'-P energy: -15.670 tors. eta vs tors. theta energy: -37.714 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -354.360317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.360317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.395399 (E_RNA) where: Base-Base interactions energy: -233.286 where: short stacking energy: -112.052 Base-Backbone interact. energy: -0.169 local terms energy: -120.940644 where: bonds (distance) C4'-P energy: -24.375 bonds (distance) P-C4' energy: -29.029 flat angles C4'-P-C4' energy: -23.602 flat angles P-C4'-P energy: -18.407 tors. eta vs tors. theta energy: -25.528 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: 322 Temperature: 1.250000 Total energy: -332.510835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.510835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.899029 (E_RNA) where: Base-Base interactions energy: -239.635 where: short stacking energy: -108.422 Base-Backbone interact. energy: -0.760 local terms energy: -92.503840 where: bonds (distance) C4'-P energy: -18.698 bonds (distance) P-C4' energy: -22.765 flat angles C4'-P-C4' energy: -21.089 flat angles P-C4'-P energy: -8.356 tors. eta vs tors. theta energy: -21.596 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -342.762667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.762667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.785829 (E_RNA) where: Base-Base interactions energy: -227.675 where: short stacking energy: -111.951 Base-Backbone interact. energy: -0.518 local terms energy: -114.593097 where: bonds (distance) C4'-P energy: -23.611 bonds (distance) P-C4' energy: -18.648 flat angles C4'-P-C4' energy: -27.122 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -26.583 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: 7 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -280.998092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.998092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.047194 (E_RNA) where: Base-Base interactions energy: -174.059 where: short stacking energy: -77.266 Base-Backbone interact. energy: -0.494 local terms energy: -106.493829 where: bonds (distance) C4'-P energy: -18.358 bonds (distance) P-C4' energy: -28.213 flat angles C4'-P-C4' energy: -25.242 flat angles P-C4'-P energy: -20.415 tors. eta vs tors. theta energy: -14.266 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: 323 Temperature: 0.900000 Total energy: -488.803534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.803534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.832405 (E_RNA) where: Base-Base interactions energy: -336.933 where: short stacking energy: -145.565 Base-Backbone interact. energy: -0.010 local terms energy: -151.889531 where: bonds (distance) C4'-P energy: -26.747 bonds (distance) P-C4' energy: -24.767 flat angles C4'-P-C4' energy: -31.728 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: -44.891 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: 323 Temperature: 0.950000 Total energy: -476.719954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.719954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.837829 (E_RNA) where: Base-Base interactions energy: -325.594 where: short stacking energy: -150.695 Base-Backbone interact. energy: -1.038 local terms energy: -150.205834 where: bonds (distance) C4'-P energy: -26.125 bonds (distance) P-C4' energy: -27.760 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -41.743 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: 3 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -463.728860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.728860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.728860 (E_RNA) where: Base-Base interactions energy: -320.528 where: short stacking energy: -147.302 Base-Backbone interact. energy: -0.424 local terms energy: -142.776830 where: bonds (distance) C4'-P energy: -29.549 bonds (distance) P-C4' energy: -25.502 flat angles C4'-P-C4' energy: -28.456 flat angles P-C4'-P energy: -17.903 tors. eta vs tors. theta energy: -41.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -438.980986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.980986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.147461 (E_RNA) where: Base-Base interactions energy: -296.401 where: short stacking energy: -136.544 Base-Backbone interact. energy: -0.219 local terms energy: -142.527548 where: bonds (distance) C4'-P energy: -20.930 bonds (distance) P-C4' energy: -28.639 flat angles C4'-P-C4' energy: -31.871 flat angles P-C4'-P energy: -21.349 tors. eta vs tors. theta energy: -39.739 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -453.024228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.024228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.107768 (E_RNA) where: Base-Base interactions energy: -301.856 where: short stacking energy: -143.781 Base-Backbone interact. energy: -0.223 local terms energy: -151.029236 where: bonds (distance) C4'-P energy: -24.580 bonds (distance) P-C4' energy: -29.386 flat angles C4'-P-C4' energy: -32.550 flat angles P-C4'-P energy: -17.958 tors. eta vs tors. theta energy: -46.555 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: 1 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -440.914108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.914108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.918483 (E_RNA) where: Base-Base interactions energy: -307.719 where: short stacking energy: -142.690 Base-Backbone interact. energy: -0.540 local terms energy: -132.658956 where: bonds (distance) C4'-P energy: -23.194 bonds (distance) P-C4' energy: -23.392 flat angles C4'-P-C4' energy: -27.600 flat angles P-C4'-P energy: -18.894 tors. eta vs tors. theta energy: -39.579 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: 323 Temperature: 1.200000 Total energy: -341.099208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.099208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.279536 (E_RNA) where: Base-Base interactions energy: -229.484 where: short stacking energy: -111.357 Base-Backbone interact. energy: -0.210 local terms energy: -111.586029 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -27.039 flat angles C4'-P-C4' energy: -21.401 flat angles P-C4'-P energy: -14.438 tors. eta vs tors. theta energy: -26.291 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -355.492283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.492283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.795562 (E_RNA) where: Base-Base interactions energy: -234.470 where: short stacking energy: -116.713 Base-Backbone interact. energy: -1.105 local terms energy: -120.220559 where: bonds (distance) C4'-P energy: -17.430 bonds (distance) P-C4' energy: -24.797 flat angles C4'-P-C4' energy: -25.834 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -30.920 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: 9, replica: 8 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -322.609963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.609963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.142279 (E_RNA) where: Base-Base interactions energy: -220.613 where: short stacking energy: -96.750 Base-Backbone interact. energy: 0.304 local terms energy: -102.832767 where: bonds (distance) C4'-P energy: -27.505 bonds (distance) P-C4' energy: -22.385 flat angles C4'-P-C4' energy: -19.402 flat angles P-C4'-P energy: -13.014 tors. eta vs tors. theta energy: -20.528 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -295.261307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.261307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.643824 (E_RNA) where: Base-Base interactions energy: -188.370 where: short stacking energy: -82.379 Base-Backbone interact. energy: 0.325 local terms energy: -107.598059 where: bonds (distance) C4'-P energy: -24.361 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -16.348 flat angles P-C4'-P energy: -20.678 tors. eta vs tors. theta energy: -21.618 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -484.503199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.503199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.591760 (E_RNA) where: Base-Base interactions energy: -326.066 where: short stacking energy: -153.422 Base-Backbone interact. energy: -0.474 local terms energy: -158.051593 where: bonds (distance) C4'-P energy: -29.205 bonds (distance) P-C4' energy: -28.726 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -45.571 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -487.149976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.149976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.215322 (E_RNA) where: Base-Base interactions energy: -347.019 where: short stacking energy: -161.476 Base-Backbone interact. energy: -0.406 local terms energy: -139.791139 where: bonds (distance) C4'-P energy: -22.184 bonds (distance) P-C4' energy: -21.969 flat angles C4'-P-C4' energy: -31.132 flat angles P-C4'-P energy: -19.457 tors. eta vs tors. theta energy: -45.050 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: 3 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -468.354389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.354389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.460090 (E_RNA) where: Base-Base interactions energy: -318.309 where: short stacking energy: -136.250 Base-Backbone interact. energy: -0.828 local terms energy: -149.323146 where: bonds (distance) C4'-P energy: -25.889 bonds (distance) P-C4' energy: -30.832 flat angles C4'-P-C4' energy: -32.164 flat angles P-C4'-P energy: -18.786 tors. eta vs tors. theta energy: -41.653 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -455.242393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.242393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.319199 (E_RNA) where: Base-Base interactions energy: -312.935 where: short stacking energy: -138.613 Base-Backbone interact. energy: -0.848 local terms energy: -141.536457 where: bonds (distance) C4'-P energy: -21.989 bonds (distance) P-C4' energy: -28.289 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -19.619 tors. eta vs tors. theta energy: -41.280 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: 6 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -456.789179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.789179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.792374 (E_RNA) where: Base-Base interactions energy: -313.512 where: short stacking energy: -150.990 Base-Backbone interact. energy: -0.535 local terms energy: -142.745088 where: bonds (distance) C4'-P energy: -21.495 bonds (distance) P-C4' energy: -27.574 flat angles C4'-P-C4' energy: -31.740 flat angles P-C4'-P energy: -16.632 tors. eta vs tors. theta energy: -45.305 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -439.616994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.616994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.633445 (E_RNA) where: Base-Base interactions energy: -309.818 where: short stacking energy: -136.046 Base-Backbone interact. energy: -0.021 local terms energy: -129.794383 where: bonds (distance) C4'-P energy: -20.157 bonds (distance) P-C4' energy: -20.477 flat angles C4'-P-C4' energy: -30.551 flat angles P-C4'-P energy: -21.058 tors. eta vs tors. theta energy: -37.552 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: 324 Temperature: 1.200000 Total energy: -343.629514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.629514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.641095 (E_RNA) where: Base-Base interactions energy: -231.889 where: short stacking energy: -103.400 Base-Backbone interact. energy: -0.031 local terms energy: -111.720656 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -22.934 flat angles C4'-P-C4' energy: -22.917 flat angles P-C4'-P energy: -18.313 tors. eta vs tors. theta energy: -24.504 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: 5 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -343.140112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.140112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.327833 (E_RNA) where: Base-Base interactions energy: -224.119 where: short stacking energy: -102.178 Base-Backbone interact. energy: -0.786 local terms energy: -118.423386 where: bonds (distance) C4'-P energy: -26.710 bonds (distance) P-C4' energy: -21.743 flat angles C4'-P-C4' energy: -26.779 flat angles P-C4'-P energy: -19.106 tors. eta vs tors. theta energy: -24.085 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: 8 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -313.128538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.128538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.190687 (E_RNA) where: Base-Base interactions energy: -206.703 where: short stacking energy: -93.612 Base-Backbone interact. energy: -0.211 local terms energy: -106.277194 where: bonds (distance) C4'-P energy: -30.196 bonds (distance) P-C4' energy: -18.953 flat angles C4'-P-C4' energy: -17.920 flat angles P-C4'-P energy: -15.805 tors. eta vs tors. theta energy: -23.403 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: 7 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -270.656872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.656872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.728191 (E_RNA) where: Base-Base interactions energy: -170.995 where: short stacking energy: -67.250 Base-Backbone interact. energy: 0.327 local terms energy: -100.060589 where: bonds (distance) C4'-P energy: -22.289 bonds (distance) P-C4' energy: -32.603 flat angles C4'-P-C4' energy: -21.685 flat angles P-C4'-P energy: -14.000 tors. eta vs tors. theta energy: -9.484 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -493.430101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.430101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.537009 (E_RNA) where: Base-Base interactions energy: -344.287 where: short stacking energy: -158.267 Base-Backbone interact. energy: -0.085 local terms energy: -149.165512 where: bonds (distance) C4'-P energy: -30.874 bonds (distance) P-C4' energy: -21.394 flat angles C4'-P-C4' energy: -29.162 flat angles P-C4'-P energy: -22.402 tors. eta vs tors. theta energy: -45.334 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: 325 Temperature: 0.950000 Total energy: -487.410362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.410362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.517216 (E_RNA) where: Base-Base interactions energy: -328.584 where: short stacking energy: -152.341 Base-Backbone interact. energy: -2.528 local terms energy: -156.404543 where: bonds (distance) C4'-P energy: -26.369 bonds (distance) P-C4' energy: -29.717 flat angles C4'-P-C4' energy: -30.713 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -47.033 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: 325 Temperature: 1.000000 Total energy: -470.486166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.486166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.532485 (E_RNA) where: Base-Base interactions energy: -324.052 where: short stacking energy: -151.438 Base-Backbone interact. energy: 1.599 local terms energy: -148.078908 where: bonds (distance) C4'-P energy: -22.165 bonds (distance) P-C4' energy: -26.277 flat angles C4'-P-C4' energy: -32.269 flat angles P-C4'-P energy: -21.300 tors. eta vs tors. theta energy: -46.068 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -448.807094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.807094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.846301 (E_RNA) where: Base-Base interactions energy: -311.563 where: short stacking energy: -140.187 Base-Backbone interact. energy: -0.143 local terms energy: -137.140437 where: bonds (distance) C4'-P energy: -23.965 bonds (distance) P-C4' energy: -25.752 flat angles C4'-P-C4' energy: -26.977 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -37.921 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: 2 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -442.692665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.692665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.743753 (E_RNA) where: Base-Base interactions energy: -306.604 where: short stacking energy: -128.442 Base-Backbone interact. energy: -0.008 local terms energy: -136.131862 where: bonds (distance) C4'-P energy: -23.372 bonds (distance) P-C4' energy: -28.991 flat angles C4'-P-C4' energy: -28.362 flat angles P-C4'-P energy: -17.335 tors. eta vs tors. theta energy: -38.072 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -403.995320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.995320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.015472 (E_RNA) where: Base-Base interactions energy: -280.715 where: short stacking energy: -130.079 Base-Backbone interact. energy: -0.249 local terms energy: -123.051458 where: bonds (distance) C4'-P energy: -20.737 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -29.443 flat angles P-C4'-P energy: -16.977 tors. eta vs tors. theta energy: -30.238 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: 9 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -367.703126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.703126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.721177 (E_RNA) where: Base-Base interactions energy: -248.370 where: short stacking energy: -114.617 Base-Backbone interact. energy: -0.844 local terms energy: -118.508049 where: bonds (distance) C4'-P energy: -20.399 bonds (distance) P-C4' energy: -27.104 flat angles C4'-P-C4' energy: -27.994 flat angles P-C4'-P energy: -15.726 tors. eta vs tors. theta energy: -27.286 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: 5 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -336.561305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.561305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.611294 (E_RNA) where: Base-Base interactions energy: -212.476 where: short stacking energy: -92.384 Base-Backbone interact. energy: -0.116 local terms energy: -124.018954 where: bonds (distance) C4'-P energy: -24.681 bonds (distance) P-C4' energy: -27.954 flat angles C4'-P-C4' energy: -26.637 flat angles P-C4'-P energy: -18.683 tors. eta vs tors. theta energy: -26.064 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: 8 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -321.252300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.252300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.301306 (E_RNA) where: Base-Base interactions energy: -212.618 where: short stacking energy: -91.237 Base-Backbone interact. energy: -0.531 local terms energy: -108.151538 where: bonds (distance) C4'-P energy: -27.341 bonds (distance) P-C4' energy: -26.003 flat angles C4'-P-C4' energy: -22.534 flat angles P-C4'-P energy: -16.871 tors. eta vs tors. theta energy: -15.403 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -270.651405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.651405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.714105 (E_RNA) where: Base-Base interactions energy: -176.022 where: short stacking energy: -84.886 Base-Backbone interact. energy: -0.688 local terms energy: -94.004742 where: bonds (distance) C4'-P energy: -16.483 bonds (distance) P-C4' energy: -18.011 flat angles C4'-P-C4' energy: -28.960 flat angles P-C4'-P energy: -18.227 tors. eta vs tors. theta energy: -12.324 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: 3 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -495.785633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.785633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.785633 (E_RNA) where: Base-Base interactions energy: -336.697 where: short stacking energy: -160.909 Base-Backbone interact. energy: -0.061 local terms energy: -159.027654 where: bonds (distance) C4'-P energy: -24.784 bonds (distance) P-C4' energy: -28.081 flat angles C4'-P-C4' energy: -33.504 flat angles P-C4'-P energy: -23.712 tors. eta vs tors. theta energy: -48.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -476.337489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.337489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.431121 (E_RNA) where: Base-Base interactions energy: -327.295 where: short stacking energy: -147.180 Base-Backbone interact. energy: -0.201 local terms energy: -148.935152 where: bonds (distance) C4'-P energy: -23.277 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -32.504 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -42.354 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -483.563253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.563253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.671402 (E_RNA) where: Base-Base interactions energy: -345.754 where: short stacking energy: -156.962 Base-Backbone interact. energy: -0.008 local terms energy: -137.908855 where: bonds (distance) C4'-P energy: -21.839 bonds (distance) P-C4' energy: -21.980 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -17.331 tors. eta vs tors. theta energy: -46.201 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -461.912591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.912591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.929769 (E_RNA) where: Base-Base interactions energy: -309.585 where: short stacking energy: -150.405 Base-Backbone interact. energy: 0.027 local terms energy: -152.372123 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -28.385 flat angles C4'-P-C4' energy: -31.589 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -45.874 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -461.138135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.138135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.239446 (E_RNA) where: Base-Base interactions energy: -311.205 where: short stacking energy: -145.664 Base-Backbone interact. energy: -0.286 local terms energy: -149.747985 where: bonds (distance) C4'-P energy: -23.069 bonds (distance) P-C4' energy: -23.797 flat angles C4'-P-C4' energy: -31.027 flat angles P-C4'-P energy: -26.429 tors. eta vs tors. theta energy: -45.426 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: 1 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -408.733745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.733745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.875602 (E_RNA) where: Base-Base interactions energy: -264.981 where: short stacking energy: -124.969 Base-Backbone interact. energy: -1.451 local terms energy: -142.442957 where: bonds (distance) C4'-P energy: -26.597 bonds (distance) P-C4' energy: -30.716 flat angles C4'-P-C4' energy: -28.268 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: -36.828 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: 5 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -359.076795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.076795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.313563 (E_RNA) where: Base-Base interactions energy: -234.065 where: short stacking energy: -117.210 Base-Backbone interact. energy: -0.289 local terms energy: -124.959454 where: bonds (distance) C4'-P energy: -24.729 bonds (distance) P-C4' energy: -26.867 flat angles C4'-P-C4' energy: -23.383 flat angles P-C4'-P energy: -16.304 tors. eta vs tors. theta energy: -33.676 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -366.251848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.251848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.405723 (E_RNA) where: Base-Base interactions energy: -242.636 where: short stacking energy: -107.903 Base-Backbone interact. energy: -0.113 local terms energy: -123.656274 where: bonds (distance) C4'-P energy: -22.932 bonds (distance) P-C4' energy: -21.878 flat angles C4'-P-C4' energy: -29.309 flat angles P-C4'-P energy: -21.146 tors. eta vs tors. theta energy: -28.391 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -318.432033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.432033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.584196 (E_RNA) where: Base-Base interactions energy: -208.660 where: short stacking energy: -85.113 Base-Backbone interact. energy: -0.465 local terms energy: -109.459872 where: bonds (distance) C4'-P energy: -21.449 bonds (distance) P-C4' energy: -20.474 flat angles C4'-P-C4' energy: -29.625 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -16.061 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: 326 Temperature: 1.350000 Total energy: -270.302997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.302997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.442813 (E_RNA) where: Base-Base interactions energy: -173.789 where: short stacking energy: -73.934 Base-Backbone interact. energy: -0.320 local terms energy: -96.333317 where: bonds (distance) C4'-P energy: -19.280 bonds (distance) P-C4' energy: -24.098 flat angles C4'-P-C4' energy: -23.428 flat angles P-C4'-P energy: -10.512 tors. eta vs tors. theta energy: -19.015 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: 3 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -491.523871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.523871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.538333 (E_RNA) where: Base-Base interactions energy: -327.128 where: short stacking energy: -148.656 Base-Backbone interact. energy: -0.907 local terms energy: -163.503160 where: bonds (distance) C4'-P energy: -29.108 bonds (distance) P-C4' energy: -27.788 flat angles C4'-P-C4' energy: -32.357 flat angles P-C4'-P energy: -28.142 tors. eta vs tors. theta energy: -46.109 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: 327 Temperature: 0.950000 Total energy: -483.234295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.234295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.234295 (E_RNA) where: Base-Base interactions energy: -329.833 where: short stacking energy: -152.667 Base-Backbone interact. energy: -0.037 local terms energy: -153.363853 where: bonds (distance) C4'-P energy: -28.220 bonds (distance) P-C4' energy: -23.193 flat angles C4'-P-C4' energy: -32.171 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -46.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -465.447341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.447341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.677623 (E_RNA) where: Base-Base interactions energy: -310.811 where: short stacking energy: -141.061 Base-Backbone interact. energy: -0.009 local terms energy: -154.858067 where: bonds (distance) C4'-P energy: -26.010 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -34.054 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: -47.053 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -471.708496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.708496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.813110 (E_RNA) where: Base-Base interactions energy: -332.981 where: short stacking energy: -151.630 Base-Backbone interact. energy: -0.010 local terms energy: -138.821362 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -15.761 flat angles C4'-P-C4' energy: -28.853 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -47.068 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: 327 Temperature: 1.100000 Total energy: -469.300146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.300146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.332853 (E_RNA) where: Base-Base interactions energy: -318.941 where: short stacking energy: -145.181 Base-Backbone interact. energy: -0.004 local terms energy: -150.387764 where: bonds (distance) C4'-P energy: -25.181 bonds (distance) P-C4' energy: -28.359 flat angles C4'-P-C4' energy: -30.474 flat angles P-C4'-P energy: -19.213 tors. eta vs tors. theta energy: -47.160 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: 1 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -398.680383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.680383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.825457 (E_RNA) where: Base-Base interactions energy: -268.723 where: short stacking energy: -125.027 Base-Backbone interact. energy: -0.417 local terms energy: -129.685876 where: bonds (distance) C4'-P energy: -18.077 bonds (distance) P-C4' energy: -28.075 flat angles C4'-P-C4' energy: -25.921 flat angles P-C4'-P energy: -18.089 tors. eta vs tors. theta energy: -39.524 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: 327 Temperature: 1.200000 Total energy: -326.357734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.357734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.367420 (E_RNA) where: Base-Base interactions energy: -211.591 where: short stacking energy: -96.670 Base-Backbone interact. energy: -0.189 local terms energy: -114.587757 where: bonds (distance) C4'-P energy: -25.745 bonds (distance) P-C4' energy: -23.850 flat angles C4'-P-C4' energy: -27.566 flat angles P-C4'-P energy: -17.181 tors. eta vs tors. theta energy: -20.244 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -327.052617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.052617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.271320 (E_RNA) where: Base-Base interactions energy: -223.325 where: short stacking energy: -101.874 Base-Backbone interact. energy: -0.741 local terms energy: -103.205003 where: bonds (distance) C4'-P energy: -20.116 bonds (distance) P-C4' energy: -22.250 flat angles C4'-P-C4' energy: -24.888 flat angles P-C4'-P energy: -12.601 tors. eta vs tors. theta energy: -23.349 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: 9 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -358.860458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.860458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.054716 (E_RNA) where: Base-Base interactions energy: -250.610 where: short stacking energy: -112.156 Base-Backbone interact. energy: -0.177 local terms energy: -108.267467 where: bonds (distance) C4'-P energy: -21.110 bonds (distance) P-C4' energy: -26.773 flat angles C4'-P-C4' energy: -19.074 flat angles P-C4'-P energy: -14.832 tors. eta vs tors. theta energy: -26.478 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: 7 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -294.042796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.042796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.045597 (E_RNA) where: Base-Base interactions energy: -184.957 where: short stacking energy: -90.348 Base-Backbone interact. energy: 0.500 local terms energy: -109.588610 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -25.139 flat angles C4'-P-C4' energy: -26.800 flat angles P-C4'-P energy: -15.199 tors. eta vs tors. theta energy: -17.885 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: 328 Temperature: 0.900000 Total energy: -500.015444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.015444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.042094 (E_RNA) where: Base-Base interactions energy: -340.665 where: short stacking energy: -161.139 Base-Backbone interact. energy: -0.280 local terms energy: -159.097037 where: bonds (distance) C4'-P energy: -24.089 bonds (distance) P-C4' energy: -28.819 flat angles C4'-P-C4' energy: -32.583 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -48.930 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: 328 Temperature: 0.950000 Total energy: -475.561385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.561385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.561385 (E_RNA) where: Base-Base interactions energy: -319.686 where: short stacking energy: -146.534 Base-Backbone interact. energy: -0.132 local terms energy: -155.743854 where: bonds (distance) C4'-P energy: -30.111 bonds (distance) P-C4' energy: -25.642 flat angles C4'-P-C4' energy: -34.968 flat angles P-C4'-P energy: -21.366 tors. eta vs tors. theta energy: -43.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -473.397244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.397244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.446982 (E_RNA) where: Base-Base interactions energy: -325.952 where: short stacking energy: -145.962 Base-Backbone interact. energy: -0.607 local terms energy: -146.888725 where: bonds (distance) C4'-P energy: -21.208 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -31.910 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -44.195 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -465.605634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.605634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.637838 (E_RNA) where: Base-Base interactions energy: -319.041 where: short stacking energy: -149.944 Base-Backbone interact. energy: -0.243 local terms energy: -146.353908 where: bonds (distance) C4'-P energy: -21.551 bonds (distance) P-C4' energy: -25.558 flat angles C4'-P-C4' energy: -31.528 flat angles P-C4'-P energy: -24.060 tors. eta vs tors. theta energy: -43.657 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: 6 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -452.167633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.167633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.263905 (E_RNA) where: Base-Base interactions energy: -308.324 where: short stacking energy: -138.116 Base-Backbone interact. energy: -0.316 local terms energy: -143.624147 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -29.558 flat angles C4'-P-C4' energy: -30.975 flat angles P-C4'-P energy: -17.267 tors. eta vs tors. theta energy: -40.268 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: 1 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -393.791481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.791481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.048714 (E_RNA) where: Base-Base interactions energy: -268.206 where: short stacking energy: -126.315 Base-Backbone interact. energy: -0.291 local terms energy: -125.551138 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -19.955 flat angles C4'-P-C4' energy: -31.766 flat angles P-C4'-P energy: -16.948 tors. eta vs tors. theta energy: -34.039 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -365.757749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.757749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.815638 (E_RNA) where: Base-Base interactions energy: -235.850 where: short stacking energy: -109.029 Base-Backbone interact. energy: -0.658 local terms energy: -129.306832 where: bonds (distance) C4'-P energy: -20.152 bonds (distance) P-C4' energy: -26.178 flat angles C4'-P-C4' energy: -27.419 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -32.440 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: 5 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -300.120471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.120471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.170645 (E_RNA) where: Base-Base interactions energy: -186.494 where: short stacking energy: -86.487 Base-Backbone interact. energy: -0.304 local terms energy: -113.372762 where: bonds (distance) C4'-P energy: -24.353 bonds (distance) P-C4' energy: -28.328 flat angles C4'-P-C4' energy: -24.172 flat angles P-C4'-P energy: -16.604 tors. eta vs tors. theta energy: -19.916 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: 7 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -288.902213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.902213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.239141 (E_RNA) where: Base-Base interactions energy: -190.969 where: short stacking energy: -84.564 Base-Backbone interact. energy: 2.459 local terms energy: -100.728583 where: bonds (distance) C4'-P energy: -24.327 bonds (distance) P-C4' energy: -24.781 flat angles C4'-P-C4' energy: -26.117 flat angles P-C4'-P energy: -8.843 tors. eta vs tors. theta energy: -16.660 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -319.756740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.756740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.022270 (E_RNA) where: Base-Base interactions energy: -215.762 where: short stacking energy: -97.550 Base-Backbone interact. energy: -0.061 local terms energy: -104.198658 where: bonds (distance) C4'-P energy: -20.397 bonds (distance) P-C4' energy: -21.911 flat angles C4'-P-C4' energy: -22.792 flat angles P-C4'-P energy: -10.844 tors. eta vs tors. theta energy: -28.255 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -491.438978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.438978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.449334 (E_RNA) where: Base-Base interactions energy: -345.365 where: short stacking energy: -151.277 Base-Backbone interact. energy: -0.029 local terms energy: -146.055621 where: bonds (distance) C4'-P energy: -20.357 bonds (distance) P-C4' energy: -29.843 flat angles C4'-P-C4' energy: -29.434 flat angles P-C4'-P energy: -21.553 tors. eta vs tors. theta energy: -44.869 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: 329 Temperature: 0.950000 Total energy: -474.424247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.424247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.424247 (E_RNA) where: Base-Base interactions energy: -328.135 where: short stacking energy: -154.829 Base-Backbone interact. energy: -0.373 local terms energy: -145.916511 where: bonds (distance) C4'-P energy: -22.462 bonds (distance) P-C4' energy: -26.147 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -23.099 tors. eta vs tors. theta energy: -43.725 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: 3, replica: 10 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -462.742346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.742346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.742346 (E_RNA) where: Base-Base interactions energy: -322.659 where: short stacking energy: -147.155 Base-Backbone interact. energy: -0.219 local terms energy: -139.864244 where: bonds (distance) C4'-P energy: -28.484 bonds (distance) P-C4' energy: -21.386 flat angles C4'-P-C4' energy: -26.489 flat angles P-C4'-P energy: -19.206 tors. eta vs tors. theta energy: -44.298 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: 4, replica: 6 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -464.816550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.816550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.853088 (E_RNA) where: Base-Base interactions energy: -313.196 where: short stacking energy: -144.335 Base-Backbone interact. energy: -0.894 local terms energy: -150.763031 where: bonds (distance) C4'-P energy: -28.796 bonds (distance) P-C4' energy: -23.522 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -19.623 tors. eta vs tors. theta energy: -46.106 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: 329 Temperature: 1.100000 Total energy: -457.496361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.496361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.496361 (E_RNA) where: Base-Base interactions energy: -307.925 where: short stacking energy: -144.905 Base-Backbone interact. energy: -0.293 local terms energy: -149.278236 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -31.474 flat angles C4'-P-C4' energy: -28.652 flat angles P-C4'-P energy: -21.077 tors. eta vs tors. theta energy: -45.447 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -344.674140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.674140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.743782 (E_RNA) where: Base-Base interactions energy: -227.553 where: short stacking energy: -107.639 Base-Backbone interact. energy: -1.116 local terms energy: -116.075474 where: bonds (distance) C4'-P energy: -19.120 bonds (distance) P-C4' energy: -27.523 flat angles C4'-P-C4' energy: -26.558 flat angles P-C4'-P energy: -18.029 tors. eta vs tors. theta energy: -24.845 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: 329 Temperature: 1.200000 Total energy: -388.940899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.940899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.245193 (E_RNA) where: Base-Base interactions energy: -268.931 where: short stacking energy: -122.346 Base-Backbone interact. energy: -0.195 local terms energy: -120.119077 where: bonds (distance) C4'-P energy: -27.316 bonds (distance) P-C4' energy: -19.728 flat angles C4'-P-C4' energy: -24.806 flat angles P-C4'-P energy: -11.473 tors. eta vs tors. theta energy: -36.796 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: 8, replica: 7 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -292.782147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.782147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.943952 (E_RNA) where: Base-Base interactions energy: -178.250 where: short stacking energy: -78.200 Base-Backbone interact. energy: 1.847 local terms energy: -116.540421 where: bonds (distance) C4'-P energy: -23.550 bonds (distance) P-C4' energy: -23.966 flat angles C4'-P-C4' energy: -32.705 flat angles P-C4'-P energy: -16.834 tors. eta vs tors. theta energy: -19.486 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: 5 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -297.962067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.962067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.009090 (E_RNA) where: Base-Base interactions energy: -181.895 where: short stacking energy: -87.708 Base-Backbone interact. energy: -0.365 local terms energy: -115.748421 where: bonds (distance) C4'-P energy: -22.923 bonds (distance) P-C4' energy: -26.814 flat angles C4'-P-C4' energy: -23.251 flat angles P-C4'-P energy: -21.609 tors. eta vs tors. theta energy: -21.151 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -325.142720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.142720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.212892 (E_RNA) where: Base-Base interactions energy: -215.875 where: short stacking energy: -90.311 Base-Backbone interact. energy: -0.936 local terms energy: -108.401932 where: bonds (distance) C4'-P energy: -28.005 bonds (distance) P-C4' energy: -14.666 flat angles C4'-P-C4' energy: -24.640 flat angles P-C4'-P energy: -19.663 tors. eta vs tors. theta energy: -21.427 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: 330 Temperature: 0.900000 Total energy: -493.716109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.716109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.788269 (E_RNA) where: Base-Base interactions energy: -335.451 where: short stacking energy: -150.895 Base-Backbone interact. energy: 0.057 local terms energy: -158.393989 where: bonds (distance) C4'-P energy: -29.418 bonds (distance) P-C4' energy: -27.944 flat angles C4'-P-C4' energy: -30.508 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -47.520 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: 4 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -458.330756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.330756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.408096 (E_RNA) where: Base-Base interactions energy: -329.247 where: short stacking energy: -142.224 Base-Backbone interact. energy: 0.899 local terms energy: -130.060581 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -24.358 flat angles C4'-P-C4' energy: -25.608 flat angles P-C4'-P energy: -17.246 tors. eta vs tors. theta energy: -40.219 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: 6 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -470.256040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.256040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.343950 (E_RNA) where: Base-Base interactions energy: -321.723 where: short stacking energy: -147.194 Base-Backbone interact. energy: -0.225 local terms energy: -148.396466 where: bonds (distance) C4'-P energy: -19.750 bonds (distance) P-C4' energy: -31.450 flat angles C4'-P-C4' energy: -32.765 flat angles P-C4'-P energy: -21.645 tors. eta vs tors. theta energy: -42.787 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: 10 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -452.345837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.345837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.667505 (E_RNA) where: Base-Base interactions energy: -304.829 where: short stacking energy: -143.652 Base-Backbone interact. energy: -0.022 local terms energy: -147.816930 where: bonds (distance) C4'-P energy: -24.022 bonds (distance) P-C4' energy: -30.562 flat angles C4'-P-C4' energy: -31.854 flat angles P-C4'-P energy: -17.727 tors. eta vs tors. theta energy: -43.652 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: 5, replica: 2 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -459.633142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.633142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.653086 (E_RNA) where: Base-Base interactions energy: -308.804 where: short stacking energy: -142.565 Base-Backbone interact. energy: -0.601 local terms energy: -150.248619 where: bonds (distance) C4'-P energy: -26.568 bonds (distance) P-C4' energy: -26.149 flat angles C4'-P-C4' energy: -33.357 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: -44.214 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -402.499133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.499133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.574498 (E_RNA) where: Base-Base interactions energy: -266.306 where: short stacking energy: -121.935 Base-Backbone interact. energy: -0.739 local terms energy: -135.530306 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -32.415 flat angles C4'-P-C4' energy: -25.892 flat angles P-C4'-P energy: -17.728 tors. eta vs tors. theta energy: -35.131 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: 330 Temperature: 1.200000 Total energy: -333.717304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.717304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.728721 (E_RNA) where: Base-Base interactions energy: -214.742 where: short stacking energy: -102.061 Base-Backbone interact. energy: -0.342 local terms energy: -118.644180 where: bonds (distance) C4'-P energy: -20.102 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -27.107 flat angles P-C4'-P energy: -11.614 tors. eta vs tors. theta energy: -32.605 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -385.260398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.260398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.269318 (E_RNA) where: Base-Base interactions energy: -254.972 where: short stacking energy: -108.821 Base-Backbone interact. energy: -0.539 local terms energy: -129.758471 where: bonds (distance) C4'-P energy: -26.683 bonds (distance) P-C4' energy: -25.740 flat angles C4'-P-C4' energy: -26.457 flat angles P-C4'-P energy: -17.011 tors. eta vs tors. theta energy: -33.867 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -367.411476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.411476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.411476 (E_RNA) where: Base-Base interactions energy: -256.307 where: short stacking energy: -115.665 Base-Backbone interact. energy: -0.276 local terms energy: -110.828242 where: bonds (distance) C4'-P energy: -21.928 bonds (distance) P-C4' energy: -23.741 flat angles C4'-P-C4' energy: -27.871 flat angles P-C4'-P energy: -14.403 tors. eta vs tors. theta energy: -22.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -292.891811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.891811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.171117 (E_RNA) where: Base-Base interactions energy: -186.764 where: short stacking energy: -88.982 Base-Backbone interact. energy: -0.276 local terms energy: -106.131631 where: bonds (distance) C4'-P energy: -23.959 bonds (distance) P-C4' energy: -21.383 flat angles C4'-P-C4' energy: -22.108 flat angles P-C4'-P energy: -15.643 tors. eta vs tors. theta energy: -23.039 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -489.641531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.641531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.712265 (E_RNA) where: Base-Base interactions energy: -334.113 where: short stacking energy: -154.811 Base-Backbone interact. energy: -0.016 local terms energy: -155.583147 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -26.934 flat angles C4'-P-C4' energy: -33.250 flat angles P-C4'-P energy: -24.657 tors. eta vs tors. theta energy: -45.311 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -481.721354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.721354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.924238 (E_RNA) where: Base-Base interactions energy: -331.801 where: short stacking energy: -153.070 Base-Backbone interact. energy: -0.005 local terms energy: -150.118171 where: bonds (distance) C4'-P energy: -25.422 bonds (distance) P-C4' energy: -27.067 flat angles C4'-P-C4' energy: -30.822 flat angles P-C4'-P energy: -24.744 tors. eta vs tors. theta energy: -42.064 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: 4 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -483.908185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.908185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.961801 (E_RNA) where: Base-Base interactions energy: -331.756 where: short stacking energy: -155.233 Base-Backbone interact. energy: -0.243 local terms energy: -151.962552 where: bonds (distance) C4'-P energy: -29.924 bonds (distance) P-C4' energy: -25.575 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -19.671 tors. eta vs tors. theta energy: -44.279 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: 331 Temperature: 1.050000 Total energy: -472.104956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.104956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.145345 (E_RNA) where: Base-Base interactions energy: -327.570 where: short stacking energy: -148.369 Base-Backbone interact. energy: -0.292 local terms energy: -144.283923 where: bonds (distance) C4'-P energy: -22.042 bonds (distance) P-C4' energy: -28.531 flat angles C4'-P-C4' energy: -27.637 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -44.349 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: 2 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -414.609706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.609706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.682821 (E_RNA) where: Base-Base interactions energy: -274.842 where: short stacking energy: -126.113 Base-Backbone interact. energy: -0.494 local terms energy: -139.346598 where: bonds (distance) C4'-P energy: -28.605 bonds (distance) P-C4' energy: -31.821 flat angles C4'-P-C4' energy: -33.068 flat angles P-C4'-P energy: -12.636 tors. eta vs tors. theta energy: -33.216 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -394.427959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.427959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.600664 (E_RNA) where: Base-Base interactions energy: -279.119 where: short stacking energy: -127.953 Base-Backbone interact. energy: -0.255 local terms energy: -115.226440 where: bonds (distance) C4'-P energy: -23.412 bonds (distance) P-C4' energy: -21.701 flat angles C4'-P-C4' energy: -21.050 flat angles P-C4'-P energy: -10.730 tors. eta vs tors. theta energy: -38.333 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -398.319669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.319669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.389784 (E_RNA) where: Base-Base interactions energy: -266.788 where: short stacking energy: -125.074 Base-Backbone interact. energy: -0.245 local terms energy: -131.357466 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -23.219 flat angles C4'-P-C4' energy: -25.855 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: -36.324 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: 9 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -387.917810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.917810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.932848 (E_RNA) where: Base-Base interactions energy: -264.210 where: short stacking energy: -117.935 Base-Backbone interact. energy: 2.094 local terms energy: -125.816473 where: bonds (distance) C4'-P energy: -20.320 bonds (distance) P-C4' energy: -25.066 flat angles C4'-P-C4' energy: -28.318 flat angles P-C4'-P energy: -18.607 tors. eta vs tors. theta energy: -33.506 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: 331 Temperature: 1.300000 Total energy: -341.376337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.376337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.388814 (E_RNA) where: Base-Base interactions energy: -225.844 where: short stacking energy: -98.100 Base-Backbone interact. energy: -0.160 local terms energy: -115.384738 where: bonds (distance) C4'-P energy: -16.071 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -25.529 flat angles P-C4'-P energy: -19.453 tors. eta vs tors. theta energy: -28.855 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: 5 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -305.511460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.511460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.511460 (E_RNA) where: Base-Base interactions energy: -205.094 where: short stacking energy: -84.229 Base-Backbone interact. energy: -0.025 local terms energy: -100.392356 where: bonds (distance) C4'-P energy: -26.923 bonds (distance) P-C4' energy: -25.437 flat angles C4'-P-C4' energy: -23.032 flat angles P-C4'-P energy: -13.196 tors. eta vs tors. theta energy: -11.805 Dist. restrs. and SS energy: 0.000 (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: 332 Temperature: 0.900000 Total energy: -496.417294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.417294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.489212 (E_RNA) where: Base-Base interactions energy: -340.085 where: short stacking energy: -154.652 Base-Backbone interact. energy: -0.315 local terms energy: -156.088973 where: bonds (distance) C4'-P energy: -29.560 bonds (distance) P-C4' energy: -27.000 flat angles C4'-P-C4' energy: -27.926 flat angles P-C4'-P energy: -25.061 tors. eta vs tors. theta energy: -46.542 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -474.327758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.327758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.364129 (E_RNA) where: Base-Base interactions energy: -335.399 where: short stacking energy: -150.238 Base-Backbone interact. energy: -0.075 local terms energy: -138.889778 where: bonds (distance) C4'-P energy: -23.472 bonds (distance) P-C4' energy: -21.784 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -17.537 tors. eta vs tors. theta energy: -45.577 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: 332 Temperature: 1.000000 Total energy: -476.751872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.751872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.817466 (E_RNA) where: Base-Base interactions energy: -322.875 where: short stacking energy: -151.587 Base-Backbone interact. energy: -0.080 local terms energy: -153.862873 where: bonds (distance) C4'-P energy: -29.210 bonds (distance) P-C4' energy: -26.775 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -48.842 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: 4 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -475.604929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.604929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.665194 (E_RNA) where: Base-Base interactions energy: -328.977 where: short stacking energy: -154.017 Base-Backbone interact. energy: -0.006 local terms energy: -146.682328 where: bonds (distance) C4'-P energy: -21.936 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -21.696 tors. eta vs tors. theta energy: -45.867 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: 2 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -423.182613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.182613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.205225 (E_RNA) where: Base-Base interactions energy: -286.628 where: short stacking energy: -120.452 Base-Backbone interact. energy: -0.700 local terms energy: -135.877043 where: bonds (distance) C4'-P energy: -31.661 bonds (distance) P-C4' energy: -28.369 flat angles C4'-P-C4' energy: -25.092 flat angles P-C4'-P energy: -16.268 tors. eta vs tors. theta energy: -34.487 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -375.871882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.871882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.888592 (E_RNA) where: Base-Base interactions energy: -250.927 where: short stacking energy: -105.468 Base-Backbone interact. energy: -0.697 local terms energy: -124.264394 where: bonds (distance) C4'-P energy: -25.315 bonds (distance) P-C4' energy: -28.047 flat angles C4'-P-C4' energy: -26.278 flat angles P-C4'-P energy: -19.528 tors. eta vs tors. theta energy: -25.096 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -401.920875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.920875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.944480 (E_RNA) where: Base-Base interactions energy: -275.043 where: short stacking energy: -125.235 Base-Backbone interact. energy: -0.261 local terms energy: -126.640805 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -29.644 flat angles C4'-P-C4' energy: -28.508 flat angles P-C4'-P energy: -15.424 tors. eta vs tors. theta energy: -31.422 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -365.045558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.045558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.375400 (E_RNA) where: Base-Base interactions energy: -255.269 where: short stacking energy: -112.457 Base-Backbone interact. energy: -0.225 local terms energy: -109.880617 where: bonds (distance) C4'-P energy: -21.686 bonds (distance) P-C4' energy: -25.273 flat angles C4'-P-C4' energy: -26.259 flat angles P-C4'-P energy: -12.878 tors. eta vs tors. theta energy: -23.784 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: 9, replica: 5 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -317.765279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.765279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.988865 (E_RNA) where: Base-Base interactions energy: -211.033 where: short stacking energy: -99.892 Base-Backbone interact. energy: -0.115 local terms energy: -106.840679 where: bonds (distance) C4'-P energy: -21.186 bonds (distance) P-C4' energy: -24.004 flat angles C4'-P-C4' energy: -21.105 flat angles P-C4'-P energy: -16.022 tors. eta vs tors. theta energy: -24.523 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: 1 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -309.185011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.185011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.340734 (E_RNA) where: Base-Base interactions energy: -198.149 where: short stacking energy: -88.930 Base-Backbone interact. energy: -0.507 local terms energy: -110.684596 where: bonds (distance) C4'-P energy: -16.990 bonds (distance) P-C4' energy: -30.590 flat angles C4'-P-C4' energy: -21.306 flat angles P-C4'-P energy: -16.598 tors. eta vs tors. theta energy: -25.200 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: 3 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -495.126311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.126311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.206259 (E_RNA) where: Base-Base interactions energy: -341.427 where: short stacking energy: -156.301 Base-Backbone interact. energy: -0.013 local terms energy: -153.767084 where: bonds (distance) C4'-P energy: -21.413 bonds (distance) P-C4' energy: -31.968 flat angles C4'-P-C4' energy: -32.380 flat angles P-C4'-P energy: -20.869 tors. eta vs tors. theta energy: -47.137 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -475.126812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.126812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.138832 (E_RNA) where: Base-Base interactions energy: -326.271 where: short stacking energy: -147.081 Base-Backbone interact. energy: -0.876 local terms energy: -147.992013 where: bonds (distance) C4'-P energy: -26.422 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -20.002 tors. eta vs tors. theta energy: -42.271 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: 333 Temperature: 1.000000 Total energy: -480.581077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.581077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.583101 (E_RNA) where: Base-Base interactions energy: -332.232 where: short stacking energy: -149.733 Base-Backbone interact. energy: -0.113 local terms energy: -148.238751 where: bonds (distance) C4'-P energy: -28.017 bonds (distance) P-C4' energy: -30.297 flat angles C4'-P-C4' energy: -30.214 flat angles P-C4'-P energy: -17.295 tors. eta vs tors. theta energy: -42.417 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: 333 Temperature: 1.050000 Total energy: -440.968664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.968664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.233695 (E_RNA) where: Base-Base interactions energy: -300.436 where: short stacking energy: -132.201 Base-Backbone interact. energy: -0.487 local terms energy: -140.310234 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -28.649 flat angles C4'-P-C4' energy: -26.947 flat angles P-C4'-P energy: -19.502 tors. eta vs tors. theta energy: -38.530 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -406.901028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.901028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.359108 (E_RNA) where: Base-Base interactions energy: -275.336 where: short stacking energy: -120.571 Base-Backbone interact. energy: -0.225 local terms energy: -131.797680 where: bonds (distance) C4'-P energy: -25.475 bonds (distance) P-C4' energy: -22.861 flat angles C4'-P-C4' energy: -30.110 flat angles P-C4'-P energy: -20.682 tors. eta vs tors. theta energy: -32.670 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: 6, replica: 7 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -406.214328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.214328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.386963 (E_RNA) where: Base-Base interactions energy: -270.928 where: short stacking energy: -118.840 Base-Backbone interact. energy: -0.067 local terms energy: -135.392018 where: bonds (distance) C4'-P energy: -27.153 bonds (distance) P-C4' energy: -25.666 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -18.440 tors. eta vs tors. theta energy: -34.369 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -390.687476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.687476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.857964 (E_RNA) where: Base-Base interactions energy: -267.463 where: short stacking energy: -119.983 Base-Backbone interact. energy: -0.087 local terms energy: -123.307575 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -27.276 flat angles C4'-P-C4' energy: -28.317 flat angles P-C4'-P energy: -11.311 tors. eta vs tors. theta energy: -32.951 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: 8, replica: 9 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -354.184574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.184574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.280266 (E_RNA) where: Base-Base interactions energy: -244.621 where: short stacking energy: -112.002 Base-Backbone interact. energy: 0.045 local terms energy: -109.703395 where: bonds (distance) C4'-P energy: -29.143 bonds (distance) P-C4' energy: -22.724 flat angles C4'-P-C4' energy: -22.575 flat angles P-C4'-P energy: -8.491 tors. eta vs tors. theta energy: -26.771 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: 5 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -267.822036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.822036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.929881 (E_RNA) where: Base-Base interactions energy: -166.254 where: short stacking energy: -75.050 Base-Backbone interact. energy: -0.132 local terms energy: -101.544339 where: bonds (distance) C4'-P energy: -26.695 bonds (distance) P-C4' energy: -28.264 flat angles C4'-P-C4' energy: -23.722 flat angles P-C4'-P energy: -9.613 tors. eta vs tors. theta energy: -13.251 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -282.882477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.882477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.952215 (E_RNA) where: Base-Base interactions energy: -184.343 where: short stacking energy: -78.086 Base-Backbone interact. energy: -0.346 local terms energy: -98.262981 where: bonds (distance) C4'-P energy: -29.797 bonds (distance) P-C4' energy: -18.277 flat angles C4'-P-C4' energy: -18.519 flat angles P-C4'-P energy: -13.330 tors. eta vs tors. theta energy: -18.340 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: 334 Temperature: 0.900000 Total energy: -491.627932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.627932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.780404 (E_RNA) where: Base-Base interactions energy: -332.889 where: short stacking energy: -152.981 Base-Backbone interact. energy: -0.047 local terms energy: -158.843734 where: bonds (distance) C4'-P energy: -28.023 bonds (distance) P-C4' energy: -31.610 flat angles C4'-P-C4' energy: -30.731 flat angles P-C4'-P energy: -21.937 tors. eta vs tors. theta energy: -46.543 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: 6 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -479.858898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.858898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.879952 (E_RNA) where: Base-Base interactions energy: -327.786 where: short stacking energy: -154.953 Base-Backbone interact. energy: -0.869 local terms energy: -151.225165 where: bonds (distance) C4'-P energy: -28.519 bonds (distance) P-C4' energy: -24.873 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -45.945 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -449.615527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.615527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.002330 (E_RNA) where: Base-Base interactions energy: -313.423 where: short stacking energy: -143.482 Base-Backbone interact. energy: -0.046 local terms energy: -136.533639 where: bonds (distance) C4'-P energy: -28.228 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -21.288 flat angles P-C4'-P energy: -22.366 tors. eta vs tors. theta energy: -39.411 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -427.791623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.791623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.795205 (E_RNA) where: Base-Base interactions energy: -290.638 where: short stacking energy: -137.647 Base-Backbone interact. energy: -0.960 local terms energy: -136.197424 where: bonds (distance) C4'-P energy: -22.651 bonds (distance) P-C4' energy: -26.365 flat angles C4'-P-C4' energy: -27.911 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: -38.535 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: 2 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -412.459073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.459073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.576257 (E_RNA) where: Base-Base interactions energy: -281.038 where: short stacking energy: -133.238 Base-Backbone interact. energy: 0.265 local terms energy: -131.803105 where: bonds (distance) C4'-P energy: -24.232 bonds (distance) P-C4' energy: -22.677 flat angles C4'-P-C4' energy: -28.006 flat angles P-C4'-P energy: -19.514 tors. eta vs tors. theta energy: -37.374 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: 7 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -396.551668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.551668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.637708 (E_RNA) where: Base-Base interactions energy: -266.469 where: short stacking energy: -124.600 Base-Backbone interact. energy: -0.113 local terms energy: -130.055517 where: bonds (distance) C4'-P energy: -19.776 bonds (distance) P-C4' energy: -29.809 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -18.842 tors. eta vs tors. theta energy: -31.830 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -405.850917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.850917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.010203 (E_RNA) where: Base-Base interactions energy: -284.153 where: short stacking energy: -128.354 Base-Backbone interact. energy: -0.562 local terms energy: -121.295459 where: bonds (distance) C4'-P energy: -16.496 bonds (distance) P-C4' energy: -22.684 flat angles C4'-P-C4' energy: -30.010 flat angles P-C4'-P energy: -14.937 tors. eta vs tors. theta energy: -37.168 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: 334 Temperature: 1.250000 Total energy: -378.011220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.011220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.039163 (E_RNA) where: Base-Base interactions energy: -247.282 where: short stacking energy: -105.620 Base-Backbone interact. energy: 0.118 local terms energy: -130.875191 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -29.942 flat angles C4'-P-C4' energy: -27.328 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -27.481 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: 1 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -309.200911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.200911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.399833 (E_RNA) where: Base-Base interactions energy: -206.957 where: short stacking energy: -91.291 Base-Backbone interact. energy: -0.680 local terms energy: -101.762862 where: bonds (distance) C4'-P energy: -22.874 bonds (distance) P-C4' energy: -20.045 flat angles C4'-P-C4' energy: -23.922 flat angles P-C4'-P energy: -13.066 tors. eta vs tors. theta energy: -21.857 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -263.583606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.583606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.583606 (E_RNA) where: Base-Base interactions energy: -174.007 where: short stacking energy: -71.902 Base-Backbone interact. energy: -0.514 local terms energy: -89.063176 where: bonds (distance) C4'-P energy: -22.141 bonds (distance) P-C4' energy: -19.078 flat angles C4'-P-C4' energy: -21.863 flat angles P-C4'-P energy: -17.604 tors. eta vs tors. theta energy: -8.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -494.950566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.950566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.951197 (E_RNA) where: Base-Base interactions energy: -351.870 where: short stacking energy: -158.982 Base-Backbone interact. energy: -0.281 local terms energy: -142.799932 where: bonds (distance) C4'-P energy: -22.339 bonds (distance) P-C4' energy: -18.533 flat angles C4'-P-C4' energy: -33.947 flat angles P-C4'-P energy: -20.170 tors. eta vs tors. theta energy: -47.812 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: 2, replica: 6 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -482.611523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.611523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.747759 (E_RNA) where: Base-Base interactions energy: -333.177 where: short stacking energy: -156.431 Base-Backbone interact. energy: 0.472 local terms energy: -150.042507 where: bonds (distance) C4'-P energy: -29.066 bonds (distance) P-C4' energy: -27.226 flat angles C4'-P-C4' energy: -28.926 flat angles P-C4'-P energy: -19.626 tors. eta vs tors. theta energy: -45.199 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: 10 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -424.222544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.222544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.370305 (E_RNA) where: Base-Base interactions energy: -292.518 where: short stacking energy: -139.539 Base-Backbone interact. energy: -0.092 local terms energy: -131.760470 where: bonds (distance) C4'-P energy: -20.454 bonds (distance) P-C4' energy: -25.779 flat angles C4'-P-C4' energy: -30.128 flat angles P-C4'-P energy: -20.658 tors. eta vs tors. theta energy: -34.741 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -457.820057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.820057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.072288 (E_RNA) where: Base-Base interactions energy: -319.563 where: short stacking energy: -147.865 Base-Backbone interact. energy: -0.708 local terms energy: -137.802179 where: bonds (distance) C4'-P energy: -20.684 bonds (distance) P-C4' energy: -22.966 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -21.113 tors. eta vs tors. theta energy: -42.487 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: 4 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -417.093606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.093606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.303767 (E_RNA) where: Base-Base interactions energy: -286.230 where: short stacking energy: -132.220 Base-Backbone interact. energy: -0.011 local terms energy: -131.062871 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -25.969 flat angles C4'-P-C4' energy: -25.575 flat angles P-C4'-P energy: -14.406 tors. eta vs tors. theta energy: -39.563 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: 8 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -405.772032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.772032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.903627 (E_RNA) where: Base-Base interactions energy: -270.495 where: short stacking energy: -128.208 Base-Backbone interact. energy: -0.689 local terms energy: -134.719731 where: bonds (distance) C4'-P energy: -28.813 bonds (distance) P-C4' energy: -24.615 flat angles C4'-P-C4' energy: -28.799 flat angles P-C4'-P energy: -17.938 tors. eta vs tors. theta energy: -34.554 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: 7 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -406.126284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.126284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.126464 (E_RNA) where: Base-Base interactions energy: -274.632 where: short stacking energy: -129.437 Base-Backbone interact. energy: -0.044 local terms energy: -131.450557 where: bonds (distance) C4'-P energy: -23.077 bonds (distance) P-C4' energy: -24.228 flat angles C4'-P-C4' energy: -26.214 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -37.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -339.442999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.442999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.442999 (E_RNA) where: Base-Base interactions energy: -225.265 where: short stacking energy: -102.441 Base-Backbone interact. energy: -0.945 local terms energy: -113.232341 where: bonds (distance) C4'-P energy: -25.731 bonds (distance) P-C4' energy: -23.673 flat angles C4'-P-C4' energy: -26.273 flat angles P-C4'-P energy: -15.769 tors. eta vs tors. theta energy: -21.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -285.924165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.924165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.200638 (E_RNA) where: Base-Base interactions energy: -192.518 where: short stacking energy: -90.290 Base-Backbone interact. energy: 1.393 local terms energy: -95.076199 where: bonds (distance) C4'-P energy: -9.455 bonds (distance) P-C4' energy: -15.169 flat angles C4'-P-C4' energy: -29.402 flat angles P-C4'-P energy: -18.717 tors. eta vs tors. theta energy: -22.333 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -301.085162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.085162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.126813 (E_RNA) where: Base-Base interactions energy: -190.382 where: short stacking energy: -81.878 Base-Backbone interact. energy: -0.369 local terms energy: -110.375160 where: bonds (distance) C4'-P energy: -28.174 bonds (distance) P-C4' energy: -22.376 flat angles C4'-P-C4' energy: -25.303 flat angles P-C4'-P energy: -18.585 tors. eta vs tors. theta energy: -15.937 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: 336 Temperature: 0.900000 Total energy: -498.732149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.732149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.789916 (E_RNA) where: Base-Base interactions energy: -337.762 where: short stacking energy: -158.845 Base-Backbone interact. energy: -0.003 local terms energy: -161.025566 where: bonds (distance) C4'-P energy: -30.801 bonds (distance) P-C4' energy: -28.756 flat angles C4'-P-C4' energy: -31.937 flat angles P-C4'-P energy: -22.477 tors. eta vs tors. theta energy: -47.055 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -479.294532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.294532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.336339 (E_RNA) where: Base-Base interactions energy: -337.874 where: short stacking energy: -157.524 Base-Backbone interact. energy: -0.095 local terms energy: -141.367162 where: bonds (distance) C4'-P energy: -18.292 bonds (distance) P-C4' energy: -26.949 flat angles C4'-P-C4' energy: -31.979 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -44.731 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -471.297653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.297653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.403731 (E_RNA) where: Base-Base interactions energy: -321.399 where: short stacking energy: -149.137 Base-Backbone interact. energy: -0.008 local terms energy: -149.995938 where: bonds (distance) C4'-P energy: -24.850 bonds (distance) P-C4' energy: -28.850 flat angles C4'-P-C4' energy: -27.762 flat angles P-C4'-P energy: -25.770 tors. eta vs tors. theta energy: -42.765 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -430.305787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.305787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.466805 (E_RNA) where: Base-Base interactions energy: -285.251 where: short stacking energy: -133.342 Base-Backbone interact. energy: -0.045 local terms energy: -145.170964 where: bonds (distance) C4'-P energy: -24.080 bonds (distance) P-C4' energy: -30.309 flat angles C4'-P-C4' energy: -30.624 flat angles P-C4'-P energy: -21.137 tors. eta vs tors. theta energy: -39.021 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -454.714747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.714747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.763750 (E_RNA) where: Base-Base interactions energy: -309.837 where: short stacking energy: -136.574 Base-Backbone interact. energy: -0.707 local terms energy: -144.220041 where: bonds (distance) C4'-P energy: -24.284 bonds (distance) P-C4' energy: -26.041 flat angles C4'-P-C4' energy: -32.008 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -39.991 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: 336 Temperature: 1.150000 Total energy: -386.412184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.412184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.592188 (E_RNA) where: Base-Base interactions energy: -257.753 where: short stacking energy: -125.666 Base-Backbone interact. energy: -0.102 local terms energy: -128.737354 where: bonds (distance) C4'-P energy: -24.403 bonds (distance) P-C4' energy: -28.560 flat angles C4'-P-C4' energy: -21.306 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: -35.491 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: 7 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -413.069972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.069972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.206917 (E_RNA) where: Base-Base interactions energy: -292.461 where: short stacking energy: -133.408 Base-Backbone interact. energy: -0.099 local terms energy: -120.647548 where: bonds (distance) C4'-P energy: -15.221 bonds (distance) P-C4' energy: -21.617 flat angles C4'-P-C4' energy: -26.961 flat angles P-C4'-P energy: -21.719 tors. eta vs tors. theta energy: -35.130 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: 9 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -399.658287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.658287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.804103 (E_RNA) where: Base-Base interactions energy: -276.943 where: short stacking energy: -121.124 Base-Backbone interact. energy: -0.094 local terms energy: -122.767192 where: bonds (distance) C4'-P energy: -19.461 bonds (distance) P-C4' energy: -24.973 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -19.254 tors. eta vs tors. theta energy: -29.083 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: 1 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -304.371290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.371290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.422242 (E_RNA) where: Base-Base interactions energy: -197.937 where: short stacking energy: -85.356 Base-Backbone interact. energy: -1.471 local terms energy: -105.014475 where: bonds (distance) C4'-P energy: -21.084 bonds (distance) P-C4' energy: -31.197 flat angles C4'-P-C4' energy: -20.446 flat angles P-C4'-P energy: -15.018 tors. eta vs tors. theta energy: -17.269 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: 5 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -270.893606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.893606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.993970 (E_RNA) where: Base-Base interactions energy: -173.495 where: short stacking energy: -75.943 Base-Backbone interact. energy: -0.823 local terms energy: -96.676639 where: bonds (distance) C4'-P energy: -20.180 bonds (distance) P-C4' energy: -26.280 flat angles C4'-P-C4' energy: -26.955 flat angles P-C4'-P energy: -6.662 tors. eta vs tors. theta energy: -16.600 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: 337 Temperature: 0.900000 Total energy: -496.147659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.147659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.153349 (E_RNA) where: Base-Base interactions energy: -337.592 where: short stacking energy: -158.779 Base-Backbone interact. energy: -0.246 local terms energy: -158.314591 where: bonds (distance) C4'-P energy: -28.590 bonds (distance) P-C4' energy: -28.354 flat angles C4'-P-C4' energy: -35.536 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -46.033 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: 337 Temperature: 0.950000 Total energy: -476.087499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.087499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.271470 (E_RNA) where: Base-Base interactions energy: -336.053 where: short stacking energy: -152.081 Base-Backbone interact. energy: -0.009 local terms energy: -140.209224 where: bonds (distance) C4'-P energy: -21.505 bonds (distance) P-C4' energy: -20.645 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -46.116 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: 3, replica: 2 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -459.071989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.071989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.180829 (E_RNA) where: Base-Base interactions energy: -316.186 where: short stacking energy: -139.282 Base-Backbone interact. energy: 1.067 local terms energy: -144.061472 where: bonds (distance) C4'-P energy: -29.455 bonds (distance) P-C4' energy: -24.919 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -18.408 tors. eta vs tors. theta energy: -41.097 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: 8 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -464.222596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.222596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.302677 (E_RNA) where: Base-Base interactions energy: -310.801 where: short stacking energy: -137.038 Base-Backbone interact. energy: 0.186 local terms energy: -153.687269 where: bonds (distance) C4'-P energy: -32.323 bonds (distance) P-C4' energy: -27.491 flat angles C4'-P-C4' energy: -29.862 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -41.895 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: 10 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -444.221124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.221124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.265772 (E_RNA) where: Base-Base interactions energy: -302.145 where: short stacking energy: -135.644 Base-Backbone interact. energy: -0.124 local terms energy: -141.997516 where: bonds (distance) C4'-P energy: -24.444 bonds (distance) P-C4' energy: -25.185 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -18.523 tors. eta vs tors. theta energy: -43.262 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: 7 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -421.114053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.114053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.131730 (E_RNA) where: Base-Base interactions energy: -287.301 where: short stacking energy: -123.983 Base-Backbone interact. energy: -0.032 local terms energy: -133.798524 where: bonds (distance) C4'-P energy: -22.312 bonds (distance) P-C4' energy: -25.955 flat angles C4'-P-C4' energy: -31.059 flat angles P-C4'-P energy: -19.789 tors. eta vs tors. theta energy: -34.684 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -408.756707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.756707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.761606 (E_RNA) where: Base-Base interactions energy: -272.275 where: short stacking energy: -125.707 Base-Backbone interact. energy: -0.136 local terms energy: -136.350452 where: bonds (distance) C4'-P energy: -26.768 bonds (distance) P-C4' energy: -31.969 flat angles C4'-P-C4' energy: -26.360 flat angles P-C4'-P energy: -18.449 tors. eta vs tors. theta energy: -32.804 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -392.625160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.625160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.725997 (E_RNA) where: Base-Base interactions energy: -264.233 where: short stacking energy: -118.971 Base-Backbone interact. energy: 0.158 local terms energy: -128.650902 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -24.767 flat angles P-C4'-P energy: -24.296 tors. eta vs tors. theta energy: -33.959 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: 337 Temperature: 1.300000 Total energy: -316.328141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.328141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.441100 (E_RNA) where: Base-Base interactions energy: -209.811 where: short stacking energy: -96.106 Base-Backbone interact. energy: -0.169 local terms energy: -106.461928 where: bonds (distance) C4'-P energy: -14.456 bonds (distance) P-C4' energy: -20.134 flat angles C4'-P-C4' energy: -26.455 flat angles P-C4'-P energy: -18.728 tors. eta vs tors. theta energy: -26.688 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -327.579550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.579550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.404805 (E_RNA) where: Base-Base interactions energy: -220.413 where: short stacking energy: -104.799 Base-Backbone interact. energy: -0.068 local terms energy: -107.923799 where: bonds (distance) C4'-P energy: -17.892 bonds (distance) P-C4' energy: -16.778 flat angles C4'-P-C4' energy: -24.147 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -26.345 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -487.640580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.640580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.745719 (E_RNA) where: Base-Base interactions energy: -329.517 where: short stacking energy: -152.492 Base-Backbone interact. energy: -0.269 local terms energy: -157.959359 where: bonds (distance) C4'-P energy: -30.116 bonds (distance) P-C4' energy: -29.652 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -45.885 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: 6 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -478.491291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.491291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.516990 (E_RNA) where: Base-Base interactions energy: -332.103 where: short stacking energy: -150.306 Base-Backbone interact. energy: -0.557 local terms energy: -145.857170 where: bonds (distance) C4'-P energy: -29.119 bonds (distance) P-C4' energy: -32.041 flat angles C4'-P-C4' energy: -22.557 flat angles P-C4'-P energy: -17.975 tors. eta vs tors. theta energy: -44.164 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -481.844961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.844961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.890575 (E_RNA) where: Base-Base interactions energy: -329.064 where: short stacking energy: -150.244 Base-Backbone interact. energy: -0.045 local terms energy: -152.781834 where: bonds (distance) C4'-P energy: -23.142 bonds (distance) P-C4' energy: -29.703 flat angles C4'-P-C4' energy: -30.303 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -47.542 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: 338 Temperature: 1.050000 Total energy: -462.902798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.902798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.954510 (E_RNA) where: Base-Base interactions energy: -316.379 where: short stacking energy: -139.949 Base-Backbone interact. energy: -0.513 local terms energy: -146.062165 where: bonds (distance) C4'-P energy: -25.252 bonds (distance) P-C4' energy: -29.711 flat angles C4'-P-C4' energy: -31.576 flat angles P-C4'-P energy: -15.888 tors. eta vs tors. theta energy: -43.635 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -449.892000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.892000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.137148 (E_RNA) where: Base-Base interactions energy: -314.001 where: short stacking energy: -141.596 Base-Backbone interact. energy: -0.000 local terms energy: -136.135428 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -15.576 flat angles C4'-P-C4' energy: -27.772 flat angles P-C4'-P energy: -23.953 tors. eta vs tors. theta energy: -44.170 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -419.271325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.271325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.446640 (E_RNA) where: Base-Base interactions energy: -279.718 where: short stacking energy: -130.929 Base-Backbone interact. energy: -0.274 local terms energy: -139.454101 where: bonds (distance) C4'-P energy: -28.270 bonds (distance) P-C4' energy: -29.026 flat angles C4'-P-C4' energy: -26.525 flat angles P-C4'-P energy: -20.952 tors. eta vs tors. theta energy: -34.682 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: 338 Temperature: 1.200000 Total energy: -393.351521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.351521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.498106 (E_RNA) where: Base-Base interactions energy: -273.099 where: short stacking energy: -125.356 Base-Backbone interact. energy: -0.137 local terms energy: -120.262016 where: bonds (distance) C4'-P energy: -26.353 bonds (distance) P-C4' energy: -22.834 flat angles C4'-P-C4' energy: -26.654 flat angles P-C4'-P energy: -11.770 tors. eta vs tors. theta energy: -32.651 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -377.533856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.533856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.607559 (E_RNA) where: Base-Base interactions energy: -253.943 where: short stacking energy: -110.016 Base-Backbone interact. energy: 1.247 local terms energy: -124.911468 where: bonds (distance) C4'-P energy: -27.352 bonds (distance) P-C4' energy: -25.348 flat angles C4'-P-C4' energy: -26.537 flat angles P-C4'-P energy: -15.580 tors. eta vs tors. theta energy: -30.095 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -328.141769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.141769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.299477 (E_RNA) where: Base-Base interactions energy: -231.221 where: short stacking energy: -100.888 Base-Backbone interact. energy: -0.053 local terms energy: -97.024862 where: bonds (distance) C4'-P energy: -18.343 bonds (distance) P-C4' energy: -22.509 flat angles C4'-P-C4' energy: -15.760 flat angles P-C4'-P energy: -14.774 tors. eta vs tors. theta energy: -25.639 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: 1 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -261.950419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.950419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.073708 (E_RNA) where: Base-Base interactions energy: -160.089 where: short stacking energy: -68.634 Base-Backbone interact. energy: -0.220 local terms energy: -101.764598 where: bonds (distance) C4'-P energy: -26.941 bonds (distance) P-C4' energy: -27.195 flat angles C4'-P-C4' energy: -21.089 flat angles P-C4'-P energy: -14.944 tors. eta vs tors. theta energy: -11.596 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: 1, replica: 3 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -501.330037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.330037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.332364 (E_RNA) where: Base-Base interactions energy: -350.752 where: short stacking energy: -156.918 Base-Backbone interact. energy: -0.075 local terms energy: -150.506064 where: bonds (distance) C4'-P energy: -28.962 bonds (distance) P-C4' energy: -19.628 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: -46.408 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: 2 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -482.017684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.017684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.120559 (E_RNA) where: Base-Base interactions energy: -330.913 where: short stacking energy: -152.483 Base-Backbone interact. energy: -0.048 local terms energy: -151.158877 where: bonds (distance) C4'-P energy: -25.869 bonds (distance) P-C4' energy: -28.048 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -19.515 tors. eta vs tors. theta energy: -47.526 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: 6 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -470.168508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.168508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.372860 (E_RNA) where: Base-Base interactions energy: -320.425 where: short stacking energy: -145.758 Base-Backbone interact. energy: -0.132 local terms energy: -149.816102 where: bonds (distance) C4'-P energy: -24.525 bonds (distance) P-C4' energy: -31.544 flat angles C4'-P-C4' energy: -31.336 flat angles P-C4'-P energy: -19.913 tors. eta vs tors. theta energy: -42.498 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -459.662563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.662563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.697616 (E_RNA) where: Base-Base interactions energy: -317.312 where: short stacking energy: -140.917 Base-Backbone interact. energy: -0.391 local terms energy: -141.994300 where: bonds (distance) C4'-P energy: -25.169 bonds (distance) P-C4' energy: -28.706 flat angles C4'-P-C4' energy: -29.085 flat angles P-C4'-P energy: -18.625 tors. eta vs tors. theta energy: -40.409 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: 339 Temperature: 1.100000 Total energy: -464.928141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.928141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.968700 (E_RNA) where: Base-Base interactions energy: -313.168 where: short stacking energy: -148.899 Base-Backbone interact. energy: -0.649 local terms energy: -151.151422 where: bonds (distance) C4'-P energy: -28.139 bonds (distance) P-C4' energy: -27.268 flat angles C4'-P-C4' energy: -26.754 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -46.901 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -412.915982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.915982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.959413 (E_RNA) where: Base-Base interactions energy: -281.838 where: short stacking energy: -130.523 Base-Backbone interact. energy: 0.518 local terms energy: -131.639712 where: bonds (distance) C4'-P energy: -24.436 bonds (distance) P-C4' energy: -21.521 flat angles C4'-P-C4' energy: -26.200 flat angles P-C4'-P energy: -18.615 tors. eta vs tors. theta energy: -40.867 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -395.786944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.786944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.790086 (E_RNA) where: Base-Base interactions energy: -267.050 where: short stacking energy: -121.009 Base-Backbone interact. energy: -0.092 local terms energy: -128.647607 where: bonds (distance) C4'-P energy: -18.980 bonds (distance) P-C4' energy: -30.235 flat angles C4'-P-C4' energy: -31.128 flat angles P-C4'-P energy: -13.963 tors. eta vs tors. theta energy: -34.343 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -329.681263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.681263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.780824 (E_RNA) where: Base-Base interactions energy: -215.202 where: short stacking energy: -103.220 Base-Backbone interact. energy: -0.173 local terms energy: -114.405752 where: bonds (distance) C4'-P energy: -25.115 bonds (distance) P-C4' energy: -26.794 flat angles C4'-P-C4' energy: -18.913 flat angles P-C4'-P energy: -16.864 tors. eta vs tors. theta energy: -26.720 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -316.720451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.720451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.777651 (E_RNA) where: Base-Base interactions energy: -213.322 where: short stacking energy: -96.742 Base-Backbone interact. energy: -0.584 local terms energy: -102.871927 where: bonds (distance) C4'-P energy: -21.575 bonds (distance) P-C4' energy: -24.450 flat angles C4'-P-C4' energy: -22.967 flat angles P-C4'-P energy: -10.111 tors. eta vs tors. theta energy: -23.769 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -269.860285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.860285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.064945 (E_RNA) where: Base-Base interactions energy: -168.630 where: short stacking energy: -76.898 Base-Backbone interact. energy: -0.538 local terms energy: -100.897125 where: bonds (distance) C4'-P energy: -24.759 bonds (distance) P-C4' energy: -20.992 flat angles C4'-P-C4' energy: -27.691 flat angles P-C4'-P energy: -15.925 tors. eta vs tors. theta energy: -11.530 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: 2 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -486.837732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.837732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.875897 (E_RNA) where: Base-Base interactions energy: -335.930 where: short stacking energy: -156.528 Base-Backbone interact. energy: -0.077 local terms energy: -150.868286 where: bonds (distance) C4'-P energy: -28.824 bonds (distance) P-C4' energy: -23.910 flat angles C4'-P-C4' energy: -29.946 flat angles P-C4'-P energy: -23.083 tors. eta vs tors. theta energy: -45.106 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -484.498885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.498885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.498885 (E_RNA) where: Base-Base interactions energy: -329.767 where: short stacking energy: -150.232 Base-Backbone interact. energy: -0.074 local terms energy: -154.657611 where: bonds (distance) C4'-P energy: -29.480 bonds (distance) P-C4' energy: -26.271 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -47.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -482.170077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.170077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.398126 (E_RNA) where: Base-Base interactions energy: -325.404 where: short stacking energy: -154.477 Base-Backbone interact. energy: -0.003 local terms energy: -156.991968 where: bonds (distance) C4'-P energy: -26.349 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -34.353 flat angles P-C4'-P energy: -22.962 tors. eta vs tors. theta energy: -46.846 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -466.890646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.890646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.063375 (E_RNA) where: Base-Base interactions energy: -316.723 where: short stacking energy: -138.049 Base-Backbone interact. energy: -0.125 local terms energy: -150.215769 where: bonds (distance) C4'-P energy: -22.444 bonds (distance) P-C4' energy: -31.926 flat angles C4'-P-C4' energy: -28.799 flat angles P-C4'-P energy: -21.973 tors. eta vs tors. theta energy: -45.074 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: 8 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -476.154147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.154147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.229906 (E_RNA) where: Base-Base interactions energy: -326.591 where: short stacking energy: -146.304 Base-Backbone interact. energy: -0.178 local terms energy: -149.460736 where: bonds (distance) C4'-P energy: -23.591 bonds (distance) P-C4' energy: -26.876 flat angles C4'-P-C4' energy: -31.691 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: -43.466 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -395.575303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.575303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.608691 (E_RNA) where: Base-Base interactions energy: -270.134 where: short stacking energy: -128.472 Base-Backbone interact. energy: -0.040 local terms energy: -125.434567 where: bonds (distance) C4'-P energy: -24.412 bonds (distance) P-C4' energy: -27.388 flat angles C4'-P-C4' energy: -21.771 flat angles P-C4'-P energy: -19.868 tors. eta vs tors. theta energy: -31.995 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: 7 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -379.358195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.358195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.408603 (E_RNA) where: Base-Base interactions energy: -242.866 where: short stacking energy: -114.835 Base-Backbone interact. energy: -0.349 local terms energy: -136.193770 where: bonds (distance) C4'-P energy: -27.930 bonds (distance) P-C4' energy: -25.497 flat angles C4'-P-C4' energy: -32.418 flat angles P-C4'-P energy: -16.744 tors. eta vs tors. theta energy: -33.606 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: 5 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -326.450345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.450345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.461838 (E_RNA) where: Base-Base interactions energy: -223.506 where: short stacking energy: -87.997 Base-Backbone interact. energy: -1.283 local terms energy: -101.672918 where: bonds (distance) C4'-P energy: -25.615 bonds (distance) P-C4' energy: -24.495 flat angles C4'-P-C4' energy: -16.273 flat angles P-C4'-P energy: -16.240 tors. eta vs tors. theta energy: -19.050 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: 1 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -292.612695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.612695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.645084 (E_RNA) where: Base-Base interactions energy: -189.811 where: short stacking energy: -89.551 Base-Backbone interact. energy: -0.123 local terms energy: -102.711243 where: bonds (distance) C4'-P energy: -24.075 bonds (distance) P-C4' energy: -26.588 flat angles C4'-P-C4' energy: -15.088 flat angles P-C4'-P energy: -16.773 tors. eta vs tors. theta energy: -20.188 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -318.467637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.467637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.491802 (E_RNA) where: Base-Base interactions energy: -207.103 where: short stacking energy: -95.555 Base-Backbone interact. energy: -0.184 local terms energy: -111.204835 where: bonds (distance) C4'-P energy: -20.108 bonds (distance) P-C4' energy: -26.898 flat angles C4'-P-C4' energy: -19.707 flat angles P-C4'-P energy: -17.213 tors. eta vs tors. theta energy: -27.279 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -486.914474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.914474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.972821 (E_RNA) where: Base-Base interactions energy: -329.415 where: short stacking energy: -146.939 Base-Backbone interact. energy: -0.902 local terms energy: -156.655504 where: bonds (distance) C4'-P energy: -31.154 bonds (distance) P-C4' energy: -27.474 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -23.691 tors. eta vs tors. theta energy: -43.635 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -487.364941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.364941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.461240 (E_RNA) where: Base-Base interactions energy: -331.094 where: short stacking energy: -158.807 Base-Backbone interact. energy: -0.006 local terms energy: -156.361835 where: bonds (distance) C4'-P energy: -26.717 bonds (distance) P-C4' energy: -28.034 flat angles C4'-P-C4' energy: -32.582 flat angles P-C4'-P energy: -20.730 tors. eta vs tors. theta energy: -48.299 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: 3 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -473.737501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.737501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.853641 (E_RNA) where: Base-Base interactions energy: -324.387 where: short stacking energy: -139.814 Base-Backbone interact. energy: -0.327 local terms energy: -149.139416 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -31.095 flat angles P-C4'-P energy: -24.767 tors. eta vs tors. theta energy: -41.018 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: 6 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -470.679546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.679546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.812140 (E_RNA) where: Base-Base interactions energy: -325.738 where: short stacking energy: -154.397 Base-Backbone interact. energy: -0.018 local terms energy: -145.056739 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -24.157 flat angles C4'-P-C4' energy: -28.274 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: -43.815 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: 8 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -455.547025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.547025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.547025 (E_RNA) where: Base-Base interactions energy: -310.375 where: short stacking energy: -138.810 Base-Backbone interact. energy: -0.238 local terms energy: -144.933455 where: bonds (distance) C4'-P energy: -29.931 bonds (distance) P-C4' energy: -27.420 flat angles C4'-P-C4' energy: -30.678 flat angles P-C4'-P energy: -17.153 tors. eta vs tors. theta energy: -39.752 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -387.834634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.834634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.911408 (E_RNA) where: Base-Base interactions energy: -254.659 where: short stacking energy: -117.734 Base-Backbone interact. energy: -0.050 local terms energy: -133.202367 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -24.263 flat angles C4'-P-C4' energy: -29.223 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -30.132 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: 9 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -378.697329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.697329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.839670 (E_RNA) where: Base-Base interactions energy: -260.221 where: short stacking energy: -114.613 Base-Backbone interact. energy: 0.402 local terms energy: -119.020405 where: bonds (distance) C4'-P energy: -22.498 bonds (distance) P-C4' energy: -28.659 flat angles C4'-P-C4' energy: -22.459 flat angles P-C4'-P energy: -14.377 tors. eta vs tors. theta energy: -31.027 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: 1 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -344.272966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.272966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.407406 (E_RNA) where: Base-Base interactions energy: -239.288 where: short stacking energy: -105.909 Base-Backbone interact. energy: -0.273 local terms energy: -104.846894 where: bonds (distance) C4'-P energy: -17.820 bonds (distance) P-C4' energy: -20.508 flat angles C4'-P-C4' energy: -26.705 flat angles P-C4'-P energy: -13.693 tors. eta vs tors. theta energy: -26.120 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: 5 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -327.082831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.082831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.120428 (E_RNA) where: Base-Base interactions energy: -215.094 where: short stacking energy: -97.234 Base-Backbone interact. energy: -0.209 local terms energy: -111.817210 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -23.373 flat angles C4'-P-C4' energy: -24.862 flat angles P-C4'-P energy: -13.714 tors. eta vs tors. theta energy: -24.520 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -304.080797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.080797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.201711 (E_RNA) where: Base-Base interactions energy: -211.057 where: short stacking energy: -92.584 Base-Backbone interact. energy: 0.059 local terms energy: -93.204003 where: bonds (distance) C4'-P energy: -29.566 bonds (distance) P-C4' energy: -18.965 flat angles C4'-P-C4' energy: -16.779 flat angles P-C4'-P energy: -11.369 tors. eta vs tors. theta energy: -16.525 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: 10 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -489.146332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.146332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.211122 (E_RNA) where: Base-Base interactions energy: -338.081 where: short stacking energy: -157.248 Base-Backbone interact. energy: -0.068 local terms energy: -151.062285 where: bonds (distance) C4'-P energy: -27.784 bonds (distance) P-C4' energy: -23.307 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -44.056 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: 342 Temperature: 0.950000 Total energy: -478.159456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.159456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.265809 (E_RNA) where: Base-Base interactions energy: -323.881 where: short stacking energy: -148.764 Base-Backbone interact. energy: -0.162 local terms energy: -154.223052 where: bonds (distance) C4'-P energy: -26.026 bonds (distance) P-C4' energy: -29.916 flat angles C4'-P-C4' energy: -27.515 flat angles P-C4'-P energy: -24.672 tors. eta vs tors. theta energy: -46.094 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: 6 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -466.397050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.397050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.735603 (E_RNA) where: Base-Base interactions energy: -318.474 where: short stacking energy: -148.063 Base-Backbone interact. energy: -0.353 local terms energy: -147.908028 where: bonds (distance) C4'-P energy: -30.787 bonds (distance) P-C4' energy: -25.217 flat angles C4'-P-C4' energy: -27.537 flat angles P-C4'-P energy: -21.817 tors. eta vs tors. theta energy: -42.551 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -481.721127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.721127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.721127 (E_RNA) where: Base-Base interactions energy: -334.014 where: short stacking energy: -155.831 Base-Backbone interact. energy: -0.134 local terms energy: -147.573317 where: bonds (distance) C4'-P energy: -23.938 bonds (distance) P-C4' energy: -30.396 flat angles C4'-P-C4' energy: -26.219 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -44.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -414.937137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.937137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.973785 (E_RNA) where: Base-Base interactions energy: -264.926 where: short stacking energy: -127.003 Base-Backbone interact. energy: -0.120 local terms energy: -149.928052 where: bonds (distance) C4'-P energy: -28.775 bonds (distance) P-C4' energy: -23.938 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -40.577 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -391.218591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.218591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.467665 (E_RNA) where: Base-Base interactions energy: -267.382 where: short stacking energy: -118.217 Base-Backbone interact. energy: -0.183 local terms energy: -123.902585 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -23.099 flat angles C4'-P-C4' energy: -23.716 flat angles P-C4'-P energy: -18.300 tors. eta vs tors. theta energy: -36.540 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -388.325092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.325092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.477544 (E_RNA) where: Base-Base interactions energy: -262.491 where: short stacking energy: -114.714 Base-Backbone interact. energy: -0.372 local terms energy: -125.615067 where: bonds (distance) C4'-P energy: -28.034 bonds (distance) P-C4' energy: -22.128 flat angles C4'-P-C4' energy: -25.881 flat angles P-C4'-P energy: -17.601 tors. eta vs tors. theta energy: -31.971 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: 1 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -337.301179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.301179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.312051 (E_RNA) where: Base-Base interactions energy: -224.323 where: short stacking energy: -98.914 Base-Backbone interact. energy: -0.143 local terms energy: -112.846428 where: bonds (distance) C4'-P energy: -24.940 bonds (distance) P-C4' energy: -21.811 flat angles C4'-P-C4' energy: -23.171 flat angles P-C4'-P energy: -24.037 tors. eta vs tors. theta energy: -18.888 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: 4 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -321.897412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.897412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.957530 (E_RNA) where: Base-Base interactions energy: -215.231 where: short stacking energy: -99.417 Base-Backbone interact. energy: -0.323 local terms energy: -106.402835 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -21.839 flat angles C4'-P-C4' energy: -24.287 flat angles P-C4'-P energy: -13.736 tors. eta vs tors. theta energy: -23.444 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -301.577997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.577997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.626416 (E_RNA) where: Base-Base interactions energy: -200.653 where: short stacking energy: -85.389 Base-Backbone interact. energy: 0.771 local terms energy: -101.744458 where: bonds (distance) C4'-P energy: -22.398 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -24.122 flat angles P-C4'-P energy: -12.928 tors. eta vs tors. theta energy: -13.965 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: 10 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -490.555746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.555746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.555746 (E_RNA) where: Base-Base interactions energy: -343.610 where: short stacking energy: -158.107 Base-Backbone interact. energy: -0.016 local terms energy: -146.929809 where: bonds (distance) C4'-P energy: -24.910 bonds (distance) P-C4' energy: -22.520 flat angles C4'-P-C4' energy: -32.173 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -43.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -484.544805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.544805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.581247 (E_RNA) where: Base-Base interactions energy: -330.605 where: short stacking energy: -149.532 Base-Backbone interact. energy: -0.631 local terms energy: -153.345830 where: bonds (distance) C4'-P energy: -24.916 bonds (distance) P-C4' energy: -30.217 flat angles C4'-P-C4' energy: -32.402 flat angles P-C4'-P energy: -20.985 tors. eta vs tors. theta energy: -44.826 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: 6 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -477.693458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.693458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.712207 (E_RNA) where: Base-Base interactions energy: -321.183 where: short stacking energy: -150.906 Base-Backbone interact. energy: -0.634 local terms energy: -155.895061 where: bonds (distance) C4'-P energy: -30.191 bonds (distance) P-C4' energy: -33.316 flat angles C4'-P-C4' energy: -31.603 flat angles P-C4'-P energy: -17.110 tors. eta vs tors. theta energy: -43.674 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: 343 Temperature: 1.050000 Total energy: -468.572614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.572614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.630479 (E_RNA) where: Base-Base interactions energy: -326.800 where: short stacking energy: -145.944 Base-Backbone interact. energy: -0.244 local terms energy: -141.586222 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -25.139 flat angles C4'-P-C4' energy: -27.429 flat angles P-C4'-P energy: -18.949 tors. eta vs tors. theta energy: -44.633 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: 8 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -404.521459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.521459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.886349 (E_RNA) where: Base-Base interactions energy: -280.606 where: short stacking energy: -125.350 Base-Backbone interact. energy: 0.432 local terms energy: -124.711649 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -21.269 flat angles C4'-P-C4' energy: -25.495 flat angles P-C4'-P energy: -18.577 tors. eta vs tors. theta energy: -35.874 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: 9 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -412.037107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.037107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.078901 (E_RNA) where: Base-Base interactions energy: -273.350 where: short stacking energy: -125.639 Base-Backbone interact. energy: -0.535 local terms energy: -138.194124 where: bonds (distance) C4'-P energy: -26.736 bonds (distance) P-C4' energy: -21.838 flat angles C4'-P-C4' energy: -30.598 flat angles P-C4'-P energy: -19.640 tors. eta vs tors. theta energy: -39.383 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: 343 Temperature: 1.200000 Total energy: -392.466611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.466611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.484202 (E_RNA) where: Base-Base interactions energy: -260.690 where: short stacking energy: -115.872 Base-Backbone interact. energy: 0.236 local terms energy: -132.030560 where: bonds (distance) C4'-P energy: -25.558 bonds (distance) P-C4' energy: -27.505 flat angles C4'-P-C4' energy: -27.301 flat angles P-C4'-P energy: -18.856 tors. eta vs tors. theta energy: -32.812 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: 343 Temperature: 1.250000 Total energy: -302.384606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.384606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.603611 (E_RNA) where: Base-Base interactions energy: -202.591 where: short stacking energy: -85.139 Base-Backbone interact. energy: 0.959 local terms energy: -100.971842 where: bonds (distance) C4'-P energy: -28.986 bonds (distance) P-C4' energy: -27.669 flat angles C4'-P-C4' energy: -20.371 flat angles P-C4'-P energy: -9.231 tors. eta vs tors. theta energy: -14.715 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: 1 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -311.977878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.977878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.203241 (E_RNA) where: Base-Base interactions energy: -208.925 where: short stacking energy: -95.791 Base-Backbone interact. energy: -0.273 local terms energy: -103.005073 where: bonds (distance) C4'-P energy: -18.062 bonds (distance) P-C4' energy: -17.764 flat angles C4'-P-C4' energy: -27.710 flat angles P-C4'-P energy: -18.915 tors. eta vs tors. theta energy: -20.555 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: 5 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -298.165303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.165303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.317365 (E_RNA) where: Base-Base interactions energy: -191.390 where: short stacking energy: -83.650 Base-Backbone interact. energy: 0.096 local terms energy: -107.023017 where: bonds (distance) C4'-P energy: -28.998 bonds (distance) P-C4' energy: -24.905 flat angles C4'-P-C4' energy: -21.431 flat angles P-C4'-P energy: -12.292 tors. eta vs tors. theta energy: -19.396 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: 10 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -491.329900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.329900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.366289 (E_RNA) where: Base-Base interactions energy: -337.464 where: short stacking energy: -155.816 Base-Backbone interact. energy: -0.150 local terms energy: -153.752017 where: bonds (distance) C4'-P energy: -23.531 bonds (distance) P-C4' energy: -29.952 flat angles C4'-P-C4' energy: -32.575 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -44.335 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: 2 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -479.575391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.575391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.653282 (E_RNA) where: Base-Base interactions energy: -323.364 where: short stacking energy: -142.240 Base-Backbone interact. energy: -0.305 local terms energy: -155.984231 where: bonds (distance) C4'-P energy: -28.150 bonds (distance) P-C4' energy: -26.136 flat angles C4'-P-C4' energy: -32.642 flat angles P-C4'-P energy: -22.112 tors. eta vs tors. theta energy: -46.944 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: 344 Temperature: 1.000000 Total energy: -470.594724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.594724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.619975 (E_RNA) where: Base-Base interactions energy: -326.129 where: short stacking energy: -150.939 Base-Backbone interact. energy: -0.021 local terms energy: -144.469820 where: bonds (distance) C4'-P energy: -23.268 bonds (distance) P-C4' energy: -23.907 flat angles C4'-P-C4' energy: -32.805 flat angles P-C4'-P energy: -19.651 tors. eta vs tors. theta energy: -44.839 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: 344 Temperature: 1.050000 Total energy: -463.495993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.495993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.703752 (E_RNA) where: Base-Base interactions energy: -318.986 where: short stacking energy: -143.671 Base-Backbone interact. energy: -0.034 local terms energy: -144.683799 where: bonds (distance) C4'-P energy: -20.232 bonds (distance) P-C4' energy: -25.414 flat angles C4'-P-C4' energy: -34.234 flat angles P-C4'-P energy: -20.112 tors. eta vs tors. theta energy: -44.692 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -409.002957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.002957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.117465 (E_RNA) where: Base-Base interactions energy: -280.482 where: short stacking energy: -133.870 Base-Backbone interact. energy: -0.103 local terms energy: -128.533269 where: bonds (distance) C4'-P energy: -27.156 bonds (distance) P-C4' energy: -25.122 flat angles C4'-P-C4' energy: -26.173 flat angles P-C4'-P energy: -13.721 tors. eta vs tors. theta energy: -36.361 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: 8 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -401.436148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.436148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.476740 (E_RNA) where: Base-Base interactions energy: -267.286 where: short stacking energy: -118.071 Base-Backbone interact. energy: -0.176 local terms energy: -134.014854 where: bonds (distance) C4'-P energy: -25.087 bonds (distance) P-C4' energy: -31.240 flat angles C4'-P-C4' energy: -23.519 flat angles P-C4'-P energy: -22.806 tors. eta vs tors. theta energy: -31.364 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: 344 Temperature: 1.200000 Total energy: -338.604103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.604103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.912338 (E_RNA) where: Base-Base interactions energy: -228.528 where: short stacking energy: -110.203 Base-Backbone interact. energy: -0.163 local terms energy: -110.221402 where: bonds (distance) C4'-P energy: -22.469 bonds (distance) P-C4' energy: -21.185 flat angles C4'-P-C4' energy: -25.460 flat angles P-C4'-P energy: -16.029 tors. eta vs tors. theta energy: -25.079 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -384.562303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.562303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.588694 (E_RNA) where: Base-Base interactions energy: -261.442 where: short stacking energy: -114.165 Base-Backbone interact. energy: -0.554 local terms energy: -122.592822 where: bonds (distance) C4'-P energy: -23.852 bonds (distance) P-C4' energy: -22.859 flat angles C4'-P-C4' energy: -23.504 flat angles P-C4'-P energy: -18.957 tors. eta vs tors. theta energy: -33.421 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -304.224788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.224788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.385729 (E_RNA) where: Base-Base interactions energy: -195.600 where: short stacking energy: -90.141 Base-Backbone interact. energy: -0.152 local terms energy: -108.633446 where: bonds (distance) C4'-P energy: -24.234 bonds (distance) P-C4' energy: -27.096 flat angles C4'-P-C4' energy: -18.525 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: -16.497 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -291.155488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.155488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.271215 (E_RNA) where: Base-Base interactions energy: -200.291 where: short stacking energy: -92.823 Base-Backbone interact. energy: -0.282 local terms energy: -90.698204 where: bonds (distance) C4'-P energy: -24.266 bonds (distance) P-C4' energy: -16.801 flat angles C4'-P-C4' energy: -19.116 flat angles P-C4'-P energy: -10.834 tors. eta vs tors. theta energy: -19.681 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: 345 Temperature: 0.900000 Total energy: -487.671536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.671536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.718568 (E_RNA) where: Base-Base interactions energy: -330.729 where: short stacking energy: -149.201 Base-Backbone interact. energy: -0.516 local terms energy: -156.474091 where: bonds (distance) C4'-P energy: -28.789 bonds (distance) P-C4' energy: -30.552 flat angles C4'-P-C4' energy: -32.089 flat angles P-C4'-P energy: -23.912 tors. eta vs tors. theta energy: -41.132 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -494.838742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.838742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.838742 (E_RNA) where: Base-Base interactions energy: -340.663 where: short stacking energy: -155.060 Base-Backbone interact. energy: -0.015 local terms energy: -154.160887 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -28.712 flat angles C4'-P-C4' energy: -30.099 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -46.730 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: 3, replica: 6 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -460.189390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.189390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.223922 (E_RNA) where: Base-Base interactions energy: -315.001 where: short stacking energy: -141.748 Base-Backbone interact. energy: -0.164 local terms energy: -145.058417 where: bonds (distance) C4'-P energy: -22.839 bonds (distance) P-C4' energy: -29.025 flat angles C4'-P-C4' energy: -30.519 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -39.824 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -464.707536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.707536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.717505 (E_RNA) where: Base-Base interactions energy: -322.818 where: short stacking energy: -146.620 Base-Backbone interact. energy: -0.077 local terms energy: -141.822456 where: bonds (distance) C4'-P energy: -18.776 bonds (distance) P-C4' energy: -31.031 flat angles C4'-P-C4' energy: -29.379 flat angles P-C4'-P energy: -19.412 tors. eta vs tors. theta energy: -43.224 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -395.711377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.711377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.960626 (E_RNA) where: Base-Base interactions energy: -274.769 where: short stacking energy: -116.882 Base-Backbone interact. energy: 1.917 local terms energy: -123.107772 where: bonds (distance) C4'-P energy: -19.804 bonds (distance) P-C4' energy: -22.822 flat angles C4'-P-C4' energy: -28.265 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -29.905 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -380.873086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.873086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.957328 (E_RNA) where: Base-Base interactions energy: -257.413 where: short stacking energy: -117.196 Base-Backbone interact. energy: -0.169 local terms energy: -123.375537 where: bonds (distance) C4'-P energy: -24.547 bonds (distance) P-C4' energy: -22.469 flat angles C4'-P-C4' energy: -28.375 flat angles P-C4'-P energy: -17.969 tors. eta vs tors. theta energy: -30.015 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: 345 Temperature: 1.200000 Total energy: -344.575632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.575632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.778524 (E_RNA) where: Base-Base interactions energy: -222.844 where: short stacking energy: -96.060 Base-Backbone interact. energy: -0.089 local terms energy: -121.845637 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -25.668 flat angles C4'-P-C4' energy: -30.259 flat angles P-C4'-P energy: -17.705 tors. eta vs tors. theta energy: -26.165 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -395.354699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.354699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.478287 (E_RNA) where: Base-Base interactions energy: -284.257 where: short stacking energy: -113.972 Base-Backbone interact. energy: 1.880 local terms energy: -113.101751 where: bonds (distance) C4'-P energy: -16.811 bonds (distance) P-C4' energy: -25.271 flat angles C4'-P-C4' energy: -22.434 flat angles P-C4'-P energy: -15.891 tors. eta vs tors. theta energy: -32.695 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -312.330144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.330144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.391042 (E_RNA) where: Base-Base interactions energy: -200.999 where: short stacking energy: -91.773 Base-Backbone interact. energy: 1.887 local terms energy: -113.278375 where: bonds (distance) C4'-P energy: -24.631 bonds (distance) P-C4' energy: -25.362 flat angles C4'-P-C4' energy: -25.127 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -17.206 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -279.399111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.399111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.444165 (E_RNA) where: Base-Base interactions energy: -174.354 where: short stacking energy: -77.279 Base-Backbone interact. energy: -0.108 local terms energy: -104.982012 where: bonds (distance) C4'-P energy: -21.888 bonds (distance) P-C4' energy: -30.048 flat angles C4'-P-C4' energy: -22.450 flat angles P-C4'-P energy: -13.939 tors. eta vs tors. theta energy: -16.658 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: 2 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -495.055309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.055309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.191018 (E_RNA) where: Base-Base interactions energy: -345.911 where: short stacking energy: -159.700 Base-Backbone interact. energy: -0.003 local terms energy: -149.277393 where: bonds (distance) C4'-P energy: -22.847 bonds (distance) P-C4' energy: -23.420 flat angles C4'-P-C4' energy: -33.517 flat angles P-C4'-P energy: -22.619 tors. eta vs tors. theta energy: -46.875 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: 10 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -484.382515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.382515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.497733 (E_RNA) where: Base-Base interactions energy: -328.679 where: short stacking energy: -151.896 Base-Backbone interact. energy: -0.126 local terms energy: -155.692881 where: bonds (distance) C4'-P energy: -28.547 bonds (distance) P-C4' energy: -26.362 flat angles C4'-P-C4' energy: -33.682 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -44.114 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -484.861687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.861687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.907537 (E_RNA) where: Base-Base interactions energy: -334.435 where: short stacking energy: -155.568 Base-Backbone interact. energy: 1.242 local terms energy: -151.714095 where: bonds (distance) C4'-P energy: -24.879 bonds (distance) P-C4' energy: -29.339 flat angles C4'-P-C4' energy: -29.012 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: -45.137 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -465.505980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.505980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.686755 (E_RNA) where: Base-Base interactions energy: -323.394 where: short stacking energy: -146.419 Base-Backbone interact. energy: -0.002 local terms energy: -142.289862 where: bonds (distance) C4'-P energy: -24.163 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -29.513 flat angles P-C4'-P energy: -18.760 tors. eta vs tors. theta energy: -43.067 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -417.622306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.622306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.676885 (E_RNA) where: Base-Base interactions energy: -282.579 where: short stacking energy: -127.970 Base-Backbone interact. energy: -0.119 local terms energy: -134.979008 where: bonds (distance) C4'-P energy: -20.666 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -28.284 flat angles P-C4'-P energy: -18.909 tors. eta vs tors. theta energy: -37.928 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -400.936440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.936440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.945538 (E_RNA) where: Base-Base interactions energy: -291.183 where: short stacking energy: -127.578 Base-Backbone interact. energy: -0.680 local terms energy: -109.082072 where: bonds (distance) C4'-P energy: -15.292 bonds (distance) P-C4' energy: -18.885 flat angles C4'-P-C4' energy: -26.571 flat angles P-C4'-P energy: -15.842 tors. eta vs tors. theta energy: -32.491 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: 346 Temperature: 1.200000 Total energy: -366.002190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.002190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.047843 (E_RNA) where: Base-Base interactions energy: -246.908 where: short stacking energy: -110.013 Base-Backbone interact. energy: -0.455 local terms energy: -118.684806 where: bonds (distance) C4'-P energy: -21.100 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -28.294 flat angles P-C4'-P energy: -13.293 tors. eta vs tors. theta energy: -30.970 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: 4 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -342.374549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.374549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.539327 (E_RNA) where: Base-Base interactions energy: -227.746 where: short stacking energy: -101.360 Base-Backbone interact. energy: -0.612 local terms energy: -114.182128 where: bonds (distance) C4'-P energy: -23.157 bonds (distance) P-C4' energy: -23.131 flat angles C4'-P-C4' energy: -24.735 flat angles P-C4'-P energy: -15.164 tors. eta vs tors. theta energy: -27.995 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: 5 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -359.745128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.745128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.964660 (E_RNA) where: Base-Base interactions energy: -241.032 where: short stacking energy: -105.872 Base-Backbone interact. energy: -0.303 local terms energy: -118.629405 where: bonds (distance) C4'-P energy: -20.288 bonds (distance) P-C4' energy: -22.312 flat angles C4'-P-C4' energy: -29.725 flat angles P-C4'-P energy: -15.090 tors. eta vs tors. theta energy: -31.214 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: 1 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -301.963999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.963999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.152796 (E_RNA) where: Base-Base interactions energy: -204.098 where: short stacking energy: -81.990 Base-Backbone interact. energy: -0.211 local terms energy: -97.843563 where: bonds (distance) C4'-P energy: -19.888 bonds (distance) P-C4' energy: -27.166 flat angles C4'-P-C4' energy: -23.306 flat angles P-C4'-P energy: -13.824 tors. eta vs tors. theta energy: -13.661 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -492.061015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.061015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.061015 (E_RNA) where: Base-Base interactions energy: -335.848 where: short stacking energy: -150.998 Base-Backbone interact. energy: -0.014 local terms energy: -156.198470 where: bonds (distance) C4'-P energy: -26.823 bonds (distance) P-C4' energy: -27.035 flat angles C4'-P-C4' energy: -34.239 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -45.131 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -471.313034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.313034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.504836 (E_RNA) where: Base-Base interactions energy: -324.185 where: short stacking energy: -158.007 Base-Backbone interact. energy: -0.004 local terms energy: -147.316083 where: bonds (distance) C4'-P energy: -24.204 bonds (distance) P-C4' energy: -26.224 flat angles C4'-P-C4' energy: -32.859 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -43.128 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: 10 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -486.212155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.212155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.265569 (E_RNA) where: Base-Base interactions energy: -340.338 where: short stacking energy: -158.219 Base-Backbone interact. energy: -0.098 local terms energy: -145.829244 where: bonds (distance) C4'-P energy: -28.449 bonds (distance) P-C4' energy: -27.502 flat angles C4'-P-C4' energy: -28.444 flat angles P-C4'-P energy: -17.178 tors. eta vs tors. theta energy: -44.257 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: 347 Temperature: 1.050000 Total energy: -458.918656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.918656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.999992 (E_RNA) where: Base-Base interactions energy: -309.135 where: short stacking energy: -147.040 Base-Backbone interact. energy: -0.305 local terms energy: -149.560474 where: bonds (distance) C4'-P energy: -30.642 bonds (distance) P-C4' energy: -25.447 flat angles C4'-P-C4' energy: -31.217 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: -41.943 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: 347 Temperature: 1.100000 Total energy: -426.161119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.161119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.225736 (E_RNA) where: Base-Base interactions energy: -290.714 where: short stacking energy: -136.384 Base-Backbone interact. energy: -1.307 local terms energy: -134.205084 where: bonds (distance) C4'-P energy: -20.216 bonds (distance) P-C4' energy: -25.137 flat angles C4'-P-C4' energy: -32.450 flat angles P-C4'-P energy: -18.262 tors. eta vs tors. theta energy: -38.140 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: 347 Temperature: 1.150000 Total energy: -428.468569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.468569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.468569 (E_RNA) where: Base-Base interactions energy: -288.204 where: short stacking energy: -133.121 Base-Backbone interact. energy: -0.303 local terms energy: -139.960805 where: bonds (distance) C4'-P energy: -20.839 bonds (distance) P-C4' energy: -29.005 flat angles C4'-P-C4' energy: -28.889 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -38.258 Dist. restrs. and SS energy: -0.000 (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: 347 Temperature: 1.200000 Total energy: -333.977429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.977429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.032857 (E_RNA) where: Base-Base interactions energy: -225.109 where: short stacking energy: -98.142 Base-Backbone interact. energy: 0.416 local terms energy: -109.340002 where: bonds (distance) C4'-P energy: -23.139 bonds (distance) P-C4' energy: -20.587 flat angles C4'-P-C4' energy: -24.201 flat angles P-C4'-P energy: -20.859 tors. eta vs tors. theta energy: -20.553 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: 5 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -380.934230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.934230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.207456 (E_RNA) where: Base-Base interactions energy: -257.361 where: short stacking energy: -108.015 Base-Backbone interact. energy: 0.844 local terms energy: -124.690588 where: bonds (distance) C4'-P energy: -23.692 bonds (distance) P-C4' energy: -20.557 flat angles C4'-P-C4' energy: -29.011 flat angles P-C4'-P energy: -18.965 tors. eta vs tors. theta energy: -32.466 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: 4 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -316.506715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.506715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.547790 (E_RNA) where: Base-Base interactions energy: -207.208 where: short stacking energy: -89.730 Base-Backbone interact. energy: -0.894 local terms energy: -108.445581 where: bonds (distance) C4'-P energy: -18.063 bonds (distance) P-C4' energy: -23.098 flat angles C4'-P-C4' energy: -28.822 flat angles P-C4'-P energy: -17.930 tors. eta vs tors. theta energy: -20.532 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: 1 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -301.437490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.437490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.437490 (E_RNA) where: Base-Base interactions energy: -208.266 where: short stacking energy: -84.153 Base-Backbone interact. energy: -0.161 local terms energy: -93.010249 where: bonds (distance) C4'-P energy: -15.856 bonds (distance) P-C4' energy: -22.096 flat angles C4'-P-C4' energy: -21.657 flat angles P-C4'-P energy: -14.736 tors. eta vs tors. theta energy: -18.665 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -487.545290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.545290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.700515 (E_RNA) where: Base-Base interactions energy: -335.541 where: short stacking energy: -157.474 Base-Backbone interact. energy: -0.387 local terms energy: -151.772539 where: bonds (distance) C4'-P energy: -25.602 bonds (distance) P-C4' energy: -28.972 flat angles C4'-P-C4' energy: -29.634 flat angles P-C4'-P energy: -22.733 tors. eta vs tors. theta energy: -44.831 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: 348 Temperature: 0.950000 Total energy: -472.009998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.009998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.187093 (E_RNA) where: Base-Base interactions energy: -320.928 where: short stacking energy: -147.151 Base-Backbone interact. energy: -0.004 local terms energy: -151.255027 where: bonds (distance) C4'-P energy: -31.354 bonds (distance) P-C4' energy: -23.465 flat angles C4'-P-C4' energy: -31.261 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -42.058 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -473.543586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.543586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.543586 (E_RNA) where: Base-Base interactions energy: -324.370 where: short stacking energy: -147.243 Base-Backbone interact. energy: -0.096 local terms energy: -149.077694 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -29.296 flat angles C4'-P-C4' energy: -31.140 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -39.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -471.343381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.343381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.446305 (E_RNA) where: Base-Base interactions energy: -328.012 where: short stacking energy: -147.751 Base-Backbone interact. energy: -0.238 local terms energy: -143.196000 where: bonds (distance) C4'-P energy: -23.467 bonds (distance) P-C4' energy: -27.694 flat angles C4'-P-C4' energy: -25.934 flat angles P-C4'-P energy: -20.690 tors. eta vs tors. theta energy: -45.412 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: 348 Temperature: 1.100000 Total energy: -452.500092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.500092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.565191 (E_RNA) where: Base-Base interactions energy: -302.523 where: short stacking energy: -143.189 Base-Backbone interact. energy: -0.014 local terms energy: -150.028643 where: bonds (distance) C4'-P energy: -23.847 bonds (distance) P-C4' energy: -27.631 flat angles C4'-P-C4' energy: -33.511 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -43.345 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -409.999888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.999888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.005440 (E_RNA) where: Base-Base interactions energy: -278.709 where: short stacking energy: -126.902 Base-Backbone interact. energy: -0.513 local terms energy: -130.782860 where: bonds (distance) C4'-P energy: -27.430 bonds (distance) P-C4' energy: -23.581 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -18.491 tors. eta vs tors. theta energy: -32.526 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: 7, replica: 5 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -428.986127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.986127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.989593 (E_RNA) where: Base-Base interactions energy: -298.753 where: short stacking energy: -137.147 Base-Backbone interact. energy: -0.014 local terms energy: -130.222934 where: bonds (distance) C4'-P energy: -27.897 bonds (distance) P-C4' energy: -18.494 flat angles C4'-P-C4' energy: -27.285 flat angles P-C4'-P energy: -18.277 tors. eta vs tors. theta energy: -38.270 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -317.782671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.782671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.782671 (E_RNA) where: Base-Base interactions energy: -217.975 where: short stacking energy: -104.571 Base-Backbone interact. energy: 3.837 local terms energy: -103.645421 where: bonds (distance) C4'-P energy: -18.460 bonds (distance) P-C4' energy: -28.737 flat angles C4'-P-C4' energy: -22.265 flat angles P-C4'-P energy: -11.405 tors. eta vs tors. theta energy: -22.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -322.567698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.567698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.672673 (E_RNA) where: Base-Base interactions energy: -211.458 where: short stacking energy: -92.187 Base-Backbone interact. energy: -0.149 local terms energy: -111.065122 where: bonds (distance) C4'-P energy: -17.240 bonds (distance) P-C4' energy: -23.964 flat angles C4'-P-C4' energy: -24.529 flat angles P-C4'-P energy: -17.841 tors. eta vs tors. theta energy: -27.491 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: 348 Temperature: 1.350000 Total energy: -297.665975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.665975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.870863 (E_RNA) where: Base-Base interactions energy: -207.881 where: short stacking energy: -100.787 Base-Backbone interact. energy: -0.482 local terms energy: -89.507483 where: bonds (distance) C4'-P energy: -18.383 bonds (distance) P-C4' energy: -20.741 flat angles C4'-P-C4' energy: -13.967 flat angles P-C4'-P energy: -15.461 tors. eta vs tors. theta energy: -20.955 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: 3 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -486.033665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.033665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.170734 (E_RNA) where: Base-Base interactions energy: -329.018 where: short stacking energy: -151.527 Base-Backbone interact. energy: -0.005 local terms energy: -157.147305 where: bonds (distance) C4'-P energy: -27.847 bonds (distance) P-C4' energy: -25.089 flat angles C4'-P-C4' energy: -35.015 flat angles P-C4'-P energy: -21.677 tors. eta vs tors. theta energy: -47.519 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -483.852318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.852318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.014535 (E_RNA) where: Base-Base interactions energy: -326.948 where: short stacking energy: -153.709 Base-Backbone interact. energy: -0.287 local terms energy: -156.780022 where: bonds (distance) C4'-P energy: -28.658 bonds (distance) P-C4' energy: -27.341 flat angles C4'-P-C4' energy: -34.242 flat angles P-C4'-P energy: -22.453 tors. eta vs tors. theta energy: -44.086 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: 2 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -481.553683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.553683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.711236 (E_RNA) where: Base-Base interactions energy: -329.898 where: short stacking energy: -153.385 Base-Backbone interact. energy: -0.238 local terms energy: -151.575143 where: bonds (distance) C4'-P energy: -28.706 bonds (distance) P-C4' energy: -25.909 flat angles C4'-P-C4' energy: -31.487 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: -44.012 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: 4, replica: 8 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -464.178316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.178316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.271187 (E_RNA) where: Base-Base interactions energy: -319.313 where: short stacking energy: -144.268 Base-Backbone interact. energy: -0.152 local terms energy: -144.806620 where: bonds (distance) C4'-P energy: -24.755 bonds (distance) P-C4' energy: -19.942 flat angles C4'-P-C4' energy: -31.500 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: -44.401 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: 6 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -467.030564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.030564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.094965 (E_RNA) where: Base-Base interactions energy: -319.938 where: short stacking energy: -147.731 Base-Backbone interact. energy: -0.114 local terms energy: -147.043113 where: bonds (distance) C4'-P energy: -24.534 bonds (distance) P-C4' energy: -27.689 flat angles C4'-P-C4' energy: -31.764 flat angles P-C4'-P energy: -20.178 tors. eta vs tors. theta energy: -42.878 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -417.482039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.482039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.482039 (E_RNA) where: Base-Base interactions energy: -291.727 where: short stacking energy: -127.964 Base-Backbone interact. energy: -0.538 local terms energy: -125.216545 where: bonds (distance) C4'-P energy: -26.950 bonds (distance) P-C4' energy: -14.410 flat angles C4'-P-C4' energy: -26.959 flat angles P-C4'-P energy: -19.861 tors. eta vs tors. theta energy: -37.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -440.160855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.160855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.626051 (E_RNA) where: Base-Base interactions energy: -303.271 where: short stacking energy: -136.910 Base-Backbone interact. energy: -0.055 local terms energy: -137.300091 where: bonds (distance) C4'-P energy: -22.654 bonds (distance) P-C4' energy: -23.319 flat angles C4'-P-C4' energy: -25.839 flat angles P-C4'-P energy: -23.980 tors. eta vs tors. theta energy: -41.508 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: 8, replica: 4 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -334.748942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.748942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.102361 (E_RNA) where: Base-Base interactions energy: -229.451 where: short stacking energy: -108.394 Base-Backbone interact. energy: -0.571 local terms energy: -105.080730 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -13.685 flat angles C4'-P-C4' energy: -25.005 flat angles P-C4'-P energy: -16.348 tors. eta vs tors. theta energy: -25.369 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -296.008224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.008224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.026381 (E_RNA) where: Base-Base interactions energy: -187.825 where: short stacking energy: -91.741 Base-Backbone interact. energy: -0.263 local terms energy: -107.938237 where: bonds (distance) C4'-P energy: -15.361 bonds (distance) P-C4' energy: -26.264 flat angles C4'-P-C4' energy: -22.591 flat angles P-C4'-P energy: -18.814 tors. eta vs tors. theta energy: -24.908 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -304.606755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.606755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.798864 (E_RNA) where: Base-Base interactions energy: -197.784 where: short stacking energy: -87.663 Base-Backbone interact. energy: -0.211 local terms energy: -106.803676 where: bonds (distance) C4'-P energy: -16.762 bonds (distance) P-C4' energy: -22.310 flat angles C4'-P-C4' energy: -30.908 flat angles P-C4'-P energy: -16.332 tors. eta vs tors. theta energy: -20.492 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -492.433324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.433324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.600589 (E_RNA) where: Base-Base interactions energy: -334.156 where: short stacking energy: -155.032 Base-Backbone interact. energy: -0.055 local terms energy: -158.389668 where: bonds (distance) C4'-P energy: -27.350 bonds (distance) P-C4' energy: -30.936 flat angles C4'-P-C4' energy: -30.892 flat angles P-C4'-P energy: -24.833 tors. eta vs tors. theta energy: -44.379 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: 2, replica: 3 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -486.949746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.949746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.969079 (E_RNA) where: Base-Base interactions energy: -337.022 where: short stacking energy: -148.230 Base-Backbone interact. energy: -0.002 local terms energy: -149.945350 where: bonds (distance) C4'-P energy: -19.318 bonds (distance) P-C4' energy: -29.112 flat angles C4'-P-C4' energy: -32.980 flat angles P-C4'-P energy: -24.168 tors. eta vs tors. theta energy: -44.367 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -469.926745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.926745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.010763 (E_RNA) where: Base-Base interactions energy: -327.548 where: short stacking energy: -148.270 Base-Backbone interact. energy: -0.722 local terms energy: -141.739977 where: bonds (distance) C4'-P energy: -21.507 bonds (distance) P-C4' energy: -28.167 flat angles C4'-P-C4' energy: -23.892 flat angles P-C4'-P energy: -25.024 tors. eta vs tors. theta energy: -43.150 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: 8 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -461.263140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.263140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.282221 (E_RNA) where: Base-Base interactions energy: -315.649 where: short stacking energy: -145.357 Base-Backbone interact. energy: -0.162 local terms energy: -145.471445 where: bonds (distance) C4'-P energy: -23.103 bonds (distance) P-C4' energy: -27.602 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -41.638 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -451.075542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.075542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.203170 (E_RNA) where: Base-Base interactions energy: -322.034 where: short stacking energy: -149.007 Base-Backbone interact. energy: -0.159 local terms energy: -129.010083 where: bonds (distance) C4'-P energy: -22.606 bonds (distance) P-C4' energy: -18.981 flat angles C4'-P-C4' energy: -28.898 flat angles P-C4'-P energy: -17.272 tors. eta vs tors. theta energy: -41.254 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -452.454182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.454182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.706961 (E_RNA) where: Base-Base interactions energy: -313.221 where: short stacking energy: -149.832 Base-Backbone interact. energy: -0.043 local terms energy: -139.443376 where: bonds (distance) C4'-P energy: -19.688 bonds (distance) P-C4' energy: -16.388 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -25.121 tors. eta vs tors. theta energy: -48.318 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -426.499063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.499063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.556178 (E_RNA) where: Base-Base interactions energy: -294.025 where: short stacking energy: -125.005 Base-Backbone interact. energy: -0.631 local terms energy: -131.899825 where: bonds (distance) C4'-P energy: -21.870 bonds (distance) P-C4' energy: -21.020 flat angles C4'-P-C4' energy: -32.491 flat angles P-C4'-P energy: -21.260 tors. eta vs tors. theta energy: -35.259 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -313.681118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.681118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.793037 (E_RNA) where: Base-Base interactions energy: -201.770 where: short stacking energy: -85.353 Base-Backbone interact. energy: -0.737 local terms energy: -111.285994 where: bonds (distance) C4'-P energy: -27.611 bonds (distance) P-C4' energy: -22.572 flat angles C4'-P-C4' energy: -22.480 flat angles P-C4'-P energy: -20.410 tors. eta vs tors. theta energy: -18.213 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: 350 Temperature: 1.300000 Total energy: -326.159960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.159960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.195004 (E_RNA) where: Base-Base interactions energy: -237.131 where: short stacking energy: -109.338 Base-Backbone interact. energy: -1.202 local terms energy: -87.861597 where: bonds (distance) C4'-P energy: -16.459 bonds (distance) P-C4' energy: -22.264 flat angles C4'-P-C4' energy: -16.150 flat angles P-C4'-P energy: -9.710 tors. eta vs tors. theta energy: -23.279 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -283.667265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.667265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.733581 (E_RNA) where: Base-Base interactions energy: -183.102 where: short stacking energy: -85.272 Base-Backbone interact. energy: -0.355 local terms energy: -100.277346 where: bonds (distance) C4'-P energy: -23.319 bonds (distance) P-C4' energy: -30.692 flat angles C4'-P-C4' energy: -18.826 flat angles P-C4'-P energy: -17.128 tors. eta vs tors. theta energy: -10.312 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -487.788241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.788241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.879302 (E_RNA) where: Base-Base interactions energy: -340.236 where: short stacking energy: -154.801 Base-Backbone interact. energy: -0.241 local terms energy: -147.401835 where: bonds (distance) C4'-P energy: -27.409 bonds (distance) P-C4' energy: -23.688 flat angles C4'-P-C4' energy: -31.703 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: -43.474 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: 2 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -478.166648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.166648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.200561 (E_RNA) where: Base-Base interactions energy: -329.520 where: short stacking energy: -152.393 Base-Backbone interact. energy: -0.044 local terms energy: -148.636661 where: bonds (distance) C4'-P energy: -28.046 bonds (distance) P-C4' energy: -28.212 flat angles C4'-P-C4' energy: -31.658 flat angles P-C4'-P energy: -18.778 tors. eta vs tors. theta energy: -41.943 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: 351 Temperature: 1.000000 Total energy: -472.395298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.395298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.494519 (E_RNA) where: Base-Base interactions energy: -318.865 where: short stacking energy: -154.906 Base-Backbone interact. energy: -0.739 local terms energy: -152.889797 where: bonds (distance) C4'-P energy: -26.622 bonds (distance) P-C4' energy: -29.052 flat angles C4'-P-C4' energy: -27.224 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -45.901 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: 6 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -464.037739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.037739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.102251 (E_RNA) where: Base-Base interactions energy: -320.134 where: short stacking energy: -143.189 Base-Backbone interact. energy: 0.815 local terms energy: -144.783719 where: bonds (distance) C4'-P energy: -26.014 bonds (distance) P-C4' energy: -26.285 flat angles C4'-P-C4' energy: -28.451 flat angles P-C4'-P energy: -21.680 tors. eta vs tors. theta energy: -42.354 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: 8 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -447.342196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.342196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.400263 (E_RNA) where: Base-Base interactions energy: -314.718 where: short stacking energy: -130.650 Base-Backbone interact. energy: -0.301 local terms energy: -132.381418 where: bonds (distance) C4'-P energy: -16.941 bonds (distance) P-C4' energy: -26.854 flat angles C4'-P-C4' energy: -27.886 flat angles P-C4'-P energy: -20.021 tors. eta vs tors. theta energy: -40.679 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: 9 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -442.964611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.964611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.024163 (E_RNA) where: Base-Base interactions energy: -308.172 where: short stacking energy: -140.185 Base-Backbone interact. energy: 1.995 local terms energy: -136.846500 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -24.920 flat angles C4'-P-C4' energy: -25.925 flat angles P-C4'-P energy: -18.839 tors. eta vs tors. theta energy: -41.694 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: 5 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -414.464712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.464712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.542114 (E_RNA) where: Base-Base interactions energy: -276.710 where: short stacking energy: -127.060 Base-Backbone interact. energy: 0.908 local terms energy: -138.740621 where: bonds (distance) C4'-P energy: -24.048 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -26.499 flat angles P-C4'-P energy: -21.555 tors. eta vs tors. theta energy: -37.934 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -305.585051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.585051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.010704 (E_RNA) where: Base-Base interactions energy: -200.824 where: short stacking energy: -89.994 Base-Backbone interact. energy: -0.483 local terms energy: -104.704222 where: bonds (distance) C4'-P energy: -28.894 bonds (distance) P-C4' energy: -22.361 flat angles C4'-P-C4' energy: -22.911 flat angles P-C4'-P energy: -10.517 tors. eta vs tors. theta energy: -20.021 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -289.560708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.560708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.063982 (E_RNA) where: Base-Base interactions energy: -189.906 where: short stacking energy: -89.522 Base-Backbone interact. energy: 0.083 local terms energy: -100.240338 where: bonds (distance) C4'-P energy: -20.735 bonds (distance) P-C4' energy: -27.132 flat angles C4'-P-C4' energy: -21.998 flat angles P-C4'-P energy: -18.292 tors. eta vs tors. theta energy: -12.083 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -268.027184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.027184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.159644 (E_RNA) where: Base-Base interactions energy: -181.781 where: short stacking energy: -77.402 Base-Backbone interact. energy: -0.306 local terms energy: -86.072578 where: bonds (distance) C4'-P energy: -16.964 bonds (distance) P-C4' energy: -25.011 flat angles C4'-P-C4' energy: -17.550 flat angles P-C4'-P energy: -15.324 tors. eta vs tors. theta energy: -11.223 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: 2 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -487.324330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.324330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.585337 (E_RNA) where: Base-Base interactions energy: -332.195 where: short stacking energy: -156.165 Base-Backbone interact. energy: -0.251 local terms energy: -155.139335 where: bonds (distance) C4'-P energy: -24.109 bonds (distance) P-C4' energy: -27.985 flat angles C4'-P-C4' energy: -34.673 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -44.979 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -483.403995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.403995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.462312 (E_RNA) where: Base-Base interactions energy: -332.105 where: short stacking energy: -155.848 Base-Backbone interact. energy: -0.004 local terms energy: -151.353149 where: bonds (distance) C4'-P energy: -22.175 bonds (distance) P-C4' energy: -28.622 flat angles C4'-P-C4' energy: -32.626 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -45.916 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -468.546957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.546957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.590594 (E_RNA) where: Base-Base interactions energy: -324.156 where: short stacking energy: -149.684 Base-Backbone interact. energy: -0.008 local terms energy: -144.427139 where: bonds (distance) C4'-P energy: -27.852 bonds (distance) P-C4' energy: -24.550 flat angles C4'-P-C4' energy: -26.085 flat angles P-C4'-P energy: -24.732 tors. eta vs tors. theta energy: -41.208 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -469.702472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.702472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.974956 (E_RNA) where: Base-Base interactions energy: -321.788 where: short stacking energy: -146.777 Base-Backbone interact. energy: -0.113 local terms energy: -148.073913 where: bonds (distance) C4'-P energy: -22.173 bonds (distance) P-C4' energy: -28.204 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: -44.422 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -452.377476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.377476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.397874 (E_RNA) where: Base-Base interactions energy: -309.989 where: short stacking energy: -148.917 Base-Backbone interact. energy: -0.080 local terms energy: -142.328689 where: bonds (distance) C4'-P energy: -26.129 bonds (distance) P-C4' energy: -26.318 flat angles C4'-P-C4' energy: -27.055 flat angles P-C4'-P energy: -19.752 tors. eta vs tors. theta energy: -43.075 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -461.673525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.673525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.886772 (E_RNA) where: Base-Base interactions energy: -317.779 where: short stacking energy: -140.147 Base-Backbone interact. energy: -1.130 local terms energy: -142.978485 where: bonds (distance) C4'-P energy: -27.268 bonds (distance) P-C4' energy: -22.009 flat angles C4'-P-C4' energy: -32.316 flat angles P-C4'-P energy: -21.017 tors. eta vs tors. theta energy: -40.369 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -422.383986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.383986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.542848 (E_RNA) where: Base-Base interactions energy: -288.801 where: short stacking energy: -130.082 Base-Backbone interact. energy: -0.686 local terms energy: -133.056268 where: bonds (distance) C4'-P energy: -27.232 bonds (distance) P-C4' energy: -25.758 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -14.087 tors. eta vs tors. theta energy: -35.373 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: 1 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -306.595457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.595457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.735104 (E_RNA) where: Base-Base interactions energy: -206.207 where: short stacking energy: -99.029 Base-Backbone interact. energy: -1.182 local terms energy: -99.345533 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -16.734 flat angles C4'-P-C4' energy: -25.377 flat angles P-C4'-P energy: -16.306 tors. eta vs tors. theta energy: -18.442 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -286.530947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.530947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.726536 (E_RNA) where: Base-Base interactions energy: -187.876 where: short stacking energy: -84.866 Base-Backbone interact. energy: -0.120 local terms energy: -98.730124 where: bonds (distance) C4'-P energy: -17.795 bonds (distance) P-C4' energy: -25.395 flat angles C4'-P-C4' energy: -19.095 flat angles P-C4'-P energy: -18.230 tors. eta vs tors. theta energy: -18.215 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: 7 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -260.549329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.549329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.664917 (E_RNA) where: Base-Base interactions energy: -173.817 where: short stacking energy: -75.420 Base-Backbone interact. energy: -0.380 local terms energy: -86.468030 where: bonds (distance) C4'-P energy: -19.758 bonds (distance) P-C4' energy: -26.233 flat angles C4'-P-C4' energy: -24.111 flat angles P-C4'-P energy: -10.310 tors. eta vs tors. theta energy: -6.057 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: 2 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -485.948744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.948744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.095150 (E_RNA) where: Base-Base interactions energy: -332.148 where: short stacking energy: -153.883 Base-Backbone interact. energy: -0.581 local terms energy: -153.366212 where: bonds (distance) C4'-P energy: -24.482 bonds (distance) P-C4' energy: -31.051 flat angles C4'-P-C4' energy: -27.604 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -45.876 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -482.351783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.351783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.427632 (E_RNA) where: Base-Base interactions energy: -324.883 where: short stacking energy: -150.547 Base-Backbone interact. energy: -0.012 local terms energy: -157.532275 where: bonds (distance) C4'-P energy: -28.547 bonds (distance) P-C4' energy: -29.233 flat angles C4'-P-C4' energy: -31.934 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -45.447 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -475.700834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.700834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.763546 (E_RNA) where: Base-Base interactions energy: -319.548 where: short stacking energy: -146.511 Base-Backbone interact. energy: -0.004 local terms energy: -156.211289 where: bonds (distance) C4'-P energy: -26.124 bonds (distance) P-C4' energy: -29.643 flat angles C4'-P-C4' energy: -30.272 flat angles P-C4'-P energy: -23.855 tors. eta vs tors. theta energy: -46.318 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -471.337993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.337993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.453593 (E_RNA) where: Base-Base interactions energy: -313.067 where: short stacking energy: -143.496 Base-Backbone interact. energy: -0.086 local terms energy: -158.301138 where: bonds (distance) C4'-P energy: -28.431 bonds (distance) P-C4' energy: -30.569 flat angles C4'-P-C4' energy: -31.669 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: -46.566 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: 6 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -463.330180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.330180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.379367 (E_RNA) where: Base-Base interactions energy: -310.800 where: short stacking energy: -143.674 Base-Backbone interact. energy: -0.013 local terms energy: -152.566306 where: bonds (distance) C4'-P energy: -26.647 bonds (distance) P-C4' energy: -29.058 flat angles C4'-P-C4' energy: -32.817 flat angles P-C4'-P energy: -20.529 tors. eta vs tors. theta energy: -43.514 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: 8 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -436.529716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.529716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.595486 (E_RNA) where: Base-Base interactions energy: -300.033 where: short stacking energy: -133.946 Base-Backbone interact. energy: -1.039 local terms energy: -135.523159 where: bonds (distance) C4'-P energy: -20.452 bonds (distance) P-C4' energy: -25.765 flat angles C4'-P-C4' energy: -30.462 flat angles P-C4'-P energy: -20.445 tors. eta vs tors. theta energy: -38.399 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: 353 Temperature: 1.200000 Total energy: -409.995423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.995423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.032883 (E_RNA) where: Base-Base interactions energy: -284.375 where: short stacking energy: -132.939 Base-Backbone interact. energy: -0.366 local terms energy: -125.291500 where: bonds (distance) C4'-P energy: -18.000 bonds (distance) P-C4' energy: -27.428 flat angles C4'-P-C4' energy: -26.853 flat angles P-C4'-P energy: -18.410 tors. eta vs tors. theta energy: -34.601 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -303.482675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.482675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.766798 (E_RNA) where: Base-Base interactions energy: -194.684 where: short stacking energy: -88.701 Base-Backbone interact. energy: -0.288 local terms energy: -108.794238 where: bonds (distance) C4'-P energy: -18.953 bonds (distance) P-C4' energy: -26.844 flat angles C4'-P-C4' energy: -25.422 flat angles P-C4'-P energy: -16.450 tors. eta vs tors. theta energy: -21.126 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -277.445961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.445961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.087546 (E_RNA) where: Base-Base interactions energy: -187.952 where: short stacking energy: -87.653 Base-Backbone interact. energy: -0.162 local terms energy: -89.972954 where: bonds (distance) C4'-P energy: -17.866 bonds (distance) P-C4' energy: -19.291 flat angles C4'-P-C4' energy: -27.825 flat angles P-C4'-P energy: -12.527 tors. eta vs tors. theta energy: -12.465 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -271.577419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.577419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.610045 (E_RNA) where: Base-Base interactions energy: -183.275 where: short stacking energy: -84.557 Base-Backbone interact. energy: -0.353 local terms energy: -87.982499 where: bonds (distance) C4'-P energy: -18.556 bonds (distance) P-C4' energy: -20.637 flat angles C4'-P-C4' energy: -18.545 flat angles P-C4'-P energy: -9.692 tors. eta vs tors. theta energy: -20.553 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: 354 Temperature: 0.900000 Total energy: -487.772027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.772027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.944650 (E_RNA) where: Base-Base interactions energy: -333.640 where: short stacking energy: -154.939 Base-Backbone interact. energy: -0.070 local terms energy: -154.234972 where: bonds (distance) C4'-P energy: -27.552 bonds (distance) P-C4' energy: -30.707 flat angles C4'-P-C4' energy: -29.208 flat angles P-C4'-P energy: -23.998 tors. eta vs tors. theta energy: -42.771 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -483.206386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.206386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.369603 (E_RNA) where: Base-Base interactions energy: -322.259 where: short stacking energy: -147.314 Base-Backbone interact. energy: -0.489 local terms energy: -160.620814 where: bonds (distance) C4'-P energy: -30.439 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -31.743 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: -45.494 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: 10 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -473.068967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.068967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.076098 (E_RNA) where: Base-Base interactions energy: -330.074 where: short stacking energy: -153.038 Base-Backbone interact. energy: -0.004 local terms energy: -142.998279 where: bonds (distance) C4'-P energy: -25.182 bonds (distance) P-C4' energy: -16.189 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -26.716 tors. eta vs tors. theta energy: -44.017 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: 9 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -467.144657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.144657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.295292 (E_RNA) where: Base-Base interactions energy: -319.394 where: short stacking energy: -143.655 Base-Backbone interact. energy: -0.237 local terms energy: -147.663880 where: bonds (distance) C4'-P energy: -27.711 bonds (distance) P-C4' energy: -25.533 flat angles C4'-P-C4' energy: -28.542 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -45.762 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -462.184286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.184286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.197246 (E_RNA) where: Base-Base interactions energy: -315.109 where: short stacking energy: -140.577 Base-Backbone interact. energy: -0.016 local terms energy: -147.072419 where: bonds (distance) C4'-P energy: -25.917 bonds (distance) P-C4' energy: -29.681 flat angles C4'-P-C4' energy: -28.475 flat angles P-C4'-P energy: -20.638 tors. eta vs tors. theta energy: -42.361 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -416.422040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.422040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.571866 (E_RNA) where: Base-Base interactions energy: -287.117 where: short stacking energy: -127.527 Base-Backbone interact. energy: -0.464 local terms energy: -128.991054 where: bonds (distance) C4'-P energy: -17.821 bonds (distance) P-C4' energy: -25.901 flat angles C4'-P-C4' energy: -30.516 flat angles P-C4'-P energy: -19.260 tors. eta vs tors. theta energy: -35.494 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: 7, replica: 5 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -410.461648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.461648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.805399 (E_RNA) where: Base-Base interactions energy: -277.181 where: short stacking energy: -126.497 Base-Backbone interact. energy: -0.146 local terms energy: -133.478248 where: bonds (distance) C4'-P energy: -20.849 bonds (distance) P-C4' energy: -19.151 flat angles C4'-P-C4' energy: -33.298 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: -40.152 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: 1 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -274.963611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.963611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.074301 (E_RNA) where: Base-Base interactions energy: -173.858 where: short stacking energy: -84.530 Base-Backbone interact. energy: 2.554 local terms energy: -103.770533 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -24.201 flat angles C4'-P-C4' energy: -23.508 flat angles P-C4'-P energy: -17.205 tors. eta vs tors. theta energy: -16.228 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: 7 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -276.910267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.910267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.983411 (E_RNA) where: Base-Base interactions energy: -175.939 where: short stacking energy: -73.321 Base-Backbone interact. energy: 1.559 local terms energy: -102.603619 where: bonds (distance) C4'-P energy: -26.453 bonds (distance) P-C4' energy: -25.363 flat angles C4'-P-C4' energy: -24.227 flat angles P-C4'-P energy: -15.837 tors. eta vs tors. theta energy: -10.724 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: 4 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -288.700511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.700511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.824347 (E_RNA) where: Base-Base interactions energy: -187.747 where: short stacking energy: -83.491 Base-Backbone interact. energy: -0.232 local terms energy: -100.845302 where: bonds (distance) C4'-P energy: -22.161 bonds (distance) P-C4' energy: -19.201 flat angles C4'-P-C4' energy: -23.247 flat angles P-C4'-P energy: -19.427 tors. eta vs tors. theta energy: -16.809 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: 3 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -492.135646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.135646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.139064 (E_RNA) where: Base-Base interactions energy: -330.729 where: short stacking energy: -155.636 Base-Backbone interact. energy: -0.033 local terms energy: -161.377489 where: bonds (distance) C4'-P energy: -28.303 bonds (distance) P-C4' energy: -33.283 flat angles C4'-P-C4' energy: -33.377 flat angles P-C4'-P energy: -27.605 tors. eta vs tors. theta energy: -38.810 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -482.704403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.704403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.735209 (E_RNA) where: Base-Base interactions energy: -334.695 where: short stacking energy: -157.612 Base-Backbone interact. energy: -0.328 local terms energy: -147.711764 where: bonds (distance) C4'-P energy: -25.512 bonds (distance) P-C4' energy: -23.608 flat angles C4'-P-C4' energy: -33.232 flat angles P-C4'-P energy: -20.292 tors. eta vs tors. theta energy: -45.068 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -479.693805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.693805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.696571 (E_RNA) where: Base-Base interactions energy: -327.525 where: short stacking energy: -149.312 Base-Backbone interact. energy: -0.023 local terms energy: -152.148562 where: bonds (distance) C4'-P energy: -24.572 bonds (distance) P-C4' energy: -31.316 flat angles C4'-P-C4' energy: -29.990 flat angles P-C4'-P energy: -19.004 tors. eta vs tors. theta energy: -47.267 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -468.611809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.611809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.717551 (E_RNA) where: Base-Base interactions energy: -318.872 where: short stacking energy: -146.120 Base-Backbone interact. energy: -0.502 local terms energy: -149.343872 where: bonds (distance) C4'-P energy: -29.478 bonds (distance) P-C4' energy: -25.878 flat angles C4'-P-C4' energy: -28.526 flat angles P-C4'-P energy: -21.464 tors. eta vs tors. theta energy: -43.998 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: 8 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -461.406457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.406457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.558744 (E_RNA) where: Base-Base interactions energy: -325.398 where: short stacking energy: -145.827 Base-Backbone interact. energy: -0.273 local terms energy: -135.888654 where: bonds (distance) C4'-P energy: -18.392 bonds (distance) P-C4' energy: -29.596 flat angles C4'-P-C4' energy: -25.183 flat angles P-C4'-P energy: -19.136 tors. eta vs tors. theta energy: -43.581 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: 6, replica: 5 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -411.543654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.543654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.685522 (E_RNA) where: Base-Base interactions energy: -280.267 where: short stacking energy: -130.082 Base-Backbone interact. energy: -0.177 local terms energy: -131.241478 where: bonds (distance) C4'-P energy: -14.951 bonds (distance) P-C4' energy: -26.469 flat angles C4'-P-C4' energy: -26.141 flat angles P-C4'-P energy: -21.523 tors. eta vs tors. theta energy: -42.158 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -437.282658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.282658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.480847 (E_RNA) where: Base-Base interactions energy: -310.571 where: short stacking energy: -141.896 Base-Backbone interact. energy: -0.268 local terms energy: -126.642563 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -22.933 flat angles C4'-P-C4' energy: -25.447 flat angles P-C4'-P energy: -16.784 tors. eta vs tors. theta energy: -37.616 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: 7 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -312.866732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.866732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.970362 (E_RNA) where: Base-Base interactions energy: -201.127 where: short stacking energy: -78.812 Base-Backbone interact. energy: -0.269 local terms energy: -111.574086 where: bonds (distance) C4'-P energy: -23.342 bonds (distance) P-C4' energy: -25.648 flat angles C4'-P-C4' energy: -30.708 flat angles P-C4'-P energy: -15.258 tors. eta vs tors. theta energy: -16.618 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: 355 Temperature: 1.300000 Total energy: -313.699487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.699487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.816459 (E_RNA) where: Base-Base interactions energy: -203.280 where: short stacking energy: -91.813 Base-Backbone interact. energy: -1.077 local terms energy: -109.460036 where: bonds (distance) C4'-P energy: -23.293 bonds (distance) P-C4' energy: -24.994 flat angles C4'-P-C4' energy: -26.627 flat angles P-C4'-P energy: -15.972 tors. eta vs tors. theta energy: -18.574 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: 355 Temperature: 1.350000 Total energy: -282.228389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.228389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.366731 (E_RNA) where: Base-Base interactions energy: -179.243 where: short stacking energy: -82.011 Base-Backbone interact. energy: -0.285 local terms energy: -102.839544 where: bonds (distance) C4'-P energy: -21.224 bonds (distance) P-C4' energy: -23.936 flat angles C4'-P-C4' energy: -18.213 flat angles P-C4'-P energy: -15.830 tors. eta vs tors. theta energy: -23.637 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -493.459326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.459326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.629127 (E_RNA) where: Base-Base interactions energy: -329.216 where: short stacking energy: -156.561 Base-Backbone interact. energy: 0.398 local terms energy: -164.810841 where: bonds (distance) C4'-P energy: -32.340 bonds (distance) P-C4' energy: -29.396 flat angles C4'-P-C4' energy: -28.638 flat angles P-C4'-P energy: -25.694 tors. eta vs tors. theta energy: -48.742 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -471.949046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.949046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.069174 (E_RNA) where: Base-Base interactions energy: -317.343 where: short stacking energy: -143.842 Base-Backbone interact. energy: -0.003 local terms energy: -154.723060 where: bonds (distance) C4'-P energy: -26.744 bonds (distance) P-C4' energy: -30.549 flat angles C4'-P-C4' energy: -32.784 flat angles P-C4'-P energy: -23.290 tors. eta vs tors. theta energy: -41.357 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: 3, replica: 9 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -472.817879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.817879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.965855 (E_RNA) where: Base-Base interactions energy: -330.130 where: short stacking energy: -145.018 Base-Backbone interact. energy: -0.080 local terms energy: -142.755495 where: bonds (distance) C4'-P energy: -25.455 bonds (distance) P-C4' energy: -26.526 flat angles C4'-P-C4' energy: -29.026 flat angles P-C4'-P energy: -20.842 tors. eta vs tors. theta energy: -40.906 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -473.213449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.213449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.323248 (E_RNA) where: Base-Base interactions energy: -322.927 where: short stacking energy: -154.425 Base-Backbone interact. energy: -0.579 local terms energy: -149.817362 where: bonds (distance) C4'-P energy: -24.739 bonds (distance) P-C4' energy: -22.849 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -48.071 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: 8 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -451.519744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.519744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.567671 (E_RNA) where: Base-Base interactions energy: -316.703 where: short stacking energy: -147.250 Base-Backbone interact. energy: -0.499 local terms energy: -134.365352 where: bonds (distance) C4'-P energy: -19.930 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -26.564 flat angles P-C4'-P energy: -20.285 tors. eta vs tors. theta energy: -42.957 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: 5 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -428.659811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.659811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.718173 (E_RNA) where: Base-Base interactions energy: -287.369 where: short stacking energy: -136.384 Base-Backbone interact. energy: -0.073 local terms energy: -141.276368 where: bonds (distance) C4'-P energy: -28.680 bonds (distance) P-C4' energy: -23.926 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -15.991 tors. eta vs tors. theta energy: -40.448 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: 6 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -433.453483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.453483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.976632 (E_RNA) where: Base-Base interactions energy: -295.639 where: short stacking energy: -133.834 Base-Backbone interact. energy: -0.023 local terms energy: -138.314965 where: bonds (distance) C4'-P energy: -23.550 bonds (distance) P-C4' energy: -25.689 flat angles C4'-P-C4' energy: -28.077 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -40.492 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -358.209705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.209705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.703243 (E_RNA) where: Base-Base interactions energy: -248.204 where: short stacking energy: -115.817 Base-Backbone interact. energy: -0.387 local terms energy: -110.111935 where: bonds (distance) C4'-P energy: -18.720 bonds (distance) P-C4' energy: -24.566 flat angles C4'-P-C4' energy: -21.983 flat angles P-C4'-P energy: -17.792 tors. eta vs tors. theta energy: -27.052 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: 9, replica: 4 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -290.714045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.714045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.773136 (E_RNA) where: Base-Base interactions energy: -190.045 where: short stacking energy: -87.882 Base-Backbone interact. energy: 0.737 local terms energy: -101.465201 where: bonds (distance) C4'-P energy: -20.356 bonds (distance) P-C4' energy: -20.213 flat angles C4'-P-C4' energy: -20.101 flat angles P-C4'-P energy: -16.993 tors. eta vs tors. theta energy: -23.804 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -287.669850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.669850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.982922 (E_RNA) where: Base-Base interactions energy: -185.473 where: short stacking energy: -96.288 Base-Backbone interact. energy: 1.056 local terms energy: -103.566197 where: bonds (distance) C4'-P energy: -27.619 bonds (distance) P-C4' energy: -22.258 flat angles C4'-P-C4' energy: -18.754 flat angles P-C4'-P energy: -19.057 tors. eta vs tors. theta energy: -15.878 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: 10 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -490.301659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.301659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.355240 (E_RNA) where: Base-Base interactions energy: -335.249 where: short stacking energy: -153.991 Base-Backbone interact. energy: -0.040 local terms energy: -155.066142 where: bonds (distance) C4'-P energy: -28.981 bonds (distance) P-C4' energy: -29.814 flat angles C4'-P-C4' energy: -28.322 flat angles P-C4'-P energy: -22.528 tors. eta vs tors. theta energy: -45.420 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: 9 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -478.324357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.324357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.413480 (E_RNA) where: Base-Base interactions energy: -324.850 where: short stacking energy: -149.226 Base-Backbone interact. energy: -0.317 local terms energy: -153.246368 where: bonds (distance) C4'-P energy: -25.331 bonds (distance) P-C4' energy: -28.660 flat angles C4'-P-C4' energy: -33.167 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -44.182 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: 357 Temperature: 1.000000 Total energy: -450.985217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.985217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.006505 (E_RNA) where: Base-Base interactions energy: -307.245 where: short stacking energy: -132.726 Base-Backbone interact. energy: -0.457 local terms energy: -143.303699 where: bonds (distance) C4'-P energy: -28.299 bonds (distance) P-C4' energy: -25.897 flat angles C4'-P-C4' energy: -27.933 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -39.662 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -465.641071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.641071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.854238 (E_RNA) where: Base-Base interactions energy: -321.150 where: short stacking energy: -150.192 Base-Backbone interact. energy: -0.461 local terms energy: -144.243193 where: bonds (distance) C4'-P energy: -23.604 bonds (distance) P-C4' energy: -27.434 flat angles C4'-P-C4' energy: -27.694 flat angles P-C4'-P energy: -20.818 tors. eta vs tors. theta energy: -44.692 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: 2 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -479.797331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.797331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.916750 (E_RNA) where: Base-Base interactions energy: -325.184 where: short stacking energy: -150.379 Base-Backbone interact. energy: -0.105 local terms energy: -154.627797 where: bonds (distance) C4'-P energy: -31.247 bonds (distance) P-C4' energy: -28.509 flat angles C4'-P-C4' energy: -32.720 flat angles P-C4'-P energy: -19.043 tors. eta vs tors. theta energy: -43.109 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: 357 Temperature: 1.150000 Total energy: -429.242021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.242021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.242021 (E_RNA) where: Base-Base interactions energy: -298.703 where: short stacking energy: -139.874 Base-Backbone interact. energy: -0.012 local terms energy: -130.526729 where: bonds (distance) C4'-P energy: -17.473 bonds (distance) P-C4' energy: -23.801 flat angles C4'-P-C4' energy: -30.920 flat angles P-C4'-P energy: -18.457 tors. eta vs tors. theta energy: -39.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -395.050291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.050291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.136179 (E_RNA) where: Base-Base interactions energy: -267.631 where: short stacking energy: -121.089 Base-Backbone interact. energy: -0.963 local terms energy: -126.542132 where: bonds (distance) C4'-P energy: -26.389 bonds (distance) P-C4' energy: -25.851 flat angles C4'-P-C4' energy: -21.628 flat angles P-C4'-P energy: -19.457 tors. eta vs tors. theta energy: -33.217 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -319.657270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.657270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.849982 (E_RNA) where: Base-Base interactions energy: -204.816 where: short stacking energy: -98.918 Base-Backbone interact. energy: -0.561 local terms energy: -114.472275 where: bonds (distance) C4'-P energy: -20.663 bonds (distance) P-C4' energy: -26.501 flat angles C4'-P-C4' energy: -30.356 flat angles P-C4'-P energy: -19.974 tors. eta vs tors. theta energy: -16.978 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: 4 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -286.130402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.130402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.536373 (E_RNA) where: Base-Base interactions energy: -202.405 where: short stacking energy: -82.695 Base-Backbone interact. energy: 1.984 local terms energy: -86.115898 where: bonds (distance) C4'-P energy: -21.427 bonds (distance) P-C4' energy: -17.649 flat angles C4'-P-C4' energy: -19.500 flat angles P-C4'-P energy: -16.619 tors. eta vs tors. theta energy: -10.922 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: 10, replica: 1 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -293.838744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.838744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.990976 (E_RNA) where: Base-Base interactions energy: -189.449 where: short stacking energy: -82.925 Base-Backbone interact. energy: 0.602 local terms energy: -105.143792 where: bonds (distance) C4'-P energy: -19.627 bonds (distance) P-C4' energy: -21.235 flat angles C4'-P-C4' energy: -27.181 flat angles P-C4'-P energy: -18.255 tors. eta vs tors. theta energy: -18.846 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: 9 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -487.879287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.879287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.882811 (E_RNA) where: Base-Base interactions energy: -330.271 where: short stacking energy: -150.450 Base-Backbone interact. energy: -0.078 local terms energy: -157.533609 where: bonds (distance) C4'-P energy: -23.882 bonds (distance) P-C4' energy: -29.690 flat angles C4'-P-C4' energy: -32.966 flat angles P-C4'-P energy: -25.101 tors. eta vs tors. theta energy: -45.895 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -485.936089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.936089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.134588 (E_RNA) where: Base-Base interactions energy: -329.080 where: short stacking energy: -154.663 Base-Backbone interact. energy: 0.308 local terms energy: -157.362446 where: bonds (distance) C4'-P energy: -20.617 bonds (distance) P-C4' energy: -30.513 flat angles C4'-P-C4' energy: -34.963 flat angles P-C4'-P energy: -24.278 tors. eta vs tors. theta energy: -46.992 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: 3, replica: 8 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -468.871009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.871009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.871009 (E_RNA) where: Base-Base interactions energy: -314.323 where: short stacking energy: -136.152 Base-Backbone interact. energy: -0.034 local terms energy: -154.514193 where: bonds (distance) C4'-P energy: -27.482 bonds (distance) P-C4' energy: -29.010 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: -43.479 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -432.769825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.769825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.868260 (E_RNA) where: Base-Base interactions energy: -289.216 where: short stacking energy: -135.982 Base-Backbone interact. energy: -0.655 local terms energy: -142.997558 where: bonds (distance) C4'-P energy: -26.370 bonds (distance) P-C4' energy: -30.169 flat angles C4'-P-C4' energy: -31.270 flat angles P-C4'-P energy: -16.705 tors. eta vs tors. theta energy: -38.484 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: 5 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -424.850141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.850141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.896116 (E_RNA) where: Base-Base interactions energy: -288.613 where: short stacking energy: -134.016 Base-Backbone interact. energy: -0.021 local terms energy: -136.262548 where: bonds (distance) C4'-P energy: -25.298 bonds (distance) P-C4' energy: -26.981 flat angles C4'-P-C4' energy: -29.411 flat angles P-C4'-P energy: -17.048 tors. eta vs tors. theta energy: -37.524 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: 2 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -451.062999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.062999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.186269 (E_RNA) where: Base-Base interactions energy: -315.217 where: short stacking energy: -139.807 Base-Backbone interact. energy: -0.200 local terms energy: -135.769569 where: bonds (distance) C4'-P energy: -22.110 bonds (distance) P-C4' energy: -22.792 flat angles C4'-P-C4' energy: -27.629 flat angles P-C4'-P energy: -19.064 tors. eta vs tors. theta energy: -44.174 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: 358 Temperature: 1.200000 Total energy: -338.595333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.595333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.796488 (E_RNA) where: Base-Base interactions energy: -225.385 where: short stacking energy: -107.104 Base-Backbone interact. energy: 0.852 local terms energy: -114.263637 where: bonds (distance) C4'-P energy: -19.991 bonds (distance) P-C4' energy: -30.030 flat angles C4'-P-C4' energy: -24.580 flat angles P-C4'-P energy: -12.479 tors. eta vs tors. theta energy: -27.184 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: 358 Temperature: 1.250000 Total energy: -341.185822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.185822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.328225 (E_RNA) where: Base-Base interactions energy: -222.786 where: short stacking energy: -98.023 Base-Backbone interact. energy: -0.843 local terms energy: -117.698482 where: bonds (distance) C4'-P energy: -21.633 bonds (distance) P-C4' energy: -25.574 flat angles C4'-P-C4' energy: -19.880 flat angles P-C4'-P energy: -15.658 tors. eta vs tors. theta energy: -34.954 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: 1 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -291.253796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.253796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.344633 (E_RNA) where: Base-Base interactions energy: -186.316 where: short stacking energy: -91.489 Base-Backbone interact. energy: -0.957 local terms energy: -104.071341 where: bonds (distance) C4'-P energy: -23.053 bonds (distance) P-C4' energy: -22.553 flat angles C4'-P-C4' energy: -25.134 flat angles P-C4'-P energy: -15.351 tors. eta vs tors. theta energy: -17.981 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: 4 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -261.161895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.161895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.240993 (E_RNA) where: Base-Base interactions energy: -174.226 where: short stacking energy: -69.557 Base-Backbone interact. energy: -0.074 local terms energy: -86.940591 where: bonds (distance) C4'-P energy: -15.426 bonds (distance) P-C4' energy: -20.064 flat angles C4'-P-C4' energy: -25.041 flat angles P-C4'-P energy: -15.876 tors. eta vs tors. theta energy: -10.534 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: 9 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -484.643777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.643777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.736988 (E_RNA) where: Base-Base interactions energy: -330.885 where: short stacking energy: -155.805 Base-Backbone interact. energy: -0.046 local terms energy: -153.806097 where: bonds (distance) C4'-P energy: -23.431 bonds (distance) P-C4' energy: -29.123 flat angles C4'-P-C4' energy: -29.492 flat angles P-C4'-P energy: -24.031 tors. eta vs tors. theta energy: -47.730 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: 8 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -477.723770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.723770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.924756 (E_RNA) where: Base-Base interactions energy: -335.070 where: short stacking energy: -150.240 Base-Backbone interact. energy: -0.006 local terms energy: -142.847886 where: bonds (distance) C4'-P energy: -28.730 bonds (distance) P-C4' energy: -27.567 flat angles C4'-P-C4' energy: -26.482 flat angles P-C4'-P energy: -16.900 tors. eta vs tors. theta energy: -43.169 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -484.997715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.997715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.040632 (E_RNA) where: Base-Base interactions energy: -327.631 where: short stacking energy: -152.092 Base-Backbone interact. energy: -0.042 local terms energy: -157.367488 where: bonds (distance) C4'-P energy: -27.827 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -32.566 flat angles P-C4'-P energy: -19.635 tors. eta vs tors. theta energy: -48.687 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -442.042496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.042496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.120225 (E_RNA) where: Base-Base interactions energy: -299.637 where: short stacking energy: -146.168 Base-Backbone interact. energy: -0.049 local terms energy: -142.434381 where: bonds (distance) C4'-P energy: -22.817 bonds (distance) P-C4' energy: -29.601 flat angles C4'-P-C4' energy: -27.348 flat angles P-C4'-P energy: -22.167 tors. eta vs tors. theta energy: -40.501 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: 5 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -420.324596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.324596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.440747 (E_RNA) where: Base-Base interactions energy: -288.846 where: short stacking energy: -136.948 Base-Backbone interact. energy: -0.461 local terms energy: -131.133981 where: bonds (distance) C4'-P energy: -25.194 bonds (distance) P-C4' energy: -26.265 flat angles C4'-P-C4' energy: -23.687 flat angles P-C4'-P energy: -19.512 tors. eta vs tors. theta energy: -36.476 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: 2 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -432.879656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.879656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.929354 (E_RNA) where: Base-Base interactions energy: -291.142 where: short stacking energy: -130.169 Base-Backbone interact. energy: -0.138 local terms energy: -141.648969 where: bonds (distance) C4'-P energy: -26.967 bonds (distance) P-C4' energy: -25.782 flat angles C4'-P-C4' energy: -27.027 flat angles P-C4'-P energy: -23.025 tors. eta vs tors. theta energy: -38.849 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -332.759207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.759207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.786933 (E_RNA) where: Base-Base interactions energy: -222.368 where: short stacking energy: -103.482 Base-Backbone interact. energy: -0.171 local terms energy: -110.247552 where: bonds (distance) C4'-P energy: -18.584 bonds (distance) P-C4' energy: -24.997 flat angles C4'-P-C4' energy: -25.705 flat angles P-C4'-P energy: -16.727 tors. eta vs tors. theta energy: -24.235 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -306.917594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.917594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.181956 (E_RNA) where: Base-Base interactions energy: -211.697 where: short stacking energy: -90.062 Base-Backbone interact. energy: -0.179 local terms energy: -95.306648 where: bonds (distance) C4'-P energy: -13.480 bonds (distance) P-C4' energy: -23.691 flat angles C4'-P-C4' energy: -24.727 flat angles P-C4'-P energy: -17.960 tors. eta vs tors. theta energy: -15.448 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: 6 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -325.072444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.072444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.329001 (E_RNA) where: Base-Base interactions energy: -209.823 where: short stacking energy: -106.768 Base-Backbone interact. energy: -0.093 local terms energy: -115.412499 where: bonds (distance) C4'-P energy: -22.289 bonds (distance) P-C4' energy: -22.390 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -17.528 tors. eta vs tors. theta energy: -25.673 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: 4 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -278.739873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.739873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.841488 (E_RNA) where: Base-Base interactions energy: -178.415 where: short stacking energy: -80.384 Base-Backbone interact. energy: 0.323 local terms energy: -100.749136 where: bonds (distance) C4'-P energy: -23.094 bonds (distance) P-C4' energy: -23.160 flat angles C4'-P-C4' energy: -20.148 flat angles P-C4'-P energy: -18.142 tors. eta vs tors. theta energy: -16.205 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -488.553978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.553978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.571294 (E_RNA) where: Base-Base interactions energy: -338.919 where: short stacking energy: -160.656 Base-Backbone interact. energy: -0.296 local terms energy: -149.356282 where: bonds (distance) C4'-P energy: -26.290 bonds (distance) P-C4' energy: -27.557 flat angles C4'-P-C4' energy: -28.379 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -43.546 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -484.541662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.541662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.548192 (E_RNA) where: Base-Base interactions energy: -328.987 where: short stacking energy: -153.654 Base-Backbone interact. energy: -0.025 local terms energy: -155.535855 where: bonds (distance) C4'-P energy: -25.073 bonds (distance) P-C4' energy: -26.718 flat angles C4'-P-C4' energy: -32.546 flat angles P-C4'-P energy: -25.713 tors. eta vs tors. theta energy: -45.485 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: 360 Temperature: 1.000000 Total energy: -474.501143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.501143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.501143 (E_RNA) where: Base-Base interactions energy: -327.905 where: short stacking energy: -151.253 Base-Backbone interact. energy: -0.041 local terms energy: -146.554829 where: bonds (distance) C4'-P energy: -22.204 bonds (distance) P-C4' energy: -24.127 flat angles C4'-P-C4' energy: -32.999 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -43.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -435.595727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.595727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.626343 (E_RNA) where: Base-Base interactions energy: -304.630 where: short stacking energy: -142.513 Base-Backbone interact. energy: -0.110 local terms energy: -130.886323 where: bonds (distance) C4'-P energy: -14.498 bonds (distance) P-C4' energy: -28.311 flat angles C4'-P-C4' energy: -26.497 flat angles P-C4'-P energy: -18.313 tors. eta vs tors. theta energy: -43.267 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: 360 Temperature: 1.100000 Total energy: -420.335574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.335574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.390566 (E_RNA) where: Base-Base interactions energy: -295.110 where: short stacking energy: -141.148 Base-Backbone interact. energy: -0.233 local terms energy: -125.047525 where: bonds (distance) C4'-P energy: -28.290 bonds (distance) P-C4' energy: -28.286 flat angles C4'-P-C4' energy: -23.916 flat angles P-C4'-P energy: -8.779 tors. eta vs tors. theta energy: -35.776 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -439.026853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.026853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.026853 (E_RNA) where: Base-Base interactions energy: -301.897 where: short stacking energy: -134.034 Base-Backbone interact. energy: -0.065 local terms energy: -137.064097 where: bonds (distance) C4'-P energy: -22.727 bonds (distance) P-C4' energy: -23.384 flat angles C4'-P-C4' energy: -31.034 flat angles P-C4'-P energy: -19.793 tors. eta vs tors. theta energy: -40.126 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -324.962818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.962818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.038562 (E_RNA) where: Base-Base interactions energy: -214.158 where: short stacking energy: -106.376 Base-Backbone interact. energy: -0.253 local terms energy: -110.627385 where: bonds (distance) C4'-P energy: -17.322 bonds (distance) P-C4' energy: -29.829 flat angles C4'-P-C4' energy: -22.529 flat angles P-C4'-P energy: -18.885 tors. eta vs tors. theta energy: -22.061 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -330.747977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.747977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.005917 (E_RNA) where: Base-Base interactions energy: -214.819 where: short stacking energy: -97.024 Base-Backbone interact. energy: -0.411 local terms energy: -115.776107 where: bonds (distance) C4'-P energy: -24.249 bonds (distance) P-C4' energy: -25.447 flat angles C4'-P-C4' energy: -24.840 flat angles P-C4'-P energy: -18.820 tors. eta vs tors. theta energy: -22.420 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -310.560531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.560531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.687364 (E_RNA) where: Base-Base interactions energy: -212.258 where: short stacking energy: -98.645 Base-Backbone interact. energy: -0.221 local terms energy: -98.208166 where: bonds (distance) C4'-P energy: -10.758 bonds (distance) P-C4' energy: -25.857 flat angles C4'-P-C4' energy: -27.934 flat angles P-C4'-P energy: -11.112 tors. eta vs tors. theta energy: -22.548 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: 4 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -294.085565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.085565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.407224 (E_RNA) where: Base-Base interactions energy: -189.587 where: short stacking energy: -86.788 Base-Backbone interact. energy: -0.390 local terms energy: -104.429871 where: bonds (distance) C4'-P energy: -20.332 bonds (distance) P-C4' energy: -26.098 flat angles C4'-P-C4' energy: -27.687 flat angles P-C4'-P energy: -11.926 tors. eta vs tors. theta energy: -18.387 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -490.741866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.741866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.762190 (E_RNA) where: Base-Base interactions energy: -335.821 where: short stacking energy: -155.777 Base-Backbone interact. energy: -0.001 local terms energy: -154.940091 where: bonds (distance) C4'-P energy: -29.218 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -31.922 flat angles P-C4'-P energy: -24.330 tors. eta vs tors. theta energy: -42.480 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: 361 Temperature: 0.950000 Total energy: -483.509051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.509051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.585426 (E_RNA) where: Base-Base interactions energy: -329.305 where: short stacking energy: -152.098 Base-Backbone interact. energy: -0.002 local terms energy: -154.277665 where: bonds (distance) C4'-P energy: -22.892 bonds (distance) P-C4' energy: -31.241 flat angles C4'-P-C4' energy: -30.659 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -47.102 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -477.159465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.159465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.338537 (E_RNA) where: Base-Base interactions energy: -327.031 where: short stacking energy: -151.926 Base-Backbone interact. energy: -0.017 local terms energy: -150.291003 where: bonds (distance) C4'-P energy: -26.205 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: -44.828 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: 5 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -425.979655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.979655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.979655 (E_RNA) where: Base-Base interactions energy: -288.339 where: short stacking energy: -134.447 Base-Backbone interact. energy: -0.441 local terms energy: -137.199559 where: bonds (distance) C4'-P energy: -25.300 bonds (distance) P-C4' energy: -23.858 flat angles C4'-P-C4' energy: -32.369 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: -34.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -412.454627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.454627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.572116 (E_RNA) where: Base-Base interactions energy: -281.521 where: short stacking energy: -134.730 Base-Backbone interact. energy: 0.258 local terms energy: -131.308989 where: bonds (distance) C4'-P energy: -22.495 bonds (distance) P-C4' energy: -26.035 flat angles C4'-P-C4' energy: -27.045 flat angles P-C4'-P energy: -15.120 tors. eta vs tors. theta energy: -40.614 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: 2 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -445.999062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.999062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.056817 (E_RNA) where: Base-Base interactions energy: -308.934 where: short stacking energy: -128.241 Base-Backbone interact. energy: -0.012 local terms energy: -137.111337 where: bonds (distance) C4'-P energy: -29.720 bonds (distance) P-C4' energy: -21.759 flat angles C4'-P-C4' energy: -28.569 flat angles P-C4'-P energy: -11.803 tors. eta vs tors. theta energy: -45.260 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: 1 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -311.764919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.764919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.795212 (E_RNA) where: Base-Base interactions energy: -212.582 where: short stacking energy: -92.284 Base-Backbone interact. energy: -0.255 local terms energy: -98.957970 where: bonds (distance) C4'-P energy: -20.892 bonds (distance) P-C4' energy: -18.077 flat angles C4'-P-C4' energy: -24.240 flat angles P-C4'-P energy: -17.276 tors. eta vs tors. theta energy: -18.472 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: 361 Temperature: 1.250000 Total energy: -310.563110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.563110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.760501 (E_RNA) where: Base-Base interactions energy: -196.198 where: short stacking energy: -91.002 Base-Backbone interact. energy: -0.895 local terms energy: -113.668047 where: bonds (distance) C4'-P energy: -24.204 bonds (distance) P-C4' energy: -26.183 flat angles C4'-P-C4' energy: -22.631 flat angles P-C4'-P energy: -18.164 tors. eta vs tors. theta energy: -22.487 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -286.202856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.202856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.448013 (E_RNA) where: Base-Base interactions energy: -180.806 where: short stacking energy: -85.523 Base-Backbone interact. energy: -0.721 local terms energy: -104.920649 where: bonds (distance) C4'-P energy: -14.555 bonds (distance) P-C4' energy: -27.704 flat angles C4'-P-C4' energy: -24.103 flat angles P-C4'-P energy: -18.509 tors. eta vs tors. theta energy: -20.050 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: 4 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -284.657136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.657136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.756938 (E_RNA) where: Base-Base interactions energy: -194.926 where: short stacking energy: -95.542 Base-Backbone interact. energy: -0.228 local terms energy: -89.603778 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -23.763 flat angles C4'-P-C4' energy: -17.514 flat angles P-C4'-P energy: -14.746 tors. eta vs tors. theta energy: -12.575 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: 9 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -490.943836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.943836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.943836 (E_RNA) where: Base-Base interactions energy: -335.756 where: short stacking energy: -158.235 Base-Backbone interact. energy: 0.565 local terms energy: -155.752688 where: bonds (distance) C4'-P energy: -28.004 bonds (distance) P-C4' energy: -32.344 flat angles C4'-P-C4' energy: -29.671 flat angles P-C4'-P energy: -22.654 tors. eta vs tors. theta energy: -43.079 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: 10 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -479.920697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.920697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.004518 (E_RNA) where: Base-Base interactions energy: -326.669 where: short stacking energy: -143.452 Base-Backbone interact. energy: -0.024 local terms energy: -153.311765 where: bonds (distance) C4'-P energy: -30.845 bonds (distance) P-C4' energy: -28.582 flat angles C4'-P-C4' energy: -30.015 flat angles P-C4'-P energy: -24.651 tors. eta vs tors. theta energy: -39.219 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -480.330139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.330139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.330139 (E_RNA) where: Base-Base interactions energy: -335.176 where: short stacking energy: -148.472 Base-Backbone interact. energy: -0.043 local terms energy: -145.111213 where: bonds (distance) C4'-P energy: -23.205 bonds (distance) P-C4' energy: -26.101 flat angles C4'-P-C4' energy: -27.812 flat angles P-C4'-P energy: -21.334 tors. eta vs tors. theta energy: -46.659 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -440.935118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.935118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.019111 (E_RNA) where: Base-Base interactions energy: -302.569 where: short stacking energy: -145.122 Base-Backbone interact. energy: -0.430 local terms energy: -138.019884 where: bonds (distance) C4'-P energy: -27.230 bonds (distance) P-C4' energy: -24.881 flat angles C4'-P-C4' energy: -26.386 flat angles P-C4'-P energy: -19.969 tors. eta vs tors. theta energy: -39.553 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: 2 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -463.611651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.611651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.743665 (E_RNA) where: Base-Base interactions energy: -320.995 where: short stacking energy: -148.342 Base-Backbone interact. energy: -0.722 local terms energy: -142.027137 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -22.857 flat angles C4'-P-C4' energy: -33.825 flat angles P-C4'-P energy: -21.392 tors. eta vs tors. theta energy: -41.395 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -411.579949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.579949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.579949 (E_RNA) where: Base-Base interactions energy: -276.286 where: short stacking energy: -125.116 Base-Backbone interact. energy: 0.104 local terms energy: -135.397935 where: bonds (distance) C4'-P energy: -23.585 bonds (distance) P-C4' energy: -24.668 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -33.977 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: 7, replica: 1 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -315.872667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.872667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.921715 (E_RNA) where: Base-Base interactions energy: -209.000 where: short stacking energy: -88.503 Base-Backbone interact. energy: 1.208 local terms energy: -108.130266 where: bonds (distance) C4'-P energy: -25.441 bonds (distance) P-C4' energy: -23.777 flat angles C4'-P-C4' energy: -16.208 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -22.163 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -328.491225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.491225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.750507 (E_RNA) where: Base-Base interactions energy: -214.398 where: short stacking energy: -102.449 Base-Backbone interact. energy: 1.182 local terms energy: -115.535015 where: bonds (distance) C4'-P energy: -17.486 bonds (distance) P-C4' energy: -21.919 flat angles C4'-P-C4' energy: -26.723 flat angles P-C4'-P energy: -19.127 tors. eta vs tors. theta energy: -30.280 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: 4 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -278.096475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.096475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.124868 (E_RNA) where: Base-Base interactions energy: -169.445 where: short stacking energy: -78.095 Base-Backbone interact. energy: -0.212 local terms energy: -108.467450 where: bonds (distance) C4'-P energy: -25.301 bonds (distance) P-C4' energy: -25.193 flat angles C4'-P-C4' energy: -25.977 flat angles P-C4'-P energy: -17.819 tors. eta vs tors. theta energy: -14.177 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: 7 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -292.475151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.475151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.497469 (E_RNA) where: Base-Base interactions energy: -199.676 where: short stacking energy: -85.546 Base-Backbone interact. energy: -0.127 local terms energy: -92.694785 where: bonds (distance) C4'-P energy: -20.980 bonds (distance) P-C4' energy: -23.637 flat angles C4'-P-C4' energy: -22.580 flat angles P-C4'-P energy: -11.771 tors. eta vs tors. theta energy: -13.727 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: 1, replica: 9 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -499.053440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.053440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.107736 (E_RNA) where: Base-Base interactions energy: -340.565 where: short stacking energy: -144.248 Base-Backbone interact. energy: 0.464 local terms energy: -159.006662 where: bonds (distance) C4'-P energy: -27.977 bonds (distance) P-C4' energy: -30.229 flat angles C4'-P-C4' energy: -34.273 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -43.570 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -485.470728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.470728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.481198 (E_RNA) where: Base-Base interactions energy: -341.481 where: short stacking energy: -153.058 Base-Backbone interact. energy: -0.031 local terms energy: -143.969203 where: bonds (distance) C4'-P energy: -22.565 bonds (distance) P-C4' energy: -23.685 flat angles C4'-P-C4' energy: -30.930 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: -43.649 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -470.031211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.031211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.205082 (E_RNA) where: Base-Base interactions energy: -320.653 where: short stacking energy: -151.304 Base-Backbone interact. energy: -0.515 local terms energy: -149.037802 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -26.594 flat angles C4'-P-C4' energy: -31.240 flat angles P-C4'-P energy: -21.537 tors. eta vs tors. theta energy: -41.802 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -455.762324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.762324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.808939 (E_RNA) where: Base-Base interactions energy: -315.367 where: short stacking energy: -144.597 Base-Backbone interact. energy: -0.319 local terms energy: -140.122707 where: bonds (distance) C4'-P energy: -21.551 bonds (distance) P-C4' energy: -25.190 flat angles C4'-P-C4' energy: -28.171 flat angles P-C4'-P energy: -20.637 tors. eta vs tors. theta energy: -44.574 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: 5 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -429.672280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.672280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.683950 (E_RNA) where: Base-Base interactions energy: -287.635 where: short stacking energy: -126.298 Base-Backbone interact. energy: -0.701 local terms energy: -141.347564 where: bonds (distance) C4'-P energy: -24.751 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -33.487 flat angles P-C4'-P energy: -16.960 tors. eta vs tors. theta energy: -39.159 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: 363 Temperature: 1.150000 Total energy: -406.262200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.262200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.336255 (E_RNA) where: Base-Base interactions energy: -274.782 where: short stacking energy: -122.108 Base-Backbone interact. energy: -0.084 local terms energy: -131.470484 where: bonds (distance) C4'-P energy: -24.047 bonds (distance) P-C4' energy: -26.985 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -17.054 tors. eta vs tors. theta energy: -33.508 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: 7, replica: 1 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -296.719707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.719707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.901775 (E_RNA) where: Base-Base interactions energy: -180.254 where: short stacking energy: -84.955 Base-Backbone interact. energy: -0.608 local terms energy: -116.040570 where: bonds (distance) C4'-P energy: -26.460 bonds (distance) P-C4' energy: -26.541 flat angles C4'-P-C4' energy: -31.262 flat angles P-C4'-P energy: -14.245 tors. eta vs tors. theta energy: -17.533 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -314.788127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.788127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.792180 (E_RNA) where: Base-Base interactions energy: -207.192 where: short stacking energy: -94.118 Base-Backbone interact. energy: -0.068 local terms energy: -107.531579 where: bonds (distance) C4'-P energy: -22.848 bonds (distance) P-C4' energy: -26.145 flat angles C4'-P-C4' energy: -21.320 flat angles P-C4'-P energy: -11.193 tors. eta vs tors. theta energy: -26.025 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: 4 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -291.467523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.467523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.605534 (E_RNA) where: Base-Base interactions energy: -179.817 where: short stacking energy: -77.650 Base-Backbone interact. energy: -0.285 local terms energy: -111.503113 where: bonds (distance) C4'-P energy: -25.832 bonds (distance) P-C4' energy: -29.836 flat angles C4'-P-C4' energy: -22.907 flat angles P-C4'-P energy: -13.502 tors. eta vs tors. theta energy: -19.427 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -293.235265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.235265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.240750 (E_RNA) where: Base-Base interactions energy: -189.765 where: short stacking energy: -81.346 Base-Backbone interact. energy: -0.459 local terms energy: -103.016574 where: bonds (distance) C4'-P energy: -24.970 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -27.581 flat angles P-C4'-P energy: -7.517 tors. eta vs tors. theta energy: -19.223 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: 8 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -485.543712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.543712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.601502 (E_RNA) where: Base-Base interactions energy: -340.447 where: short stacking energy: -157.994 Base-Backbone interact. energy: -0.044 local terms energy: -145.110951 where: bonds (distance) C4'-P energy: -24.267 bonds (distance) P-C4' energy: -18.682 flat angles C4'-P-C4' energy: -33.207 flat angles P-C4'-P energy: -26.036 tors. eta vs tors. theta energy: -42.918 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -481.641139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.641139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.678199 (E_RNA) where: Base-Base interactions energy: -332.214 where: short stacking energy: -150.390 Base-Backbone interact. energy: -0.873 local terms energy: -148.591233 where: bonds (distance) C4'-P energy: -27.728 bonds (distance) P-C4' energy: -21.802 flat angles C4'-P-C4' energy: -29.647 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -46.638 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: 3, replica: 10 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -481.109482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.109482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.127924 (E_RNA) where: Base-Base interactions energy: -332.010 where: short stacking energy: -154.706 Base-Backbone interact. energy: -0.378 local terms energy: -148.740364 where: bonds (distance) C4'-P energy: -25.194 bonds (distance) P-C4' energy: -24.366 flat angles C4'-P-C4' energy: -33.375 flat angles P-C4'-P energy: -22.951 tors. eta vs tors. theta energy: -42.854 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -467.965185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.965185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.202727 (E_RNA) where: Base-Base interactions energy: -328.960 where: short stacking energy: -152.408 Base-Backbone interact. energy: -0.102 local terms energy: -139.140555 where: bonds (distance) C4'-P energy: -19.886 bonds (distance) P-C4' energy: -24.792 flat angles C4'-P-C4' energy: -30.421 flat angles P-C4'-P energy: -19.961 tors. eta vs tors. theta energy: -44.081 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -417.432490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.432490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.470893 (E_RNA) where: Base-Base interactions energy: -282.948 where: short stacking energy: -140.848 Base-Backbone interact. energy: -0.250 local terms energy: -134.272961 where: bonds (distance) C4'-P energy: -25.037 bonds (distance) P-C4' energy: -19.751 flat angles C4'-P-C4' energy: -31.555 flat angles P-C4'-P energy: -21.311 tors. eta vs tors. theta energy: -36.619 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -406.282536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.282536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.317353 (E_RNA) where: Base-Base interactions energy: -280.622 where: short stacking energy: -136.843 Base-Backbone interact. energy: -0.205 local terms energy: -125.490883 where: bonds (distance) C4'-P energy: -27.136 bonds (distance) P-C4' energy: -20.989 flat angles C4'-P-C4' energy: -23.727 flat angles P-C4'-P energy: -15.285 tors. eta vs tors. theta energy: -38.355 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: 364 Temperature: 1.200000 Total energy: -329.677625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.677625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.677625 (E_RNA) where: Base-Base interactions energy: -220.877 where: short stacking energy: -95.022 Base-Backbone interact. energy: -0.223 local terms energy: -108.578004 where: bonds (distance) C4'-P energy: -19.038 bonds (distance) P-C4' energy: -24.273 flat angles C4'-P-C4' energy: -27.742 flat angles P-C4'-P energy: -15.698 tors. eta vs tors. theta energy: -21.826 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -278.313084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.313084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.373608 (E_RNA) where: Base-Base interactions energy: -176.081 where: short stacking energy: -66.050 Base-Backbone interact. energy: -0.973 local terms energy: -101.320101 where: bonds (distance) C4'-P energy: -26.191 bonds (distance) P-C4' energy: -29.572 flat angles C4'-P-C4' energy: -19.072 flat angles P-C4'-P energy: -8.970 tors. eta vs tors. theta energy: -17.515 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -304.969534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.969534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.087080 (E_RNA) where: Base-Base interactions energy: -200.942 where: short stacking energy: -83.534 Base-Backbone interact. energy: -0.175 local terms energy: -103.970036 where: bonds (distance) C4'-P energy: -16.566 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -27.304 flat angles P-C4'-P energy: -15.970 tors. eta vs tors. theta energy: -18.737 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: 4 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -296.494332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.494332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.729926 (E_RNA) where: Base-Base interactions energy: -185.426 where: short stacking energy: -84.344 Base-Backbone interact. energy: 1.054 local terms energy: -112.357625 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -24.147 flat angles C4'-P-C4' energy: -28.040 flat angles P-C4'-P energy: -17.248 tors. eta vs tors. theta energy: -18.995 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -491.430526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.430526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.452719 (E_RNA) where: Base-Base interactions energy: -338.010 where: short stacking energy: -153.547 Base-Backbone interact. energy: -0.155 local terms energy: -153.287380 where: bonds (distance) C4'-P energy: -30.630 bonds (distance) P-C4' energy: -21.314 flat angles C4'-P-C4' energy: -33.263 flat angles P-C4'-P energy: -22.387 tors. eta vs tors. theta energy: -45.694 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -481.072525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.072525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.164793 (E_RNA) where: Base-Base interactions energy: -331.757 where: short stacking energy: -147.566 Base-Backbone interact. energy: -0.051 local terms energy: -149.356784 where: bonds (distance) C4'-P energy: -29.756 bonds (distance) P-C4' energy: -21.757 flat angles C4'-P-C4' energy: -30.785 flat angles P-C4'-P energy: -21.850 tors. eta vs tors. theta energy: -45.208 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -486.859759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.859759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.931073 (E_RNA) where: Base-Base interactions energy: -337.107 where: short stacking energy: -149.927 Base-Backbone interact. energy: -0.001 local terms energy: -149.822355 where: bonds (distance) C4'-P energy: -27.595 bonds (distance) P-C4' energy: -22.920 flat angles C4'-P-C4' energy: -28.936 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -47.001 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -463.450203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.450203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.833850 (E_RNA) where: Base-Base interactions energy: -321.924 where: short stacking energy: -155.654 Base-Backbone interact. energy: -0.395 local terms energy: -141.515123 where: bonds (distance) C4'-P energy: -25.364 bonds (distance) P-C4' energy: -24.760 flat angles C4'-P-C4' energy: -28.311 flat angles P-C4'-P energy: -19.240 tors. eta vs tors. theta energy: -43.841 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: 5, replica: 3 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -419.046887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.046887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.270712 (E_RNA) where: Base-Base interactions energy: -278.802 where: short stacking energy: -133.931 Base-Backbone interact. energy: 0.072 local terms energy: -140.540072 where: bonds (distance) C4'-P energy: -31.185 bonds (distance) P-C4' energy: -20.160 flat angles C4'-P-C4' energy: -28.656 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -39.692 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: 5 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -438.764714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.764714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.816507 (E_RNA) where: Base-Base interactions energy: -301.691 where: short stacking energy: -129.803 Base-Backbone interact. energy: -0.031 local terms energy: -137.095070 where: bonds (distance) C4'-P energy: -26.861 bonds (distance) P-C4' energy: -25.532 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -15.384 tors. eta vs tors. theta energy: -38.600 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: 6 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -355.393355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.393355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.425044 (E_RNA) where: Base-Base interactions energy: -232.127 where: short stacking energy: -102.597 Base-Backbone interact. energy: -0.604 local terms energy: -122.693786 where: bonds (distance) C4'-P energy: -26.454 bonds (distance) P-C4' energy: -25.583 flat angles C4'-P-C4' energy: -23.520 flat angles P-C4'-P energy: -17.939 tors. eta vs tors. theta energy: -29.198 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -304.175314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.175314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.229344 (E_RNA) where: Base-Base interactions energy: -195.793 where: short stacking energy: -79.540 Base-Backbone interact. energy: -0.564 local terms energy: -107.872042 where: bonds (distance) C4'-P energy: -24.354 bonds (distance) P-C4' energy: -25.602 flat angles C4'-P-C4' energy: -27.921 flat angles P-C4'-P energy: -17.766 tors. eta vs tors. theta energy: -12.228 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -279.082327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.082327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.288357 (E_RNA) where: Base-Base interactions energy: -179.909 where: short stacking energy: -84.592 Base-Backbone interact. energy: -1.108 local terms energy: -98.271502 where: bonds (distance) C4'-P energy: -21.907 bonds (distance) P-C4' energy: -25.474 flat angles C4'-P-C4' energy: -24.962 flat angles P-C4'-P energy: -16.156 tors. eta vs tors. theta energy: -9.773 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: 4 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -325.154757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.154757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.198864 (E_RNA) where: Base-Base interactions energy: -210.926 where: short stacking energy: -96.816 Base-Backbone interact. energy: -0.416 local terms energy: -113.856594 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -25.699 flat angles C4'-P-C4' energy: -25.758 flat angles P-C4'-P energy: -15.773 tors. eta vs tors. theta energy: -20.914 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -496.639035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.639035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.762579 (E_RNA) where: Base-Base interactions energy: -343.277 where: short stacking energy: -158.566 Base-Backbone interact. energy: -0.117 local terms energy: -153.368512 where: bonds (distance) C4'-P energy: -30.244 bonds (distance) P-C4' energy: -32.625 flat angles C4'-P-C4' energy: -26.000 flat angles P-C4'-P energy: -17.635 tors. eta vs tors. theta energy: -46.864 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: 8 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -483.864589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.864589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.877656 (E_RNA) where: Base-Base interactions energy: -338.085 where: short stacking energy: -157.463 Base-Backbone interact. energy: -0.597 local terms energy: -145.195677 where: bonds (distance) C4'-P energy: -27.144 bonds (distance) P-C4' energy: -22.882 flat angles C4'-P-C4' energy: -28.416 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -43.895 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: 366 Temperature: 1.000000 Total energy: -462.967419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.967419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.001992 (E_RNA) where: Base-Base interactions energy: -310.532 where: short stacking energy: -145.066 Base-Backbone interact. energy: -0.576 local terms energy: -151.894159 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -24.954 flat angles C4'-P-C4' energy: -34.361 flat angles P-C4'-P energy: -24.683 tors. eta vs tors. theta energy: -42.863 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -467.979990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.979990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.111916 (E_RNA) where: Base-Base interactions energy: -322.425 where: short stacking energy: -147.279 Base-Backbone interact. energy: -0.010 local terms energy: -145.676740 where: bonds (distance) C4'-P energy: -25.666 bonds (distance) P-C4' energy: -25.068 flat angles C4'-P-C4' energy: -28.425 flat angles P-C4'-P energy: -19.012 tors. eta vs tors. theta energy: -47.506 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -448.857483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.857483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.924898 (E_RNA) where: Base-Base interactions energy: -313.944 where: short stacking energy: -132.679 Base-Backbone interact. energy: -0.606 local terms energy: -134.375145 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -22.761 flat angles C4'-P-C4' energy: -26.487 flat angles P-C4'-P energy: -17.392 tors. eta vs tors. theta energy: -40.565 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: 3 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -395.297957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.297957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.327688 (E_RNA) where: Base-Base interactions energy: -267.476 where: short stacking energy: -115.883 Base-Backbone interact. energy: -0.504 local terms energy: -127.347938 where: bonds (distance) C4'-P energy: -23.550 bonds (distance) P-C4' energy: -25.469 flat angles C4'-P-C4' energy: -24.660 flat angles P-C4'-P energy: -18.199 tors. eta vs tors. theta energy: -35.469 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: 7 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -305.786450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.786450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.914618 (E_RNA) where: Base-Base interactions energy: -192.483 where: short stacking energy: -78.976 Base-Backbone interact. energy: -1.279 local terms energy: -112.153355 where: bonds (distance) C4'-P energy: -25.529 bonds (distance) P-C4' energy: -24.721 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -11.356 tors. eta vs tors. theta energy: -20.081 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -296.808200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.808200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.609810 (E_RNA) where: Base-Base interactions energy: -188.198 where: short stacking energy: -84.574 Base-Backbone interact. energy: -0.294 local terms energy: -109.117767 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -26.353 flat angles C4'-P-C4' energy: -24.647 flat angles P-C4'-P energy: -15.575 tors. eta vs tors. theta energy: -19.877 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -307.141961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.141961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.175475 (E_RNA) where: Base-Base interactions energy: -203.478 where: short stacking energy: -93.022 Base-Backbone interact. energy: -0.237 local terms energy: -103.460944 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -16.588 flat angles C4'-P-C4' energy: -26.112 flat angles P-C4'-P energy: -16.720 tors. eta vs tors. theta energy: -17.459 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -268.983760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.983760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.046169 (E_RNA) where: Base-Base interactions energy: -177.908 where: short stacking energy: -83.626 Base-Backbone interact. energy: -0.658 local terms energy: -90.480173 where: bonds (distance) C4'-P energy: -22.634 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -16.552 flat angles P-C4'-P energy: -10.131 tors. eta vs tors. theta energy: -15.417 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: 10 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -486.446199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.446199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.479944 (E_RNA) where: Base-Base interactions energy: -338.767 where: short stacking energy: -157.633 Base-Backbone interact. energy: -0.364 local terms energy: -147.349656 where: bonds (distance) C4'-P energy: -27.455 bonds (distance) P-C4' energy: -24.893 flat angles C4'-P-C4' energy: -27.582 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -44.958 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: 8 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -481.013486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.013486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.058770 (E_RNA) where: Base-Base interactions energy: -331.395 where: short stacking energy: -158.481 Base-Backbone interact. energy: -0.248 local terms energy: -149.415109 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -26.530 flat angles C4'-P-C4' energy: -30.323 flat angles P-C4'-P energy: -19.969 tors. eta vs tors. theta energy: -45.712 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -458.631285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.631285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.664768 (E_RNA) where: Base-Base interactions energy: -313.111 where: short stacking energy: -137.206 Base-Backbone interact. energy: -0.341 local terms energy: -145.212028 where: bonds (distance) C4'-P energy: -27.819 bonds (distance) P-C4' energy: -28.900 flat angles C4'-P-C4' energy: -30.170 flat angles P-C4'-P energy: -18.843 tors. eta vs tors. theta energy: -39.480 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: 367 Temperature: 1.050000 Total energy: -467.260023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.260023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.260023 (E_RNA) where: Base-Base interactions energy: -331.991 where: short stacking energy: -146.177 Base-Backbone interact. energy: -0.117 local terms energy: -135.152759 where: bonds (distance) C4'-P energy: -22.018 bonds (distance) P-C4' energy: -23.883 flat angles C4'-P-C4' energy: -28.491 flat angles P-C4'-P energy: -15.957 tors. eta vs tors. theta energy: -44.803 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: 5 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -444.517846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.517846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.756206 (E_RNA) where: Base-Base interactions energy: -314.103 where: short stacking energy: -138.701 Base-Backbone interact. energy: 0.515 local terms energy: -131.168712 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -27.603 flat angles C4'-P-C4' energy: -19.206 flat angles P-C4'-P energy: -18.775 tors. eta vs tors. theta energy: -40.692 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -405.625943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.625943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.797699 (E_RNA) where: Base-Base interactions energy: -274.060 where: short stacking energy: -123.287 Base-Backbone interact. energy: -0.091 local terms energy: -131.646078 where: bonds (distance) C4'-P energy: -21.619 bonds (distance) P-C4' energy: -25.788 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -32.585 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -301.979941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.979941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.499205 (E_RNA) where: Base-Base interactions energy: -197.459 where: short stacking energy: -92.076 Base-Backbone interact. energy: -0.069 local terms energy: -104.971972 where: bonds (distance) C4'-P energy: -20.156 bonds (distance) P-C4' energy: -22.746 flat angles C4'-P-C4' energy: -25.278 flat angles P-C4'-P energy: -17.990 tors. eta vs tors. theta energy: -18.803 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -292.806416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.806416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.893048 (E_RNA) where: Base-Base interactions energy: -177.752 where: short stacking energy: -76.382 Base-Backbone interact. energy: 0.992 local terms energy: -116.133036 where: bonds (distance) C4'-P energy: -22.337 bonds (distance) P-C4' energy: -29.957 flat angles C4'-P-C4' energy: -20.293 flat angles P-C4'-P energy: -18.621 tors. eta vs tors. theta energy: -24.925 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: 367 Temperature: 1.300000 Total energy: -300.129171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.129171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.151634 (E_RNA) where: Base-Base interactions energy: -194.767 where: short stacking energy: -93.551 Base-Backbone interact. energy: 0.251 local terms energy: -105.635710 where: bonds (distance) C4'-P energy: -22.168 bonds (distance) P-C4' energy: -27.696 flat angles C4'-P-C4' energy: -21.941 flat angles P-C4'-P energy: -19.470 tors. eta vs tors. theta energy: -14.360 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: 1 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -274.215239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.215239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.308284 (E_RNA) where: Base-Base interactions energy: -177.099 where: short stacking energy: -89.714 Base-Backbone interact. energy: -0.765 local terms energy: -96.444843 where: bonds (distance) C4'-P energy: -21.145 bonds (distance) P-C4' energy: -18.591 flat angles C4'-P-C4' energy: -20.376 flat angles P-C4'-P energy: -17.984 tors. eta vs tors. theta energy: -18.349 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: 8 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -493.251637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.251637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.284444 (E_RNA) where: Base-Base interactions energy: -334.633 where: short stacking energy: -145.312 Base-Backbone interact. energy: -0.710 local terms energy: -157.940688 where: bonds (distance) C4'-P energy: -26.830 bonds (distance) P-C4' energy: -30.598 flat angles C4'-P-C4' energy: -31.361 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -46.647 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: 2, replica: 10 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -485.724530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.724530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.804204 (E_RNA) where: Base-Base interactions energy: -328.878 where: short stacking energy: -149.912 Base-Backbone interact. energy: -0.010 local terms energy: -156.916207 where: bonds (distance) C4'-P energy: -27.608 bonds (distance) P-C4' energy: -26.710 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -47.415 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -470.514734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.514734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.649904 (E_RNA) where: Base-Base interactions energy: -317.897 where: short stacking energy: -150.192 Base-Backbone interact. energy: -0.003 local terms energy: -152.749075 where: bonds (distance) C4'-P energy: -25.252 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -28.385 flat angles P-C4'-P energy: -21.685 tors. eta vs tors. theta energy: -48.070 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -475.034749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.034749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.115651 (E_RNA) where: Base-Base interactions energy: -328.859 where: short stacking energy: -151.430 Base-Backbone interact. energy: -0.172 local terms energy: -146.084423 where: bonds (distance) C4'-P energy: -27.944 bonds (distance) P-C4' energy: -22.198 flat angles C4'-P-C4' energy: -29.607 flat angles P-C4'-P energy: -22.303 tors. eta vs tors. theta energy: -44.032 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -453.293165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.293165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.321429 (E_RNA) where: Base-Base interactions energy: -322.181 where: short stacking energy: -148.843 Base-Backbone interact. energy: -0.049 local terms energy: -131.090980 where: bonds (distance) C4'-P energy: -18.214 bonds (distance) P-C4' energy: -26.137 flat angles C4'-P-C4' energy: -22.961 flat angles P-C4'-P energy: -18.830 tors. eta vs tors. theta energy: -44.948 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: 3 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -409.855884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.855884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.006508 (E_RNA) where: Base-Base interactions energy: -266.188 where: short stacking energy: -122.569 Base-Backbone interact. energy: -0.716 local terms energy: -143.102381 where: bonds (distance) C4'-P energy: -26.863 bonds (distance) P-C4' energy: -22.349 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -21.810 tors. eta vs tors. theta energy: -42.044 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -347.217299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.217299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.270937 (E_RNA) where: Base-Base interactions energy: -243.731 where: short stacking energy: -96.090 Base-Backbone interact. energy: -1.275 local terms energy: -102.264973 where: bonds (distance) C4'-P energy: -22.387 bonds (distance) P-C4' energy: -26.451 flat angles C4'-P-C4' energy: -23.998 flat angles P-C4'-P energy: -13.857 tors. eta vs tors. theta energy: -15.572 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -314.850130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.850130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.885509 (E_RNA) where: Base-Base interactions energy: -208.206 where: short stacking energy: -91.227 Base-Backbone interact. energy: 0.282 local terms energy: -106.961939 where: bonds (distance) C4'-P energy: -24.221 bonds (distance) P-C4' energy: -23.448 flat angles C4'-P-C4' energy: -23.990 flat angles P-C4'-P energy: -17.761 tors. eta vs tors. theta energy: -17.543 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -299.864155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.864155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.865445 (E_RNA) where: Base-Base interactions energy: -199.079 where: short stacking energy: -87.131 Base-Backbone interact. energy: 0.165 local terms energy: -100.951901 where: bonds (distance) C4'-P energy: -16.333 bonds (distance) P-C4' energy: -19.343 flat angles C4'-P-C4' energy: -22.632 flat angles P-C4'-P energy: -18.499 tors. eta vs tors. theta energy: -24.145 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: 368 Temperature: 1.350000 Total energy: -262.285483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.285483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.618351 (E_RNA) where: Base-Base interactions energy: -175.286 where: short stacking energy: -76.018 Base-Backbone interact. energy: -0.504 local terms energy: -86.827710 where: bonds (distance) C4'-P energy: -27.306 bonds (distance) P-C4' energy: -13.679 flat angles C4'-P-C4' energy: -21.629 flat angles P-C4'-P energy: -13.321 tors. eta vs tors. theta energy: -10.892 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -494.754778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.754778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.754778 (E_RNA) where: Base-Base interactions energy: -332.884 where: short stacking energy: -158.607 Base-Backbone interact. energy: -0.051 local terms energy: -161.820002 where: bonds (distance) C4'-P energy: -28.726 bonds (distance) P-C4' energy: -29.198 flat angles C4'-P-C4' energy: -34.088 flat angles P-C4'-P energy: -23.485 tors. eta vs tors. theta energy: -46.322 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -490.696220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.696220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.697420 (E_RNA) where: Base-Base interactions energy: -331.492 where: short stacking energy: -155.582 Base-Backbone interact. energy: -0.293 local terms energy: -158.912516 where: bonds (distance) C4'-P energy: -25.915 bonds (distance) P-C4' energy: -26.152 flat angles C4'-P-C4' energy: -33.670 flat angles P-C4'-P energy: -25.820 tors. eta vs tors. theta energy: -47.355 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: 369 Temperature: 1.000000 Total energy: -465.058611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.058611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.144999 (E_RNA) where: Base-Base interactions energy: -321.302 where: short stacking energy: -136.384 Base-Backbone interact. energy: -0.382 local terms energy: -143.460166 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -29.908 flat angles C4'-P-C4' energy: -28.082 flat angles P-C4'-P energy: -20.773 tors. eta vs tors. theta energy: -39.990 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: 5 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -459.513685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.513685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.561663 (E_RNA) where: Base-Base interactions energy: -316.908 where: short stacking energy: -139.089 Base-Backbone interact. energy: -0.650 local terms energy: -142.003785 where: bonds (distance) C4'-P energy: -24.312 bonds (distance) P-C4' energy: -22.292 flat angles C4'-P-C4' energy: -32.987 flat angles P-C4'-P energy: -22.307 tors. eta vs tors. theta energy: -40.106 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -457.501809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.501809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.501809 (E_RNA) where: Base-Base interactions energy: -313.964 where: short stacking energy: -142.709 Base-Backbone interact. energy: -0.072 local terms energy: -143.466026 where: bonds (distance) C4'-P energy: -20.561 bonds (distance) P-C4' energy: -31.020 flat angles C4'-P-C4' energy: -26.880 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -44.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -412.665915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.665915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.677959 (E_RNA) where: Base-Base interactions energy: -279.306 where: short stacking energy: -124.615 Base-Backbone interact. energy: -0.131 local terms energy: -133.240938 where: bonds (distance) C4'-P energy: -23.932 bonds (distance) P-C4' energy: -29.874 flat angles C4'-P-C4' energy: -30.792 flat angles P-C4'-P energy: -12.700 tors. eta vs tors. theta energy: -35.942 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: 7 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -359.680097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.680097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.820749 (E_RNA) where: Base-Base interactions energy: -248.066 where: short stacking energy: -111.020 Base-Backbone interact. energy: -1.965 local terms energy: -109.789626 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -21.167 flat angles C4'-P-C4' energy: -24.772 flat angles P-C4'-P energy: -15.584 tors. eta vs tors. theta energy: -23.816 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -290.485673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.485673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.591690 (E_RNA) where: Base-Base interactions energy: -184.337 where: short stacking energy: -92.740 Base-Backbone interact. energy: 0.721 local terms energy: -106.975191 where: bonds (distance) C4'-P energy: -19.815 bonds (distance) P-C4' energy: -27.199 flat angles C4'-P-C4' energy: -23.745 flat angles P-C4'-P energy: -18.841 tors. eta vs tors. theta energy: -17.374 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: 4 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -309.331668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.331668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.398614 (E_RNA) where: Base-Base interactions energy: -211.016 where: short stacking energy: -94.901 Base-Backbone interact. energy: -0.062 local terms energy: -98.320157 where: bonds (distance) C4'-P energy: -14.913 bonds (distance) P-C4' energy: -17.399 flat angles C4'-P-C4' energy: -29.419 flat angles P-C4'-P energy: -15.914 tors. eta vs tors. theta energy: -20.676 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: 1 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -282.578061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.578061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.649145 (E_RNA) where: Base-Base interactions energy: -177.278 where: short stacking energy: -85.242 Base-Backbone interact. energy: -0.214 local terms energy: -105.156478 where: bonds (distance) C4'-P energy: -21.231 bonds (distance) P-C4' energy: -24.935 flat angles C4'-P-C4' energy: -27.197 flat angles P-C4'-P energy: -14.434 tors. eta vs tors. theta energy: -17.359 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -481.881080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.881080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.969306 (E_RNA) where: Base-Base interactions energy: -334.442 where: short stacking energy: -156.344 Base-Backbone interact. energy: -1.213 local terms energy: -146.314024 where: bonds (distance) C4'-P energy: -25.077 bonds (distance) P-C4' energy: -28.119 flat angles C4'-P-C4' energy: -28.628 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: -44.622 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -482.648854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.648854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.648854 (E_RNA) where: Base-Base interactions energy: -335.005 where: short stacking energy: -148.106 Base-Backbone interact. energy: -0.045 local terms energy: -147.598909 where: bonds (distance) C4'-P energy: -27.239 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -29.347 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -47.065 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -474.158091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.158091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.190544 (E_RNA) where: Base-Base interactions energy: -322.109 where: short stacking energy: -154.539 Base-Backbone interact. energy: -1.191 local terms energy: -150.890692 where: bonds (distance) C4'-P energy: -19.808 bonds (distance) P-C4' energy: -31.693 flat angles C4'-P-C4' energy: -33.279 flat angles P-C4'-P energy: -19.645 tors. eta vs tors. theta energy: -46.465 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: 2 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -460.664097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.664097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.664097 (E_RNA) where: Base-Base interactions energy: -312.932 where: short stacking energy: -131.297 Base-Backbone interact. energy: -0.395 local terms energy: -147.337520 where: bonds (distance) C4'-P energy: -26.430 bonds (distance) P-C4' energy: -25.981 flat angles C4'-P-C4' energy: -30.044 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -43.134 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: 5, replica: 3 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -414.784704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.784704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.039997 (E_RNA) where: Base-Base interactions energy: -278.395 where: short stacking energy: -120.337 Base-Backbone interact. energy: -0.705 local terms energy: -135.939805 where: bonds (distance) C4'-P energy: -23.069 bonds (distance) P-C4' energy: -23.981 flat angles C4'-P-C4' energy: -28.805 flat angles P-C4'-P energy: -24.634 tors. eta vs tors. theta energy: -35.451 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -457.088531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.088531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.128443 (E_RNA) where: Base-Base interactions energy: -313.025 where: short stacking energy: -139.583 Base-Backbone interact. energy: -0.002 local terms energy: -144.101685 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -21.010 flat angles C4'-P-C4' energy: -30.342 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -40.695 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -365.759821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.759821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.817044 (E_RNA) where: Base-Base interactions energy: -245.022 where: short stacking energy: -111.790 Base-Backbone interact. energy: -0.370 local terms energy: -120.424913 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -25.087 flat angles C4'-P-C4' energy: -23.526 flat angles P-C4'-P energy: -19.378 tors. eta vs tors. theta energy: -29.959 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -303.444401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.444401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.656756 (E_RNA) where: Base-Base interactions energy: -202.554 where: short stacking energy: -97.984 Base-Backbone interact. energy: 1.728 local terms energy: -102.830537 where: bonds (distance) C4'-P energy: -14.121 bonds (distance) P-C4' energy: -30.684 flat angles C4'-P-C4' energy: -24.570 flat angles P-C4'-P energy: -14.068 tors. eta vs tors. theta energy: -19.387 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: 1 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -289.181855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.181855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.245420 (E_RNA) where: Base-Base interactions energy: -183.152 where: short stacking energy: -82.877 Base-Backbone interact. energy: -0.409 local terms energy: -105.684481 where: bonds (distance) C4'-P energy: -25.028 bonds (distance) P-C4' energy: -23.980 flat angles C4'-P-C4' energy: -26.113 flat angles P-C4'-P energy: -14.222 tors. eta vs tors. theta energy: -16.341 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: 4 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -296.874791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.874791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.017533 (E_RNA) where: Base-Base interactions energy: -196.857 where: short stacking energy: -83.432 Base-Backbone interact. energy: -0.241 local terms energy: -99.919589 where: bonds (distance) C4'-P energy: -18.533 bonds (distance) P-C4' energy: -27.614 flat angles C4'-P-C4' energy: -24.597 flat angles P-C4'-P energy: -13.419 tors. eta vs tors. theta energy: -15.757 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -486.814413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.814413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.950624 (E_RNA) where: Base-Base interactions energy: -331.880 where: short stacking energy: -153.301 Base-Backbone interact. energy: -0.591 local terms energy: -154.479783 where: bonds (distance) C4'-P energy: -24.787 bonds (distance) P-C4' energy: -28.318 flat angles C4'-P-C4' energy: -32.102 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -45.976 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: 5 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -477.326475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.326475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.363857 (E_RNA) where: Base-Base interactions energy: -328.135 where: short stacking energy: -144.288 Base-Backbone interact. energy: -0.124 local terms energy: -149.104442 where: bonds (distance) C4'-P energy: -28.772 bonds (distance) P-C4' energy: -26.317 flat angles C4'-P-C4' energy: -27.457 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -42.579 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: 371 Temperature: 1.000000 Total energy: -463.091446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.091446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.127703 (E_RNA) where: Base-Base interactions energy: -322.575 where: short stacking energy: -148.994 Base-Backbone interact. energy: -1.073 local terms energy: -139.479482 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -31.166 flat angles C4'-P-C4' energy: -23.624 flat angles P-C4'-P energy: -20.458 tors. eta vs tors. theta energy: -38.501 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -482.839184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.839184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.855338 (E_RNA) where: Base-Base interactions energy: -333.964 where: short stacking energy: -155.373 Base-Backbone interact. energy: -0.013 local terms energy: -148.877837 where: bonds (distance) C4'-P energy: -24.295 bonds (distance) P-C4' energy: -25.984 flat angles C4'-P-C4' energy: -28.727 flat angles P-C4'-P energy: -23.985 tors. eta vs tors. theta energy: -45.886 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -410.277836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.277836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.359893 (E_RNA) where: Base-Base interactions energy: -278.083 where: short stacking energy: -118.246 Base-Backbone interact. energy: 1.130 local terms energy: -133.406240 where: bonds (distance) C4'-P energy: -21.678 bonds (distance) P-C4' energy: -24.978 flat angles C4'-P-C4' energy: -32.121 flat angles P-C4'-P energy: -19.564 tors. eta vs tors. theta energy: -35.065 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: 9 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -451.219749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.219749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.230931 (E_RNA) where: Base-Base interactions energy: -306.025 where: short stacking energy: -140.150 Base-Backbone interact. energy: -0.046 local terms energy: -145.159462 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -30.367 flat angles C4'-P-C4' energy: -30.225 flat angles P-C4'-P energy: -25.419 tors. eta vs tors. theta energy: -36.670 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: 371 Temperature: 1.200000 Total energy: -366.860747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.860747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.191905 (E_RNA) where: Base-Base interactions energy: -245.881 where: short stacking energy: -114.953 Base-Backbone interact. energy: 0.856 local terms energy: -122.167658 where: bonds (distance) C4'-P energy: -24.187 bonds (distance) P-C4' energy: -20.747 flat angles C4'-P-C4' energy: -27.328 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -28.365 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: 6 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -297.566231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.566231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.843490 (E_RNA) where: Base-Base interactions energy: -180.047 where: short stacking energy: -86.554 Base-Backbone interact. energy: -0.729 local terms energy: -117.066569 where: bonds (distance) C4'-P energy: -27.981 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -26.791 flat angles P-C4'-P energy: -19.922 tors. eta vs tors. theta energy: -15.588 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -291.865082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.865082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.415899 (E_RNA) where: Base-Base interactions energy: -178.458 where: short stacking energy: -97.001 Base-Backbone interact. energy: -0.076 local terms energy: -113.881635 where: bonds (distance) C4'-P energy: -29.785 bonds (distance) P-C4' energy: -24.557 flat angles C4'-P-C4' energy: -23.250 flat angles P-C4'-P energy: -12.020 tors. eta vs tors. theta energy: -24.269 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: 4 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -280.991802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.991802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.069407 (E_RNA) where: Base-Base interactions energy: -186.393 where: short stacking energy: -88.326 Base-Backbone interact. energy: 2.388 local terms energy: -97.064897 where: bonds (distance) C4'-P energy: -18.847 bonds (distance) P-C4' energy: -23.390 flat angles C4'-P-C4' energy: -23.782 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -9.449 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: 5 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -495.501307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.501307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.549415 (E_RNA) where: Base-Base interactions energy: -341.151 where: short stacking energy: -159.394 Base-Backbone interact. energy: -0.044 local terms energy: -154.354673 where: bonds (distance) C4'-P energy: -28.937 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -19.529 tors. eta vs tors. theta energy: -48.360 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: 372 Temperature: 0.950000 Total energy: -481.807291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.807291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.960029 (E_RNA) where: Base-Base interactions energy: -335.508 where: short stacking energy: -155.068 Base-Backbone interact. energy: -0.001 local terms energy: -146.450463 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -30.232 flat angles C4'-P-C4' energy: -29.358 flat angles P-C4'-P energy: -16.944 tors. eta vs tors. theta energy: -45.557 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: 8 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -471.199486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.199486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.250114 (E_RNA) where: Base-Base interactions energy: -332.580 where: short stacking energy: -157.154 Base-Backbone interact. energy: 0.125 local terms energy: -138.794899 where: bonds (distance) C4'-P energy: -25.604 bonds (distance) P-C4' energy: -25.558 flat angles C4'-P-C4' energy: -23.178 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: -42.583 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -471.474369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.474369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.560296 (E_RNA) where: Base-Base interactions energy: -327.085 where: short stacking energy: -151.616 Base-Backbone interact. energy: -0.364 local terms energy: -144.111671 where: bonds (distance) C4'-P energy: -23.584 bonds (distance) P-C4' energy: -23.868 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -20.766 tors. eta vs tors. theta energy: -45.334 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: 372 Temperature: 1.100000 Total energy: -451.373124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.373124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.632645 (E_RNA) where: Base-Base interactions energy: -324.657 where: short stacking energy: -152.620 Base-Backbone interact. energy: -0.348 local terms energy: -126.627773 where: bonds (distance) C4'-P energy: -21.021 bonds (distance) P-C4' energy: -22.777 flat angles C4'-P-C4' energy: -22.829 flat angles P-C4'-P energy: -19.561 tors. eta vs tors. theta energy: -40.440 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -416.279658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.279658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.701997 (E_RNA) where: Base-Base interactions energy: -274.302 where: short stacking energy: -122.427 Base-Backbone interact. energy: -1.250 local terms energy: -141.150613 where: bonds (distance) C4'-P energy: -27.827 bonds (distance) P-C4' energy: -26.823 flat angles C4'-P-C4' energy: -29.005 flat angles P-C4'-P energy: -18.648 tors. eta vs tors. theta energy: -38.847 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: 7, replica: 7 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -322.019956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.019956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.019956 (E_RNA) where: Base-Base interactions energy: -203.049 where: short stacking energy: -99.488 Base-Backbone interact. energy: -0.228 local terms energy: -118.742674 where: bonds (distance) C4'-P energy: -25.774 bonds (distance) P-C4' energy: -21.889 flat angles C4'-P-C4' energy: -26.977 flat angles P-C4'-P energy: -20.002 tors. eta vs tors. theta energy: -24.100 Dist. restrs. and SS energy: 0.000 (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: 372 Temperature: 1.250000 Total energy: -301.227207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.227207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.593155 (E_RNA) where: Base-Base interactions energy: -192.331 where: short stacking energy: -92.551 Base-Backbone interact. energy: -0.600 local terms energy: -108.662653 where: bonds (distance) C4'-P energy: -15.987 bonds (distance) P-C4' energy: -29.163 flat angles C4'-P-C4' energy: -24.927 flat angles P-C4'-P energy: -18.593 tors. eta vs tors. theta energy: -19.992 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: 1 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -284.162091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.162091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.411169 (E_RNA) where: Base-Base interactions energy: -186.677 where: short stacking energy: -91.350 Base-Backbone interact. energy: -0.278 local terms energy: -97.455573 where: bonds (distance) C4'-P energy: -24.341 bonds (distance) P-C4' energy: -20.685 flat angles C4'-P-C4' energy: -21.173 flat angles P-C4'-P energy: -16.302 tors. eta vs tors. theta energy: -14.956 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: 10, replica: 4 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -279.907549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.907549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.066750 (E_RNA) where: Base-Base interactions energy: -179.119 where: short stacking energy: -81.839 Base-Backbone interact. energy: -0.764 local terms energy: -100.183300 where: bonds (distance) C4'-P energy: -22.694 bonds (distance) P-C4' energy: -18.932 flat angles C4'-P-C4' energy: -28.104 flat angles P-C4'-P energy: -7.336 tors. eta vs tors. theta energy: -23.118 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: 5 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -492.676785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.676785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.676785 (E_RNA) where: Base-Base interactions energy: -338.077 where: short stacking energy: -156.991 Base-Backbone interact. energy: -0.008 local terms energy: -154.591509 where: bonds (distance) C4'-P energy: -30.632 bonds (distance) P-C4' energy: -24.260 flat angles C4'-P-C4' energy: -32.327 flat angles P-C4'-P energy: -21.619 tors. eta vs tors. theta energy: -45.753 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: 2, replica: 8 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -483.114281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.114281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.256798 (E_RNA) where: Base-Base interactions energy: -329.998 where: short stacking energy: -151.509 Base-Backbone interact. energy: -0.053 local terms energy: -153.205832 where: bonds (distance) C4'-P energy: -27.863 bonds (distance) P-C4' energy: -28.789 flat angles C4'-P-C4' energy: -33.483 flat angles P-C4'-P energy: -17.533 tors. eta vs tors. theta energy: -45.538 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: 10 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -479.481724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.481724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.490672 (E_RNA) where: Base-Base interactions energy: -331.118 where: short stacking energy: -148.819 Base-Backbone interact. energy: -1.022 local terms energy: -147.350826 where: bonds (distance) C4'-P energy: -27.343 bonds (distance) P-C4' energy: -22.773 flat angles C4'-P-C4' energy: -33.764 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -41.859 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -468.191214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.191214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.191214 (E_RNA) where: Base-Base interactions energy: -325.092 where: short stacking energy: -146.313 Base-Backbone interact. energy: -0.039 local terms energy: -143.059510 where: bonds (distance) C4'-P energy: -26.747 bonds (distance) P-C4' energy: -25.309 flat angles C4'-P-C4' energy: -25.554 flat angles P-C4'-P energy: -22.351 tors. eta vs tors. theta energy: -43.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -468.604875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.604875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.627967 (E_RNA) where: Base-Base interactions energy: -314.150 where: short stacking energy: -142.718 Base-Backbone interact. energy: -0.260 local terms energy: -154.218063 where: bonds (distance) C4'-P energy: -28.881 bonds (distance) P-C4' energy: -28.277 flat angles C4'-P-C4' energy: -31.445 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -42.485 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -408.692402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.692402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.085864 (E_RNA) where: Base-Base interactions energy: -264.250 where: short stacking energy: -120.339 Base-Backbone interact. energy: -0.066 local terms energy: -144.770007 where: bonds (distance) C4'-P energy: -27.003 bonds (distance) P-C4' energy: -30.728 flat angles C4'-P-C4' energy: -27.199 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -38.092 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: 7, replica: 7 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -317.307769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.307769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.517845 (E_RNA) where: Base-Base interactions energy: -208.850 where: short stacking energy: -101.423 Base-Backbone interact. energy: -0.550 local terms energy: -108.118417 where: bonds (distance) C4'-P energy: -18.869 bonds (distance) P-C4' energy: -21.608 flat angles C4'-P-C4' energy: -32.292 flat angles P-C4'-P energy: -9.157 tors. eta vs tors. theta energy: -26.193 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: 6 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -311.928157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.928157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.011015 (E_RNA) where: Base-Base interactions energy: -204.005 where: short stacking energy: -88.540 Base-Backbone interact. energy: 0.076 local terms energy: -108.081334 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -21.739 flat angles C4'-P-C4' energy: -24.979 flat angles P-C4'-P energy: -14.374 tors. eta vs tors. theta energy: -20.943 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: 9, replica: 1 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -277.311262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.311262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.432932 (E_RNA) where: Base-Base interactions energy: -179.799 where: short stacking energy: -79.892 Base-Backbone interact. energy: -0.483 local terms energy: -97.151610 where: bonds (distance) C4'-P energy: -23.702 bonds (distance) P-C4' energy: -25.503 flat angles C4'-P-C4' energy: -20.475 flat angles P-C4'-P energy: -15.966 tors. eta vs tors. theta energy: -11.507 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -265.312214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.312214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.589892 (E_RNA) where: Base-Base interactions energy: -160.184 where: short stacking energy: -70.666 Base-Backbone interact. energy: -0.031 local terms energy: -105.374969 where: bonds (distance) C4'-P energy: -25.091 bonds (distance) P-C4' energy: -28.218 flat angles C4'-P-C4' energy: -21.792 flat angles P-C4'-P energy: -16.185 tors. eta vs tors. theta energy: -14.090 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: 5 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -490.050152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.050152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.051763 (E_RNA) where: Base-Base interactions energy: -338.342 where: short stacking energy: -148.290 Base-Backbone interact. energy: -0.002 local terms energy: -151.708566 where: bonds (distance) C4'-P energy: -25.563 bonds (distance) P-C4' energy: -28.452 flat angles C4'-P-C4' energy: -30.752 flat angles P-C4'-P energy: -21.847 tors. eta vs tors. theta energy: -45.094 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: 8 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -482.029151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.029151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.272406 (E_RNA) where: Base-Base interactions energy: -337.016 where: short stacking energy: -158.276 Base-Backbone interact. energy: -0.100 local terms energy: -145.157013 where: bonds (distance) C4'-P energy: -25.757 bonds (distance) P-C4' energy: -27.439 flat angles C4'-P-C4' energy: -28.769 flat angles P-C4'-P energy: -16.627 tors. eta vs tors. theta energy: -46.565 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: 9 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -475.184421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.184421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.235132 (E_RNA) where: Base-Base interactions energy: -324.131 where: short stacking energy: -151.009 Base-Backbone interact. energy: -0.165 local terms energy: -150.938770 where: bonds (distance) C4'-P energy: -33.416 bonds (distance) P-C4' energy: -29.511 flat angles C4'-P-C4' energy: -29.204 flat angles P-C4'-P energy: -13.281 tors. eta vs tors. theta energy: -45.527 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -484.134482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.134482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.168203 (E_RNA) where: Base-Base interactions energy: -327.168 where: short stacking energy: -146.710 Base-Backbone interact. energy: 0.523 local terms energy: -157.522586 where: bonds (distance) C4'-P energy: -28.360 bonds (distance) P-C4' energy: -26.681 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -25.397 tors. eta vs tors. theta energy: -45.884 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -462.125148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.125148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.190629 (E_RNA) where: Base-Base interactions energy: -319.162 where: short stacking energy: -140.078 Base-Backbone interact. energy: -0.103 local terms energy: -142.925639 where: bonds (distance) C4'-P energy: -25.500 bonds (distance) P-C4' energy: -22.013 flat angles C4'-P-C4' energy: -31.073 flat angles P-C4'-P energy: -21.809 tors. eta vs tors. theta energy: -42.532 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: 6, replica: 3 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -414.137271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.137271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.217604 (E_RNA) where: Base-Base interactions energy: -274.287 where: short stacking energy: -132.542 Base-Backbone interact. energy: -0.385 local terms energy: -139.545065 where: bonds (distance) C4'-P energy: -26.255 bonds (distance) P-C4' energy: -23.059 flat angles C4'-P-C4' energy: -32.895 flat angles P-C4'-P energy: -18.327 tors. eta vs tors. theta energy: -39.010 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: 374 Temperature: 1.200000 Total energy: -338.258969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.258969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.466444 (E_RNA) where: Base-Base interactions energy: -225.864 where: short stacking energy: -102.444 Base-Backbone interact. energy: 0.757 local terms energy: -113.359512 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -19.618 flat angles C4'-P-C4' energy: -29.220 flat angles P-C4'-P energy: -18.170 tors. eta vs tors. theta energy: -26.012 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -288.021251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.021251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.141738 (E_RNA) where: Base-Base interactions energy: -188.594 where: short stacking energy: -91.408 Base-Backbone interact. energy: -0.503 local terms energy: -99.044570 where: bonds (distance) C4'-P energy: -23.437 bonds (distance) P-C4' energy: -26.766 flat angles C4'-P-C4' energy: -27.854 flat angles P-C4'-P energy: -7.170 tors. eta vs tors. theta energy: -13.819 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -284.813692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.813692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.861710 (E_RNA) where: Base-Base interactions energy: -174.962 where: short stacking energy: -83.861 Base-Backbone interact. energy: -1.108 local terms energy: -108.792118 where: bonds (distance) C4'-P energy: -28.077 bonds (distance) P-C4' energy: -29.245 flat angles C4'-P-C4' energy: -21.109 flat angles P-C4'-P energy: -16.873 tors. eta vs tors. theta energy: -13.489 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: 1 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -264.180207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.180207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.307337 (E_RNA) where: Base-Base interactions energy: -167.651 where: short stacking energy: -79.429 Base-Backbone interact. energy: -0.605 local terms energy: -96.051817 where: bonds (distance) C4'-P energy: -19.104 bonds (distance) P-C4' energy: -21.270 flat angles C4'-P-C4' energy: -29.804 flat angles P-C4'-P energy: -12.789 tors. eta vs tors. theta energy: -13.084 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -490.111402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.111402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.166907 (E_RNA) where: Base-Base interactions energy: -336.397 where: short stacking energy: -160.838 Base-Backbone interact. energy: -0.185 local terms energy: -153.584032 where: bonds (distance) C4'-P energy: -27.348 bonds (distance) P-C4' energy: -30.485 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -20.544 tors. eta vs tors. theta energy: -45.299 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: 9 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -493.567952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.567952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.602341 (E_RNA) where: Base-Base interactions energy: -337.404 where: short stacking energy: -160.750 Base-Backbone interact. energy: -0.007 local terms energy: -156.191129 where: bonds (distance) C4'-P energy: -29.683 bonds (distance) P-C4' energy: -28.293 flat angles C4'-P-C4' energy: -27.742 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -46.832 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: 8 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -481.733782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.733782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.749589 (E_RNA) where: Base-Base interactions energy: -336.271 where: short stacking energy: -155.710 Base-Backbone interact. energy: -0.013 local terms energy: -145.465493 where: bonds (distance) C4'-P energy: -26.179 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -25.135 flat angles P-C4'-P energy: -20.378 tors. eta vs tors. theta energy: -45.971 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -469.259320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.259320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.274497 (E_RNA) where: Base-Base interactions energy: -315.152 where: short stacking energy: -142.576 Base-Backbone interact. energy: -0.011 local terms energy: -154.111600 where: bonds (distance) C4'-P energy: -25.868 bonds (distance) P-C4' energy: -29.539 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -43.944 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: 2 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -463.748220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.748220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.792398 (E_RNA) where: Base-Base interactions energy: -310.322 where: short stacking energy: -134.946 Base-Backbone interact. energy: -0.014 local terms energy: -153.456613 where: bonds (distance) C4'-P energy: -31.105 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -31.940 flat angles P-C4'-P energy: -20.610 tors. eta vs tors. theta energy: -42.800 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: 6 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -360.016265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.016265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.075013 (E_RNA) where: Base-Base interactions energy: -242.100 where: short stacking energy: -114.029 Base-Backbone interact. energy: -0.377 local terms energy: -117.598434 where: bonds (distance) C4'-P energy: -22.913 bonds (distance) P-C4' energy: -22.786 flat angles C4'-P-C4' energy: -23.041 flat angles P-C4'-P energy: -18.661 tors. eta vs tors. theta energy: -30.198 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: 3 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -404.107106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.107106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.118388 (E_RNA) where: Base-Base interactions energy: -274.092 where: short stacking energy: -117.726 Base-Backbone interact. energy: -0.108 local terms energy: -129.918606 where: bonds (distance) C4'-P energy: -20.757 bonds (distance) P-C4' energy: -27.465 flat angles C4'-P-C4' energy: -26.731 flat angles P-C4'-P energy: -18.841 tors. eta vs tors. theta energy: -36.123 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -292.489198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.489198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.667339 (E_RNA) where: Base-Base interactions energy: -186.127 where: short stacking energy: -91.577 Base-Backbone interact. energy: -0.079 local terms energy: -106.460709 where: bonds (distance) C4'-P energy: -22.317 bonds (distance) P-C4' energy: -20.617 flat angles C4'-P-C4' energy: -24.459 flat angles P-C4'-P energy: -19.190 tors. eta vs tors. theta energy: -19.878 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: 4 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -305.136890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.136890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.154591 (E_RNA) where: Base-Base interactions energy: -208.412 where: short stacking energy: -92.484 Base-Backbone interact. energy: -0.299 local terms energy: -96.443850 where: bonds (distance) C4'-P energy: -23.723 bonds (distance) P-C4' energy: -26.087 flat angles C4'-P-C4' energy: -16.629 flat angles P-C4'-P energy: -13.804 tors. eta vs tors. theta energy: -16.200 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -264.652461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.652461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.668411 (E_RNA) where: Base-Base interactions energy: -171.340 where: short stacking energy: -67.745 Base-Backbone interact. energy: -0.417 local terms energy: -92.911036 where: bonds (distance) C4'-P energy: -21.025 bonds (distance) P-C4' energy: -26.719 flat angles C4'-P-C4' energy: -19.664 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: -3.928 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -493.709806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.709806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.895045 (E_RNA) where: Base-Base interactions energy: -330.425 where: short stacking energy: -157.194 Base-Backbone interact. energy: -0.050 local terms energy: -163.420360 where: bonds (distance) C4'-P energy: -30.302 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -32.610 flat angles P-C4'-P energy: -26.201 tors. eta vs tors. theta energy: -48.619 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -478.784561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.784561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.802170 (E_RNA) where: Base-Base interactions energy: -331.257 where: short stacking energy: -149.573 Base-Backbone interact. energy: -0.120 local terms energy: -147.425924 where: bonds (distance) C4'-P energy: -28.544 bonds (distance) P-C4' energy: -23.954 flat angles C4'-P-C4' energy: -33.328 flat angles P-C4'-P energy: -15.314 tors. eta vs tors. theta energy: -46.286 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: 10 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -474.492352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.492352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.604917 (E_RNA) where: Base-Base interactions energy: -323.417 where: short stacking energy: -151.003 Base-Backbone interact. energy: -0.592 local terms energy: -150.596142 where: bonds (distance) C4'-P energy: -26.647 bonds (distance) P-C4' energy: -33.369 flat angles C4'-P-C4' energy: -27.719 flat angles P-C4'-P energy: -20.126 tors. eta vs tors. theta energy: -42.734 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: 376 Temperature: 1.050000 Total energy: -480.577522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.577522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.669521 (E_RNA) where: Base-Base interactions energy: -325.317 where: short stacking energy: -149.367 Base-Backbone interact. energy: -0.042 local terms energy: -155.310308 where: bonds (distance) C4'-P energy: -32.596 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -29.740 flat angles P-C4'-P energy: -24.600 tors. eta vs tors. theta energy: -43.136 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -445.480945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.480945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.518710 (E_RNA) where: Base-Base interactions energy: -306.138 where: short stacking energy: -142.001 Base-Backbone interact. energy: -0.024 local terms energy: -139.356801 where: bonds (distance) C4'-P energy: -24.535 bonds (distance) P-C4' energy: -27.114 flat angles C4'-P-C4' energy: -26.593 flat angles P-C4'-P energy: -21.449 tors. eta vs tors. theta energy: -39.666 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: 6 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -386.538461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.538461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.600916 (E_RNA) where: Base-Base interactions energy: -260.761 where: short stacking energy: -128.924 Base-Backbone interact. energy: -0.168 local terms energy: -125.671837 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -19.075 flat angles C4'-P-C4' energy: -30.104 flat angles P-C4'-P energy: -18.963 tors. eta vs tors. theta energy: -34.015 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: 3 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -382.742557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.742557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.784040 (E_RNA) where: Base-Base interactions energy: -257.916 where: short stacking energy: -110.466 Base-Backbone interact. energy: -0.155 local terms energy: -124.712980 where: bonds (distance) C4'-P energy: -26.718 bonds (distance) P-C4' energy: -23.123 flat angles C4'-P-C4' energy: -30.616 flat angles P-C4'-P energy: -18.295 tors. eta vs tors. theta energy: -25.961 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -284.556350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.556350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.059393 (E_RNA) where: Base-Base interactions energy: -183.073 where: short stacking energy: -89.406 Base-Backbone interact. energy: -1.213 local terms energy: -100.773030 where: bonds (distance) C4'-P energy: -23.528 bonds (distance) P-C4' energy: -20.159 flat angles C4'-P-C4' energy: -23.597 flat angles P-C4'-P energy: -15.062 tors. eta vs tors. theta energy: -18.427 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -304.099680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.099680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.154290 (E_RNA) where: Base-Base interactions energy: -200.263 where: short stacking energy: -87.475 Base-Backbone interact. energy: -0.285 local terms energy: -103.605551 where: bonds (distance) C4'-P energy: -22.056 bonds (distance) P-C4' energy: -22.367 flat angles C4'-P-C4' energy: -25.703 flat angles P-C4'-P energy: -18.368 tors. eta vs tors. theta energy: -15.111 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: 1 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -277.710969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.710969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.938137 (E_RNA) where: Base-Base interactions energy: -180.068 where: short stacking energy: -91.047 Base-Backbone interact. energy: -0.367 local terms energy: -97.502864 where: bonds (distance) C4'-P energy: -11.548 bonds (distance) P-C4' energy: -29.148 flat angles C4'-P-C4' energy: -21.878 flat angles P-C4'-P energy: -17.678 tors. eta vs tors. theta energy: -17.250 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -489.651957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.651957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.689301 (E_RNA) where: Base-Base interactions energy: -335.871 where: short stacking energy: -165.320 Base-Backbone interact. energy: -0.841 local terms energy: -152.977133 where: bonds (distance) C4'-P energy: -27.562 bonds (distance) P-C4' energy: -26.460 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -22.000 tors. eta vs tors. theta energy: -45.582 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -481.747751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.747751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.799060 (E_RNA) where: Base-Base interactions energy: -333.238 where: short stacking energy: -150.266 Base-Backbone interact. energy: -0.428 local terms energy: -148.132339 where: bonds (distance) C4'-P energy: -25.132 bonds (distance) P-C4' energy: -29.838 flat angles C4'-P-C4' energy: -31.787 flat angles P-C4'-P energy: -20.229 tors. eta vs tors. theta energy: -41.145 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -471.055295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.055295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.218835 (E_RNA) where: Base-Base interactions energy: -327.130 where: short stacking energy: -155.396 Base-Backbone interact. energy: -0.171 local terms energy: -143.917835 where: bonds (distance) C4'-P energy: -24.631 bonds (distance) P-C4' energy: -22.044 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -20.942 tors. eta vs tors. theta energy: -43.887 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -466.408136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.408136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.524832 (E_RNA) where: Base-Base interactions energy: -315.918 where: short stacking energy: -148.328 Base-Backbone interact. energy: -0.004 local terms energy: -150.602796 where: bonds (distance) C4'-P energy: -23.083 bonds (distance) P-C4' energy: -27.839 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: -46.239 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: 8 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -455.907214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.907214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.979027 (E_RNA) where: Base-Base interactions energy: -306.195 where: short stacking energy: -148.094 Base-Backbone interact. energy: -0.012 local terms energy: -149.772453 where: bonds (distance) C4'-P energy: -26.920 bonds (distance) P-C4' energy: -29.358 flat angles C4'-P-C4' energy: -28.755 flat angles P-C4'-P energy: -19.358 tors. eta vs tors. theta energy: -45.382 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: 377 Temperature: 1.150000 Total energy: -360.183611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.183611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.456860 (E_RNA) where: Base-Base interactions energy: -242.159 where: short stacking energy: -115.645 Base-Backbone interact. energy: -0.221 local terms energy: -118.076789 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -22.814 flat angles C4'-P-C4' energy: -26.125 flat angles P-C4'-P energy: -17.348 tors. eta vs tors. theta energy: -25.837 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: 7, replica: 6 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -365.504193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.504193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.626507 (E_RNA) where: Base-Base interactions energy: -246.760 where: short stacking energy: -108.956 Base-Backbone interact. energy: -0.163 local terms energy: -118.703171 where: bonds (distance) C4'-P energy: -21.385 bonds (distance) P-C4' energy: -25.916 flat angles C4'-P-C4' energy: -25.424 flat angles P-C4'-P energy: -16.348 tors. eta vs tors. theta energy: -29.629 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: 4 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -281.925439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.925439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.141196 (E_RNA) where: Base-Base interactions energy: -190.083 where: short stacking energy: -94.189 Base-Backbone interact. energy: -0.173 local terms energy: -91.885286 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -24.984 flat angles C4'-P-C4' energy: -17.094 flat angles P-C4'-P energy: -13.023 tors. eta vs tors. theta energy: -16.003 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -281.944485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.944485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.078856 (E_RNA) where: Base-Base interactions energy: -180.261 where: short stacking energy: -76.284 Base-Backbone interact. energy: -0.689 local terms energy: -101.128444 where: bonds (distance) C4'-P energy: -17.091 bonds (distance) P-C4' energy: -26.775 flat angles C4'-P-C4' energy: -22.484 flat angles P-C4'-P energy: -16.567 tors. eta vs tors. theta energy: -18.212 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: 377 Temperature: 1.350000 Total energy: -282.478012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.478012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.505015 (E_RNA) where: Base-Base interactions energy: -176.670 where: short stacking energy: -73.695 Base-Backbone interact. energy: -0.082 local terms energy: -105.752641 where: bonds (distance) C4'-P energy: -23.827 bonds (distance) P-C4' energy: -24.809 flat angles C4'-P-C4' energy: -26.842 flat angles P-C4'-P energy: -11.891 tors. eta vs tors. theta energy: -18.383 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -486.622761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.622761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.817354 (E_RNA) where: Base-Base interactions energy: -325.699 where: short stacking energy: -154.903 Base-Backbone interact. energy: -0.334 local terms energy: -160.784741 where: bonds (distance) C4'-P energy: -30.364 bonds (distance) P-C4' energy: -28.824 flat angles C4'-P-C4' energy: -33.427 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -46.825 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: 10 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -482.636168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.636168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.733123 (E_RNA) where: Base-Base interactions energy: -328.919 where: short stacking energy: -150.816 Base-Backbone interact. energy: -3.225 local terms energy: -150.589254 where: bonds (distance) C4'-P energy: -22.433 bonds (distance) P-C4' energy: -25.868 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -25.786 tors. eta vs tors. theta energy: -46.627 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -463.339091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.339091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.339091 (E_RNA) where: Base-Base interactions energy: -313.989 where: short stacking energy: -140.626 Base-Backbone interact. energy: -0.018 local terms energy: -149.332114 where: bonds (distance) C4'-P energy: -27.625 bonds (distance) P-C4' energy: -25.577 flat angles C4'-P-C4' energy: -31.125 flat angles P-C4'-P energy: -23.416 tors. eta vs tors. theta energy: -41.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -470.449119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.449119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.458381 (E_RNA) where: Base-Base interactions energy: -322.466 where: short stacking energy: -154.357 Base-Backbone interact. energy: -0.108 local terms energy: -147.884222 where: bonds (distance) C4'-P energy: -26.021 bonds (distance) P-C4' energy: -27.000 flat angles C4'-P-C4' energy: -28.250 flat angles P-C4'-P energy: -20.935 tors. eta vs tors. theta energy: -45.678 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -458.525536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.525536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.532564 (E_RNA) where: Base-Base interactions energy: -318.851 where: short stacking energy: -151.547 Base-Backbone interact. energy: -0.383 local terms energy: -139.298014 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -19.847 flat angles C4'-P-C4' energy: -30.402 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -42.990 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -422.870749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.870749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.208359 (E_RNA) where: Base-Base interactions energy: -287.690 where: short stacking energy: -132.920 Base-Backbone interact. energy: -0.429 local terms energy: -135.089381 where: bonds (distance) C4'-P energy: -27.057 bonds (distance) P-C4' energy: -28.071 flat angles C4'-P-C4' energy: -26.219 flat angles P-C4'-P energy: -15.375 tors. eta vs tors. theta energy: -38.368 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -277.431122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.431122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.954993 (E_RNA) where: Base-Base interactions energy: -171.871 where: short stacking energy: -74.822 Base-Backbone interact. energy: 0.066 local terms energy: -106.149740 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -25.925 flat angles C4'-P-C4' energy: -22.023 flat angles P-C4'-P energy: -13.373 tors. eta vs tors. theta energy: -17.488 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: 8, replica: 6 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -291.374738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.374738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.537333 (E_RNA) where: Base-Base interactions energy: -192.833 where: short stacking energy: -87.944 Base-Backbone interact. energy: 0.974 local terms energy: -99.678733 where: bonds (distance) C4'-P energy: -20.930 bonds (distance) P-C4' energy: -25.216 flat angles C4'-P-C4' energy: -22.972 flat angles P-C4'-P energy: -9.340 tors. eta vs tors. theta energy: -21.220 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: 1 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -301.274017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.274017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.337640 (E_RNA) where: Base-Base interactions energy: -202.498 where: short stacking energy: -94.351 Base-Backbone interact. energy: -0.456 local terms energy: -98.384088 where: bonds (distance) C4'-P energy: -22.696 bonds (distance) P-C4' energy: -16.876 flat angles C4'-P-C4' energy: -23.996 flat angles P-C4'-P energy: -15.405 tors. eta vs tors. theta energy: -19.412 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: 7 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -273.142045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.142045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.220235 (E_RNA) where: Base-Base interactions energy: -177.320 where: short stacking energy: -79.361 Base-Backbone interact. energy: -0.181 local terms energy: -95.719552 where: bonds (distance) C4'-P energy: -18.505 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -28.322 flat angles P-C4'-P energy: -15.181 tors. eta vs tors. theta energy: -7.246 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: 5 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -496.479038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.479038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.543769 (E_RNA) where: Base-Base interactions energy: -342.512 where: short stacking energy: -155.181 Base-Backbone interact. energy: -0.046 local terms energy: -153.985859 where: bonds (distance) C4'-P energy: -24.072 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -34.901 flat angles P-C4'-P energy: -23.279 tors. eta vs tors. theta energy: -46.025 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: 9 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -492.165202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.165202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.253722 (E_RNA) where: Base-Base interactions energy: -339.565 where: short stacking energy: -155.313 Base-Backbone interact. energy: -0.014 local terms energy: -152.674246 where: bonds (distance) C4'-P energy: -27.790 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -28.880 flat angles P-C4'-P energy: -25.714 tors. eta vs tors. theta energy: -45.181 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -474.639236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.639236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.730955 (E_RNA) where: Base-Base interactions energy: -322.402 where: short stacking energy: -149.394 Base-Backbone interact. energy: -0.001 local terms energy: -152.328401 where: bonds (distance) C4'-P energy: -28.781 bonds (distance) P-C4' energy: -27.536 flat angles C4'-P-C4' energy: -30.090 flat angles P-C4'-P energy: -17.908 tors. eta vs tors. theta energy: -48.013 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: 2 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -458.973931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.973931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.153235 (E_RNA) where: Base-Base interactions energy: -319.554 where: short stacking energy: -142.922 Base-Backbone interact. energy: -0.362 local terms energy: -139.236817 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -23.949 flat angles C4'-P-C4' energy: -27.134 flat angles P-C4'-P energy: -18.973 tors. eta vs tors. theta energy: -42.740 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: 8 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -435.608026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.608026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.657713 (E_RNA) where: Base-Base interactions energy: -303.055 where: short stacking energy: -142.798 Base-Backbone interact. energy: -0.368 local terms energy: -132.234859 where: bonds (distance) C4'-P energy: -23.277 bonds (distance) P-C4' energy: -22.047 flat angles C4'-P-C4' energy: -27.221 flat angles P-C4'-P energy: -17.744 tors. eta vs tors. theta energy: -41.946 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -412.848019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.848019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.943057 (E_RNA) where: Base-Base interactions energy: -276.244 where: short stacking energy: -126.224 Base-Backbone interact. energy: -0.086 local terms energy: -136.613324 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -32.011 flat angles C4'-P-C4' energy: -24.963 flat angles P-C4'-P energy: -20.800 tors. eta vs tors. theta energy: -35.897 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: 4 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -323.162838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.162838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.325444 (E_RNA) where: Base-Base interactions energy: -204.500 where: short stacking energy: -88.262 Base-Backbone interact. energy: -0.261 local terms energy: -118.564386 where: bonds (distance) C4'-P energy: -25.831 bonds (distance) P-C4' energy: -25.804 flat angles C4'-P-C4' energy: -25.192 flat angles P-C4'-P energy: -15.361 tors. eta vs tors. theta energy: -26.376 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: 379 Temperature: 1.250000 Total energy: -312.915631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.915631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.976432 (E_RNA) where: Base-Base interactions energy: -206.370 where: short stacking energy: -97.783 Base-Backbone interact. energy: 0.746 local terms energy: -107.352704 where: bonds (distance) C4'-P energy: -26.957 bonds (distance) P-C4' energy: -25.367 flat angles C4'-P-C4' energy: -25.019 flat angles P-C4'-P energy: -12.033 tors. eta vs tors. theta energy: -17.977 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: 1 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -319.699515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.699515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.826914 (E_RNA) where: Base-Base interactions energy: -210.666 where: short stacking energy: -93.912 Base-Backbone interact. energy: -1.158 local terms energy: -108.003012 where: bonds (distance) C4'-P energy: -22.056 bonds (distance) P-C4' energy: -21.281 flat angles C4'-P-C4' energy: -26.481 flat angles P-C4'-P energy: -20.477 tors. eta vs tors. theta energy: -17.707 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: 7 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -300.770621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.770621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.916591 (E_RNA) where: Base-Base interactions energy: -195.110 where: short stacking energy: -81.913 Base-Backbone interact. energy: 0.567 local terms energy: -106.373511 where: bonds (distance) C4'-P energy: -19.058 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -27.596 flat angles P-C4'-P energy: -15.918 tors. eta vs tors. theta energy: -19.686 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -500.846864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.846864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.085341 (E_RNA) where: Base-Base interactions energy: -346.485 where: short stacking energy: -160.890 Base-Backbone interact. energy: -0.055 local terms energy: -154.546075 where: bonds (distance) C4'-P energy: -24.402 bonds (distance) P-C4' energy: -29.497 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -21.243 tors. eta vs tors. theta energy: -48.063 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -484.346482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.346482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.394049 (E_RNA) where: Base-Base interactions energy: -337.150 where: short stacking energy: -149.491 Base-Backbone interact. energy: -0.026 local terms energy: -147.217679 where: bonds (distance) C4'-P energy: -18.143 bonds (distance) P-C4' energy: -25.400 flat angles C4'-P-C4' energy: -31.703 flat angles P-C4'-P energy: -25.936 tors. eta vs tors. theta energy: -46.035 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -473.887385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.887385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.949103 (E_RNA) where: Base-Base interactions energy: -324.236 where: short stacking energy: -147.133 Base-Backbone interact. energy: -0.370 local terms energy: -149.343322 where: bonds (distance) C4'-P energy: -27.818 bonds (distance) P-C4' energy: -23.809 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -23.891 tors. eta vs tors. theta energy: -43.372 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -465.334233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.334233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.350707 (E_RNA) where: Base-Base interactions energy: -318.029 where: short stacking energy: -146.818 Base-Backbone interact. energy: -1.474 local terms energy: -145.848265 where: bonds (distance) C4'-P energy: -24.600 bonds (distance) P-C4' energy: -23.380 flat angles C4'-P-C4' energy: -29.385 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: -45.294 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -425.349566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.349566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.449587 (E_RNA) where: Base-Base interactions energy: -290.823 where: short stacking energy: -137.620 Base-Backbone interact. energy: -0.929 local terms energy: -133.697738 where: bonds (distance) C4'-P energy: -20.470 bonds (distance) P-C4' energy: -26.995 flat angles C4'-P-C4' energy: -30.121 flat angles P-C4'-P energy: -16.737 tors. eta vs tors. theta energy: -39.374 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -400.377297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.377297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.377297 (E_RNA) where: Base-Base interactions energy: -269.019 where: short stacking energy: -129.349 Base-Backbone interact. energy: -0.751 local terms energy: -130.608209 where: bonds (distance) C4'-P energy: -25.215 bonds (distance) P-C4' energy: -24.250 flat angles C4'-P-C4' energy: -27.513 flat angles P-C4'-P energy: -13.997 tors. eta vs tors. theta energy: -39.633 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: 7, replica: 6 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -344.163684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.163684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.498294 (E_RNA) where: Base-Base interactions energy: -228.777 where: short stacking energy: -106.766 Base-Backbone interact. energy: -0.533 local terms energy: -115.188792 where: bonds (distance) C4'-P energy: -26.929 bonds (distance) P-C4' energy: -22.901 flat angles C4'-P-C4' energy: -26.134 flat angles P-C4'-P energy: -17.160 tors. eta vs tors. theta energy: -22.064 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: 8, replica: 4 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -333.080366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.080366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.100935 (E_RNA) where: Base-Base interactions energy: -224.733 where: short stacking energy: -103.128 Base-Backbone interact. energy: -0.219 local terms energy: -108.149275 where: bonds (distance) C4'-P energy: -21.837 bonds (distance) P-C4' energy: -23.108 flat angles C4'-P-C4' energy: -23.194 flat angles P-C4'-P energy: -17.466 tors. eta vs tors. theta energy: -22.544 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: 1 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -318.827860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.827860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.841293 (E_RNA) where: Base-Base interactions energy: -204.571 where: short stacking energy: -93.912 Base-Backbone interact. energy: -0.994 local terms energy: -113.276721 where: bonds (distance) C4'-P energy: -24.830 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -23.029 flat angles P-C4'-P energy: -19.798 tors. eta vs tors. theta energy: -21.837 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -306.681445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.681445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.730928 (E_RNA) where: Base-Base interactions energy: -199.971 where: short stacking energy: -86.614 Base-Backbone interact. energy: -0.492 local terms energy: -106.267963 where: bonds (distance) C4'-P energy: -24.068 bonds (distance) P-C4' energy: -23.166 flat angles C4'-P-C4' energy: -22.303 flat angles P-C4'-P energy: -17.285 tors. eta vs tors. theta energy: -19.446 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: 9 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -498.030261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.030261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.119080 (E_RNA) where: Base-Base interactions energy: -336.686 where: short stacking energy: -155.452 Base-Backbone interact. energy: -0.329 local terms energy: -161.103764 where: bonds (distance) C4'-P energy: -29.744 bonds (distance) P-C4' energy: -27.751 flat angles C4'-P-C4' energy: -34.634 flat angles P-C4'-P energy: -21.950 tors. eta vs tors. theta energy: -47.026 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -487.074368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.074368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.116369 (E_RNA) where: Base-Base interactions energy: -324.402 where: short stacking energy: -145.755 Base-Backbone interact. energy: -0.006 local terms energy: -162.708982 where: bonds (distance) C4'-P energy: -28.611 bonds (distance) P-C4' energy: -28.019 flat angles C4'-P-C4' energy: -33.443 flat angles P-C4'-P energy: -24.370 tors. eta vs tors. theta energy: -48.265 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -472.809068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.809068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.954352 (E_RNA) where: Base-Base interactions energy: -327.222 where: short stacking energy: -149.871 Base-Backbone interact. energy: -0.027 local terms energy: -145.705769 where: bonds (distance) C4'-P energy: -22.295 bonds (distance) P-C4' energy: -26.596 flat angles C4'-P-C4' energy: -30.114 flat angles P-C4'-P energy: -22.399 tors. eta vs tors. theta energy: -44.302 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -412.483421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.483421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.520698 (E_RNA) where: Base-Base interactions energy: -280.836 where: short stacking energy: -123.942 Base-Backbone interact. energy: -0.031 local terms energy: -131.654070 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -27.716 flat angles C4'-P-C4' energy: -26.306 flat angles P-C4'-P energy: -19.812 tors. eta vs tors. theta energy: -32.007 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: 10 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -465.300511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.300511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.362566 (E_RNA) where: Base-Base interactions energy: -317.139 where: short stacking energy: -148.690 Base-Backbone interact. energy: -0.235 local terms energy: -147.988278 where: bonds (distance) C4'-P energy: -29.283 bonds (distance) P-C4' energy: -28.691 flat angles C4'-P-C4' energy: -28.355 flat angles P-C4'-P energy: -15.404 tors. eta vs tors. theta energy: -46.255 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -383.932416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.932416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.973953 (E_RNA) where: Base-Base interactions energy: -251.881 where: short stacking energy: -112.786 Base-Backbone interact. energy: -0.946 local terms energy: -131.146403 where: bonds (distance) C4'-P energy: -28.406 bonds (distance) P-C4' energy: -21.860 flat angles C4'-P-C4' energy: -27.815 flat angles P-C4'-P energy: -20.856 tors. eta vs tors. theta energy: -32.209 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -341.295036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.295036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.447405 (E_RNA) where: Base-Base interactions energy: -218.625 where: short stacking energy: -108.441 Base-Backbone interact. energy: -0.318 local terms energy: -122.504377 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -26.608 flat angles C4'-P-C4' energy: -18.415 flat angles P-C4'-P energy: -19.831 tors. eta vs tors. theta energy: -30.650 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: 8, replica: 1 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -362.151269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.151269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.346182 (E_RNA) where: Base-Base interactions energy: -230.412 where: short stacking energy: -106.144 Base-Backbone interact. energy: -0.093 local terms energy: -131.841411 where: bonds (distance) C4'-P energy: -25.731 bonds (distance) P-C4' energy: -29.545 flat angles C4'-P-C4' energy: -25.173 flat angles P-C4'-P energy: -17.228 tors. eta vs tors. theta energy: -34.165 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: 4 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -311.003433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.003433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.017803 (E_RNA) where: Base-Base interactions energy: -208.809 where: short stacking energy: -94.180 Base-Backbone interact. energy: 1.256 local terms energy: -103.464710 where: bonds (distance) C4'-P energy: -18.767 bonds (distance) P-C4' energy: -16.344 flat angles C4'-P-C4' energy: -25.835 flat angles P-C4'-P energy: -18.715 tors. eta vs tors. theta energy: -23.803 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -300.027351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.027351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.142469 (E_RNA) where: Base-Base interactions energy: -198.779 where: short stacking energy: -94.937 Base-Backbone interact. energy: 0.588 local terms energy: -101.951586 where: bonds (distance) C4'-P energy: -23.717 bonds (distance) P-C4' energy: -21.388 flat angles C4'-P-C4' energy: -22.844 flat angles P-C4'-P energy: -14.073 tors. eta vs tors. theta energy: -19.929 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: 5 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -490.766503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.766503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.782304 (E_RNA) where: Base-Base interactions energy: -339.463 where: short stacking energy: -155.017 Base-Backbone interact. energy: -0.011 local terms energy: -151.309101 where: bonds (distance) C4'-P energy: -26.378 bonds (distance) P-C4' energy: -21.145 flat angles C4'-P-C4' energy: -33.479 flat angles P-C4'-P energy: -24.790 tors. eta vs tors. theta energy: -45.517 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: 2, replica: 9 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -482.939224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.939224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.081588 (E_RNA) where: Base-Base interactions energy: -334.037 where: short stacking energy: -154.545 Base-Backbone interact. energy: -0.125 local terms energy: -148.919715 where: bonds (distance) C4'-P energy: -23.749 bonds (distance) P-C4' energy: -28.003 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -18.398 tors. eta vs tors. theta energy: -47.797 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -484.326842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.326842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.334073 (E_RNA) where: Base-Base interactions energy: -334.110 where: short stacking energy: -150.674 Base-Backbone interact. energy: -0.002 local terms energy: -150.222645 where: bonds (distance) C4'-P energy: -29.014 bonds (distance) P-C4' energy: -18.459 flat angles C4'-P-C4' energy: -33.064 flat angles P-C4'-P energy: -24.925 tors. eta vs tors. theta energy: -44.761 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: 382 Temperature: 1.050000 Total energy: -436.019931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.019931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.148436 (E_RNA) where: Base-Base interactions energy: -286.711 where: short stacking energy: -139.440 Base-Backbone interact. energy: -0.004 local terms energy: -149.432829 where: bonds (distance) C4'-P energy: -28.533 bonds (distance) P-C4' energy: -26.427 flat angles C4'-P-C4' energy: -32.450 flat angles P-C4'-P energy: -19.053 tors. eta vs tors. theta energy: -42.970 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: 382 Temperature: 1.100000 Total energy: -449.597408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.597408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.666511 (E_RNA) where: Base-Base interactions energy: -308.056 where: short stacking energy: -144.296 Base-Backbone interact. energy: -0.013 local terms energy: -141.597589 where: bonds (distance) C4'-P energy: -25.786 bonds (distance) P-C4' energy: -26.271 flat angles C4'-P-C4' energy: -26.909 flat angles P-C4'-P energy: -18.464 tors. eta vs tors. theta energy: -44.168 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: 382 Temperature: 1.150000 Total energy: -411.127273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.127273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.127273 (E_RNA) where: Base-Base interactions energy: -278.582 where: short stacking energy: -134.735 Base-Backbone interact. energy: -0.105 local terms energy: -132.439974 where: bonds (distance) C4'-P energy: -26.172 bonds (distance) P-C4' energy: -28.096 flat angles C4'-P-C4' energy: -30.317 flat angles P-C4'-P energy: -14.082 tors. eta vs tors. theta energy: -33.773 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -363.936390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.936390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.084997 (E_RNA) where: Base-Base interactions energy: -240.383 where: short stacking energy: -115.906 Base-Backbone interact. energy: -0.073 local terms energy: -123.629069 where: bonds (distance) C4'-P energy: -27.041 bonds (distance) P-C4' energy: -29.566 flat angles C4'-P-C4' energy: -19.898 flat angles P-C4'-P energy: -17.462 tors. eta vs tors. theta energy: -29.661 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: 3 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -376.532939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.532939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.556805 (E_RNA) where: Base-Base interactions energy: -251.904 where: short stacking energy: -109.218 Base-Backbone interact. energy: -1.872 local terms energy: -122.780447 where: bonds (distance) C4'-P energy: -22.040 bonds (distance) P-C4' energy: -22.722 flat angles C4'-P-C4' energy: -29.580 flat angles P-C4'-P energy: -16.975 tors. eta vs tors. theta energy: -31.463 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -307.480170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.480170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.540167 (E_RNA) where: Base-Base interactions energy: -209.899 where: short stacking energy: -93.821 Base-Backbone interact. energy: -0.313 local terms energy: -97.328564 where: bonds (distance) C4'-P energy: -13.451 bonds (distance) P-C4' energy: -23.038 flat angles C4'-P-C4' energy: -22.212 flat angles P-C4'-P energy: -18.661 tors. eta vs tors. theta energy: -19.967 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: 10, replica: 4 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -297.820097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.820097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.123691 (E_RNA) where: Base-Base interactions energy: -202.613 where: short stacking energy: -93.873 Base-Backbone interact. energy: -0.475 local terms energy: -95.035587 where: bonds (distance) C4'-P energy: -10.472 bonds (distance) P-C4' energy: -21.494 flat angles C4'-P-C4' energy: -21.507 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: -22.194 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: 1, replica: 5 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -489.891571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.891571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.913676 (E_RNA) where: Base-Base interactions energy: -334.218 where: short stacking energy: -150.969 Base-Backbone interact. energy: -0.121 local terms energy: -155.574995 where: bonds (distance) C4'-P energy: -26.784 bonds (distance) P-C4' energy: -29.450 flat angles C4'-P-C4' energy: -33.722 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -44.476 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -476.601795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.601795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.621244 (E_RNA) where: Base-Base interactions energy: -321.526 where: short stacking energy: -158.840 Base-Backbone interact. energy: -0.012 local terms energy: -155.082390 where: bonds (distance) C4'-P energy: -28.601 bonds (distance) P-C4' energy: -23.740 flat angles C4'-P-C4' energy: -33.468 flat angles P-C4'-P energy: -22.841 tors. eta vs tors. theta energy: -46.433 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: 9 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -481.213924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.213924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.221538 (E_RNA) where: Base-Base interactions energy: -334.100 where: short stacking energy: -155.210 Base-Backbone interact. energy: -0.263 local terms energy: -146.858215 where: bonds (distance) C4'-P energy: -20.977 bonds (distance) P-C4' energy: -28.327 flat angles C4'-P-C4' energy: -27.690 flat angles P-C4'-P energy: -24.621 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: 4, replica: 10 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -455.932840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.932840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.146587 (E_RNA) where: Base-Base interactions energy: -314.609 where: short stacking energy: -143.924 Base-Backbone interact. energy: -0.354 local terms energy: -141.184178 where: bonds (distance) C4'-P energy: -21.169 bonds (distance) P-C4' energy: -22.460 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -40.822 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: 8 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -428.102230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.102230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.267507 (E_RNA) where: Base-Base interactions energy: -285.425 where: short stacking energy: -127.598 Base-Backbone interact. energy: 0.483 local terms energy: -143.325036 where: bonds (distance) C4'-P energy: -26.775 bonds (distance) P-C4' energy: -28.658 flat angles C4'-P-C4' energy: -27.998 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -36.293 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: 1 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -375.023590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.023590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.245909 (E_RNA) where: Base-Base interactions energy: -258.704 where: short stacking energy: -116.643 Base-Backbone interact. energy: -0.299 local terms energy: -116.242946 where: bonds (distance) C4'-P energy: -25.948 bonds (distance) P-C4' energy: -14.696 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -18.171 tors. eta vs tors. theta energy: -28.176 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: 6 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -368.577739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.577739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.587056 (E_RNA) where: Base-Base interactions energy: -244.441 where: short stacking energy: -116.198 Base-Backbone interact. energy: -0.086 local terms energy: -124.059806 where: bonds (distance) C4'-P energy: -25.826 bonds (distance) P-C4' energy: -26.154 flat angles C4'-P-C4' energy: -26.167 flat angles P-C4'-P energy: -15.741 tors. eta vs tors. theta energy: -30.172 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -302.158835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.158835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.353615 (E_RNA) where: Base-Base interactions energy: -199.892 where: short stacking energy: -77.954 Base-Backbone interact. energy: -0.334 local terms energy: -102.128216 where: bonds (distance) C4'-P energy: -16.831 bonds (distance) P-C4' energy: -28.772 flat angles C4'-P-C4' energy: -23.757 flat angles P-C4'-P energy: -16.103 tors. eta vs tors. theta energy: -16.665 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: 3 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -359.679830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.679830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.762287 (E_RNA) where: Base-Base interactions energy: -243.843 where: short stacking energy: -111.432 Base-Backbone interact. energy: 0.406 local terms energy: -116.325375 where: bonds (distance) C4'-P energy: -18.550 bonds (distance) P-C4' energy: -29.112 flat angles C4'-P-C4' energy: -26.862 flat angles P-C4'-P energy: -8.785 tors. eta vs tors. theta energy: -33.016 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -304.145978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.145978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.253732 (E_RNA) where: Base-Base interactions energy: -203.490 where: short stacking energy: -95.199 Base-Backbone interact. energy: -2.682 local terms energy: -98.081585 where: bonds (distance) C4'-P energy: -19.952 bonds (distance) P-C4' energy: -25.613 flat angles C4'-P-C4' energy: -20.824 flat angles P-C4'-P energy: -9.283 tors. eta vs tors. theta energy: -22.410 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -482.287285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.287285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.347590 (E_RNA) where: Base-Base interactions energy: -334.685 where: short stacking energy: -152.594 Base-Backbone interact. energy: -0.315 local terms energy: -147.347761 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -26.058 flat angles C4'-P-C4' energy: -29.376 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -43.519 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -470.365439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.365439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.540365 (E_RNA) where: Base-Base interactions energy: -318.523 where: short stacking energy: -142.932 Base-Backbone interact. energy: 0.044 local terms energy: -152.061797 where: bonds (distance) C4'-P energy: -22.030 bonds (distance) P-C4' energy: -30.239 flat angles C4'-P-C4' energy: -32.434 flat angles P-C4'-P energy: -24.490 tors. eta vs tors. theta energy: -42.869 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -478.618493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.618493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.627339 (E_RNA) where: Base-Base interactions energy: -325.747 where: short stacking energy: -148.553 Base-Backbone interact. energy: 0.607 local terms energy: -153.487992 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -29.736 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -24.001 tors. eta vs tors. theta energy: -42.989 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -467.335087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.335087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.376950 (E_RNA) where: Base-Base interactions energy: -319.199 where: short stacking energy: -128.465 Base-Backbone interact. energy: -0.001 local terms energy: -148.176095 where: bonds (distance) C4'-P energy: -29.176 bonds (distance) P-C4' energy: -25.613 flat angles C4'-P-C4' energy: -29.264 flat angles P-C4'-P energy: -22.286 tors. eta vs tors. theta energy: -41.838 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -463.761079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.761079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.863712 (E_RNA) where: Base-Base interactions energy: -313.957 where: short stacking energy: -140.482 Base-Backbone interact. energy: -0.663 local terms energy: -149.243693 where: bonds (distance) C4'-P energy: -28.166 bonds (distance) P-C4' energy: -22.084 flat angles C4'-P-C4' energy: -31.761 flat angles P-C4'-P energy: -22.951 tors. eta vs tors. theta energy: -44.281 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -366.344659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.344659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.344659 (E_RNA) where: Base-Base interactions energy: -244.249 where: short stacking energy: -111.435 Base-Backbone interact. energy: -1.060 local terms energy: -121.036038 where: bonds (distance) C4'-P energy: -23.174 bonds (distance) P-C4' energy: -23.047 flat angles C4'-P-C4' energy: -26.940 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -24.533 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -318.023921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.023921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.049641 (E_RNA) where: Base-Base interactions energy: -216.985 where: short stacking energy: -99.019 Base-Backbone interact. energy: -0.224 local terms energy: -100.840409 where: bonds (distance) C4'-P energy: -22.453 bonds (distance) P-C4' energy: -21.441 flat angles C4'-P-C4' energy: -27.739 flat angles P-C4'-P energy: -11.108 tors. eta vs tors. theta energy: -18.100 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: 7 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -309.965396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.965396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.015475 (E_RNA) where: Base-Base interactions energy: -194.814 where: short stacking energy: -89.955 Base-Backbone interact. energy: -0.133 local terms energy: -115.068653 where: bonds (distance) C4'-P energy: -25.049 bonds (distance) P-C4' energy: -27.920 flat angles C4'-P-C4' energy: -23.898 flat angles P-C4'-P energy: -17.535 tors. eta vs tors. theta energy: -20.668 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: 4 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -314.811255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.811255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.019358 (E_RNA) where: Base-Base interactions energy: -218.023 where: short stacking energy: -93.218 Base-Backbone interact. energy: -0.440 local terms energy: -96.556492 where: bonds (distance) C4'-P energy: -13.958 bonds (distance) P-C4' energy: -24.137 flat angles C4'-P-C4' energy: -22.317 flat angles P-C4'-P energy: -13.987 tors. eta vs tors. theta energy: -22.157 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -306.235997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.235997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.459393 (E_RNA) where: Base-Base interactions energy: -205.326 where: short stacking energy: -90.181 Base-Backbone interact. energy: 0.901 local terms energy: -102.034246 where: bonds (distance) C4'-P energy: -22.527 bonds (distance) P-C4' energy: -20.523 flat angles C4'-P-C4' energy: -18.541 flat angles P-C4'-P energy: -19.791 tors. eta vs tors. theta energy: -20.652 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: 2 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -489.316522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.316522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.338116 (E_RNA) where: Base-Base interactions energy: -332.957 where: short stacking energy: -154.822 Base-Backbone interact. energy: -0.052 local terms energy: -156.329459 where: bonds (distance) C4'-P energy: -27.592 bonds (distance) P-C4' energy: -27.194 flat angles C4'-P-C4' energy: -30.399 flat angles P-C4'-P energy: -24.964 tors. eta vs tors. theta energy: -46.181 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -480.047322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.047322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.090849 (E_RNA) where: Base-Base interactions energy: -332.149 where: short stacking energy: -144.427 Base-Backbone interact. energy: -1.050 local terms energy: -146.892338 where: bonds (distance) C4'-P energy: -27.493 bonds (distance) P-C4' energy: -29.822 flat angles C4'-P-C4' energy: -25.283 flat angles P-C4'-P energy: -17.804 tors. eta vs tors. theta energy: -46.491 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: 5 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -472.825264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.825264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.051574 (E_RNA) where: Base-Base interactions energy: -318.784 where: short stacking energy: -150.696 Base-Backbone interact. energy: -0.044 local terms energy: -154.224034 where: bonds (distance) C4'-P energy: -24.503 bonds (distance) P-C4' energy: -29.992 flat angles C4'-P-C4' energy: -30.146 flat angles P-C4'-P energy: -25.318 tors. eta vs tors. theta energy: -44.265 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -464.362775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.362775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.404258 (E_RNA) where: Base-Base interactions energy: -314.826 where: short stacking energy: -146.611 Base-Backbone interact. energy: -0.492 local terms energy: -149.086921 where: bonds (distance) C4'-P energy: -30.540 bonds (distance) P-C4' energy: -24.376 flat angles C4'-P-C4' energy: -29.057 flat angles P-C4'-P energy: -22.193 tors. eta vs tors. theta energy: -42.921 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -433.205785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.205785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.322377 (E_RNA) where: Base-Base interactions energy: -302.097 where: short stacking energy: -143.330 Base-Backbone interact. energy: -0.135 local terms energy: -131.090545 where: bonds (distance) C4'-P energy: -21.588 bonds (distance) P-C4' energy: -26.207 flat angles C4'-P-C4' energy: -25.031 flat angles P-C4'-P energy: -21.548 tors. eta vs tors. theta energy: -36.716 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: 6 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -384.578687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.578687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.776476 (E_RNA) where: Base-Base interactions energy: -262.134 where: short stacking energy: -124.499 Base-Backbone interact. energy: -0.238 local terms energy: -122.403884 where: bonds (distance) C4'-P energy: -24.994 bonds (distance) P-C4' energy: -21.824 flat angles C4'-P-C4' energy: -26.333 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -27.247 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -353.236023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.236023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.281321 (E_RNA) where: Base-Base interactions energy: -237.894 where: short stacking energy: -100.885 Base-Backbone interact. energy: -0.802 local terms energy: -114.585531 where: bonds (distance) C4'-P energy: -19.468 bonds (distance) P-C4' energy: -23.844 flat angles C4'-P-C4' energy: -28.294 flat angles P-C4'-P energy: -15.245 tors. eta vs tors. theta energy: -27.734 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: 4 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -321.679061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.679061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.736956 (E_RNA) where: Base-Base interactions energy: -208.880 where: short stacking energy: -94.721 Base-Backbone interact. energy: -0.501 local terms energy: -112.355895 where: bonds (distance) C4'-P energy: -28.121 bonds (distance) P-C4' energy: -29.608 flat angles C4'-P-C4' energy: -19.242 flat angles P-C4'-P energy: -15.732 tors. eta vs tors. theta energy: -19.653 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: 7 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -310.138666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.138666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.138666 (E_RNA) where: Base-Base interactions energy: -200.864 where: short stacking energy: -88.420 Base-Backbone interact. energy: 3.131 local terms energy: -112.405523 where: bonds (distance) C4'-P energy: -28.224 bonds (distance) P-C4' energy: -22.539 flat angles C4'-P-C4' energy: -30.140 flat angles P-C4'-P energy: -16.178 tors. eta vs tors. theta energy: -15.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -293.146671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.146671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.282292 (E_RNA) where: Base-Base interactions energy: -187.628 where: short stacking energy: -80.296 Base-Backbone interact. energy: -0.266 local terms energy: -105.388232 where: bonds (distance) C4'-P energy: -26.017 bonds (distance) P-C4' energy: -26.083 flat angles C4'-P-C4' energy: -21.467 flat angles P-C4'-P energy: -15.983 tors. eta vs tors. theta energy: -15.839 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -497.214324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.214324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.349267 (E_RNA) where: Base-Base interactions energy: -342.910 where: short stacking energy: -158.218 Base-Backbone interact. energy: 0.487 local terms energy: -154.925955 where: bonds (distance) C4'-P energy: -22.775 bonds (distance) P-C4' energy: -31.722 flat angles C4'-P-C4' energy: -29.634 flat angles P-C4'-P energy: -21.588 tors. eta vs tors. theta energy: -49.206 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: 386 Temperature: 0.950000 Total energy: -483.423044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.423044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.531435 (E_RNA) where: Base-Base interactions energy: -324.822 where: short stacking energy: -151.054 Base-Backbone interact. energy: -0.002 local terms energy: -158.707362 where: bonds (distance) C4'-P energy: -24.262 bonds (distance) P-C4' energy: -31.780 flat angles C4'-P-C4' energy: -30.303 flat angles P-C4'-P energy: -24.432 tors. eta vs tors. theta energy: -47.930 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -469.452982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.452982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.539977 (E_RNA) where: Base-Base interactions energy: -330.028 where: short stacking energy: -149.079 Base-Backbone interact. energy: -0.192 local terms energy: -139.320820 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -27.885 flat angles C4'-P-C4' energy: -24.570 flat angles P-C4'-P energy: -18.699 tors. eta vs tors. theta energy: -43.252 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -462.755792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.755792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.771137 (E_RNA) where: Base-Base interactions energy: -319.731 where: short stacking energy: -151.979 Base-Backbone interact. energy: 0.815 local terms energy: -143.855539 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -24.753 flat angles C4'-P-C4' energy: -29.780 flat angles P-C4'-P energy: -21.691 tors. eta vs tors. theta energy: -43.818 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: 10 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -454.629638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.629638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.629638 (E_RNA) where: Base-Base interactions energy: -311.545 where: short stacking energy: -142.455 Base-Backbone interact. energy: -0.211 local terms energy: -142.873056 where: bonds (distance) C4'-P energy: -27.007 bonds (distance) P-C4' energy: -22.916 flat angles C4'-P-C4' energy: -29.694 flat angles P-C4'-P energy: -20.367 tors. eta vs tors. theta energy: -42.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -411.613476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.613476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.618104 (E_RNA) where: Base-Base interactions energy: -278.576 where: short stacking energy: -130.241 Base-Backbone interact. energy: -0.294 local terms energy: -132.748470 where: bonds (distance) C4'-P energy: -26.807 bonds (distance) P-C4' energy: -24.457 flat angles C4'-P-C4' energy: -27.499 flat angles P-C4'-P energy: -16.692 tors. eta vs tors. theta energy: -37.294 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: 1 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -428.230535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.230535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.514576 (E_RNA) where: Base-Base interactions energy: -290.054 where: short stacking energy: -129.073 Base-Backbone interact. energy: -0.191 local terms energy: -138.269373 where: bonds (distance) C4'-P energy: -23.003 bonds (distance) P-C4' energy: -24.975 flat angles C4'-P-C4' energy: -32.499 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -37.956 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -296.198142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.198142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.598196 (E_RNA) where: Base-Base interactions energy: -181.523 where: short stacking energy: -84.964 Base-Backbone interact. energy: 0.731 local terms energy: -115.806239 where: bonds (distance) C4'-P energy: -24.833 bonds (distance) P-C4' energy: -28.543 flat angles C4'-P-C4' energy: -27.500 flat angles P-C4'-P energy: -14.825 tors. eta vs tors. theta energy: -20.106 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -294.353057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.353057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.560588 (E_RNA) where: Base-Base interactions energy: -189.675 where: short stacking energy: -88.678 Base-Backbone interact. energy: -0.886 local terms energy: -103.999769 where: bonds (distance) C4'-P energy: -15.212 bonds (distance) P-C4' energy: -25.186 flat angles C4'-P-C4' energy: -28.791 flat angles P-C4'-P energy: -15.076 tors. eta vs tors. theta energy: -19.734 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -282.770001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.770001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.867479 (E_RNA) where: Base-Base interactions energy: -192.025 where: short stacking energy: -80.121 Base-Backbone interact. energy: -0.499 local terms energy: -90.343374 where: bonds (distance) C4'-P energy: -22.565 bonds (distance) P-C4' energy: -17.059 flat angles C4'-P-C4' energy: -23.392 flat angles P-C4'-P energy: -14.355 tors. eta vs tors. theta energy: -12.972 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: 9 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -488.150851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.150851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.150851 (E_RNA) where: Base-Base interactions energy: -334.374 where: short stacking energy: -151.504 Base-Backbone interact. energy: -0.006 local terms energy: -153.770442 where: bonds (distance) C4'-P energy: -30.894 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -32.351 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: -41.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -481.018921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.018921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.168991 (E_RNA) where: Base-Base interactions energy: -328.076 where: short stacking energy: -139.575 Base-Backbone interact. energy: -0.262 local terms energy: -152.831105 where: bonds (distance) C4'-P energy: -27.415 bonds (distance) P-C4' energy: -29.753 flat angles C4'-P-C4' energy: -29.339 flat angles P-C4'-P energy: -21.811 tors. eta vs tors. theta energy: -44.512 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: 8 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -478.672237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.672237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.714592 (E_RNA) where: Base-Base interactions energy: -327.667 where: short stacking energy: -149.322 Base-Backbone interact. energy: -0.588 local terms energy: -150.459995 where: bonds (distance) C4'-P energy: -25.823 bonds (distance) P-C4' energy: -27.987 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -20.765 tors. eta vs tors. theta energy: -44.329 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: 10 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -475.550115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.550115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.612648 (E_RNA) where: Base-Base interactions energy: -328.183 where: short stacking energy: -148.599 Base-Backbone interact. energy: -0.013 local terms energy: -147.416774 where: bonds (distance) C4'-P energy: -31.014 bonds (distance) P-C4' energy: -23.165 flat angles C4'-P-C4' energy: -30.486 flat angles P-C4'-P energy: -17.566 tors. eta vs tors. theta energy: -45.185 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: 5 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -470.859426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.859426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.910821 (E_RNA) where: Base-Base interactions energy: -318.703 where: short stacking energy: -150.103 Base-Backbone interact. energy: -0.009 local terms energy: -152.198634 where: bonds (distance) C4'-P energy: -27.541 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -25.601 tors. eta vs tors. theta energy: -43.386 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -428.519713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.519713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.538228 (E_RNA) where: Base-Base interactions energy: -289.724 where: short stacking energy: -137.328 Base-Backbone interact. energy: -0.225 local terms energy: -138.589209 where: bonds (distance) C4'-P energy: -23.960 bonds (distance) P-C4' energy: -26.044 flat angles C4'-P-C4' energy: -26.533 flat angles P-C4'-P energy: -22.880 tors. eta vs tors. theta energy: -39.172 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -441.094563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.094563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.094563 (E_RNA) where: Base-Base interactions energy: -293.143 where: short stacking energy: -139.822 Base-Backbone interact. energy: -0.412 local terms energy: -147.540148 where: bonds (distance) C4'-P energy: -29.623 bonds (distance) P-C4' energy: -20.492 flat angles C4'-P-C4' energy: -30.035 flat angles P-C4'-P energy: -23.280 tors. eta vs tors. theta energy: -44.110 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -280.106214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.106214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.348034 (E_RNA) where: Base-Base interactions energy: -192.594 where: short stacking energy: -91.039 Base-Backbone interact. energy: -0.827 local terms energy: -86.927648 where: bonds (distance) C4'-P energy: -19.484 bonds (distance) P-C4' energy: -16.346 flat angles C4'-P-C4' energy: -22.777 flat angles P-C4'-P energy: -10.960 tors. eta vs tors. theta energy: -17.361 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: 9, replica: 7 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -329.984920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.984920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.464882 (E_RNA) where: Base-Base interactions energy: -214.150 where: short stacking energy: -101.120 Base-Backbone interact. energy: -0.886 local terms energy: -115.429356 where: bonds (distance) C4'-P energy: -21.989 bonds (distance) P-C4' energy: -27.343 flat angles C4'-P-C4' energy: -23.401 flat angles P-C4'-P energy: -18.712 tors. eta vs tors. theta energy: -23.984 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -279.805330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.805330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.823722 (E_RNA) where: Base-Base interactions energy: -175.189 where: short stacking energy: -80.226 Base-Backbone interact. energy: -0.183 local terms energy: -104.451303 where: bonds (distance) C4'-P energy: -23.044 bonds (distance) P-C4' energy: -22.918 flat angles C4'-P-C4' energy: -24.795 flat angles P-C4'-P energy: -17.729 tors. eta vs tors. theta energy: -15.965 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: 2 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -484.849221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.849221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.907238 (E_RNA) where: Base-Base interactions energy: -331.001 where: short stacking energy: -151.169 Base-Backbone interact. energy: -0.001 local terms energy: -153.906165 where: bonds (distance) C4'-P energy: -26.372 bonds (distance) P-C4' energy: -25.515 flat angles C4'-P-C4' energy: -33.528 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -44.840 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -480.322071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.322071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.434264 (E_RNA) where: Base-Base interactions energy: -323.756 where: short stacking energy: -149.333 Base-Backbone interact. energy: -0.049 local terms energy: -156.628966 where: bonds (distance) C4'-P energy: -29.004 bonds (distance) P-C4' energy: -26.851 flat angles C4'-P-C4' energy: -29.839 flat angles P-C4'-P energy: -25.960 tors. eta vs tors. theta energy: -44.976 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: 10 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -473.284592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.284592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.296501 (E_RNA) where: Base-Base interactions energy: -321.174 where: short stacking energy: -142.364 Base-Backbone interact. energy: -0.647 local terms energy: -151.476394 where: bonds (distance) C4'-P energy: -27.326 bonds (distance) P-C4' energy: -22.977 flat angles C4'-P-C4' energy: -32.371 flat angles P-C4'-P energy: -22.277 tors. eta vs tors. theta energy: -46.526 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -451.671595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.671595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.794862 (E_RNA) where: Base-Base interactions energy: -310.094 where: short stacking energy: -139.480 Base-Backbone interact. energy: 1.294 local terms energy: -142.994712 where: bonds (distance) C4'-P energy: -27.430 bonds (distance) P-C4' energy: -26.418 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -18.914 tors. eta vs tors. theta energy: -39.573 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: 5 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -445.045481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.045481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.071445 (E_RNA) where: Base-Base interactions energy: -311.579 where: short stacking energy: -144.633 Base-Backbone interact. energy: -0.084 local terms energy: -133.408814 where: bonds (distance) C4'-P energy: -16.050 bonds (distance) P-C4' energy: -27.434 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -20.531 tors. eta vs tors. theta energy: -38.995 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: 1 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -412.862446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.862446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.082087 (E_RNA) where: Base-Base interactions energy: -280.298 where: short stacking energy: -121.257 Base-Backbone interact. energy: -0.174 local terms energy: -132.609794 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -22.802 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -17.035 tors. eta vs tors. theta energy: -36.295 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: 4 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -310.151783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.151783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.290061 (E_RNA) where: Base-Base interactions energy: -208.039 where: short stacking energy: -98.870 Base-Backbone interact. energy: -0.487 local terms energy: -101.763821 where: bonds (distance) C4'-P energy: -17.903 bonds (distance) P-C4' energy: -21.758 flat angles C4'-P-C4' energy: -22.141 flat angles P-C4'-P energy: -20.684 tors. eta vs tors. theta energy: -19.278 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: 6 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -366.669220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.669220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.715737 (E_RNA) where: Base-Base interactions energy: -254.836 where: short stacking energy: -118.971 Base-Backbone interact. energy: -0.265 local terms energy: -111.614542 where: bonds (distance) C4'-P energy: -21.078 bonds (distance) P-C4' energy: -25.933 flat angles C4'-P-C4' energy: -18.962 flat angles P-C4'-P energy: -15.669 tors. eta vs tors. theta energy: -29.972 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: 7 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -273.558257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.558257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.614079 (E_RNA) where: Base-Base interactions energy: -169.998 where: short stacking energy: -74.697 Base-Backbone interact. energy: -1.111 local terms energy: -102.504700 where: bonds (distance) C4'-P energy: -15.141 bonds (distance) P-C4' energy: -21.018 flat angles C4'-P-C4' energy: -29.917 flat angles P-C4'-P energy: -22.099 tors. eta vs tors. theta energy: -14.330 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: 3 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -300.051898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.051898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.052580 (E_RNA) where: Base-Base interactions energy: -195.361 where: short stacking energy: -91.444 Base-Backbone interact. energy: -0.964 local terms energy: -103.727692 where: bonds (distance) C4'-P energy: -22.571 bonds (distance) P-C4' energy: -22.758 flat angles C4'-P-C4' energy: -21.839 flat angles P-C4'-P energy: -19.900 tors. eta vs tors. theta energy: -16.659 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: 2 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -491.371018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.371018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.477677 (E_RNA) where: Base-Base interactions energy: -333.466 where: short stacking energy: -155.628 Base-Backbone interact. energy: -0.042 local terms energy: -157.968867 where: bonds (distance) C4'-P energy: -29.151 bonds (distance) P-C4' energy: -29.772 flat angles C4'-P-C4' energy: -32.088 flat angles P-C4'-P energy: -22.669 tors. eta vs tors. theta energy: -44.289 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -485.709536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.709536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.738242 (E_RNA) where: Base-Base interactions energy: -335.037 where: short stacking energy: -156.404 Base-Backbone interact. energy: 0.082 local terms energy: -150.783050 where: bonds (distance) C4'-P energy: -23.907 bonds (distance) P-C4' energy: -27.570 flat angles C4'-P-C4' energy: -29.770 flat angles P-C4'-P energy: -24.006 tors. eta vs tors. theta energy: -45.530 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: 389 Temperature: 1.000000 Total energy: -468.147797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.147797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.219680 (E_RNA) where: Base-Base interactions energy: -321.414 where: short stacking energy: -147.818 Base-Backbone interact. energy: -0.387 local terms energy: -146.419103 where: bonds (distance) C4'-P energy: -27.838 bonds (distance) P-C4' energy: -22.169 flat angles C4'-P-C4' energy: -31.295 flat angles P-C4'-P energy: -19.700 tors. eta vs tors. theta energy: -45.417 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: 389 Temperature: 1.050000 Total energy: -468.335093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.335093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.349908 (E_RNA) where: Base-Base interactions energy: -319.618 where: short stacking energy: -139.341 Base-Backbone interact. energy: 0.269 local terms energy: -149.000578 where: bonds (distance) C4'-P energy: -26.953 bonds (distance) P-C4' energy: -24.070 flat angles C4'-P-C4' energy: -28.431 flat angles P-C4'-P energy: -24.440 tors. eta vs tors. theta energy: -45.106 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: 389 Temperature: 1.100000 Total energy: -445.110311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.110311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.393030 (E_RNA) where: Base-Base interactions energy: -309.909 where: short stacking energy: -135.631 Base-Backbone interact. energy: -0.092 local terms energy: -135.391577 where: bonds (distance) C4'-P energy: -26.564 bonds (distance) P-C4' energy: -18.782 flat angles C4'-P-C4' energy: -31.091 flat angles P-C4'-P energy: -17.368 tors. eta vs tors. theta energy: -41.587 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -400.595601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.595601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.621715 (E_RNA) where: Base-Base interactions energy: -267.815 where: short stacking energy: -114.770 Base-Backbone interact. energy: -0.631 local terms energy: -132.176211 where: bonds (distance) C4'-P energy: -22.091 bonds (distance) P-C4' energy: -29.081 flat angles C4'-P-C4' energy: -27.210 flat angles P-C4'-P energy: -19.901 tors. eta vs tors. theta energy: -33.893 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: 389 Temperature: 1.200000 Total energy: -308.887052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.887052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.935185 (E_RNA) where: Base-Base interactions energy: -208.613 where: short stacking energy: -90.089 Base-Backbone interact. energy: -1.103 local terms energy: -99.218845 where: bonds (distance) C4'-P energy: -14.614 bonds (distance) P-C4' energy: -16.356 flat angles C4'-P-C4' energy: -29.449 flat angles P-C4'-P energy: -17.544 tors. eta vs tors. theta energy: -21.255 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: 7 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -289.232109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.232109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.247307 (E_RNA) where: Base-Base interactions energy: -186.979 where: short stacking energy: -88.570 Base-Backbone interact. energy: -0.615 local terms energy: -101.653855 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -16.763 flat angles C4'-P-C4' energy: -23.226 flat angles P-C4'-P energy: -20.819 tors. eta vs tors. theta energy: -16.836 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: 6 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -334.504047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.504047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.881917 (E_RNA) where: Base-Base interactions energy: -221.794 where: short stacking energy: -96.765 Base-Backbone interact. energy: -0.592 local terms energy: -112.495905 where: bonds (distance) C4'-P energy: -19.862 bonds (distance) P-C4' energy: -26.689 flat angles C4'-P-C4' energy: -24.965 flat angles P-C4'-P energy: -18.079 tors. eta vs tors. theta energy: -22.901 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -303.576613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.576613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.776104 (E_RNA) where: Base-Base interactions energy: -204.105 where: short stacking energy: -82.204 Base-Backbone interact. energy: -0.255 local terms energy: -99.415946 where: bonds (distance) C4'-P energy: -16.776 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -22.090 flat angles P-C4'-P energy: -18.076 tors. eta vs tors. theta energy: -18.544 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -487.483084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.483084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.483084 (E_RNA) where: Base-Base interactions energy: -334.318 where: short stacking energy: -155.614 Base-Backbone interact. energy: -1.094 local terms energy: -152.070958 where: bonds (distance) C4'-P energy: -20.655 bonds (distance) P-C4' energy: -29.829 flat angles C4'-P-C4' energy: -32.916 flat angles P-C4'-P energy: -24.069 tors. eta vs tors. theta energy: -44.602 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -479.958905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.958905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.983314 (E_RNA) where: Base-Base interactions energy: -326.309 where: short stacking energy: -143.200 Base-Backbone interact. energy: 0.863 local terms energy: -154.537197 where: bonds (distance) C4'-P energy: -27.622 bonds (distance) P-C4' energy: -29.519 flat angles C4'-P-C4' energy: -28.152 flat angles P-C4'-P energy: -22.712 tors. eta vs tors. theta energy: -46.532 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -466.609646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.609646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.724467 (E_RNA) where: Base-Base interactions energy: -323.228 where: short stacking energy: -141.968 Base-Backbone interact. energy: -1.440 local terms energy: -142.056083 where: bonds (distance) C4'-P energy: -26.734 bonds (distance) P-C4' energy: -21.645 flat angles C4'-P-C4' energy: -26.787 flat angles P-C4'-P energy: -24.376 tors. eta vs tors. theta energy: -42.514 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: 9 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -466.246356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.246356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.253969 (E_RNA) where: Base-Base interactions energy: -321.304 where: short stacking energy: -146.787 Base-Backbone interact. energy: -0.154 local terms energy: -144.795561 where: bonds (distance) C4'-P energy: -25.571 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -23.914 flat angles P-C4'-P energy: -25.492 tors. eta vs tors. theta energy: -44.003 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: 8 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -452.778063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.778063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.865031 (E_RNA) where: Base-Base interactions energy: -315.100 where: short stacking energy: -149.092 Base-Backbone interact. energy: -0.001 local terms energy: -137.763592 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -20.668 flat angles C4'-P-C4' energy: -29.666 flat angles P-C4'-P energy: -19.819 tors. eta vs tors. theta energy: -42.271 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -432.224763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.224763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.327475 (E_RNA) where: Base-Base interactions energy: -296.445 where: short stacking energy: -134.835 Base-Backbone interact. energy: -0.535 local terms energy: -135.347752 where: bonds (distance) C4'-P energy: -20.808 bonds (distance) P-C4' energy: -20.804 flat angles C4'-P-C4' energy: -27.895 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -43.982 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: 390 Temperature: 1.200000 Total energy: -308.739813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.739813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.822918 (E_RNA) where: Base-Base interactions energy: -200.049 where: short stacking energy: -96.606 Base-Backbone interact. energy: -0.895 local terms energy: -107.879114 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -18.019 flat angles C4'-P-C4' energy: -28.484 flat angles P-C4'-P energy: -20.591 tors. eta vs tors. theta energy: -17.113 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -285.719440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.719440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.719440 (E_RNA) where: Base-Base interactions energy: -201.842 where: short stacking energy: -83.369 Base-Backbone interact. energy: -0.380 local terms energy: -83.497502 where: bonds (distance) C4'-P energy: -10.116 bonds (distance) P-C4' energy: -29.435 flat angles C4'-P-C4' energy: -12.713 flat angles P-C4'-P energy: -19.489 tors. eta vs tors. theta energy: -11.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -286.802531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.802531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.806016 (E_RNA) where: Base-Base interactions energy: -186.923 where: short stacking energy: -81.393 Base-Backbone interact. energy: -1.371 local terms energy: -98.512365 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -15.829 flat angles C4'-P-C4' energy: -22.660 flat angles P-C4'-P energy: -20.665 tors. eta vs tors. theta energy: -15.119 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -307.447731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.447731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.447731 (E_RNA) where: Base-Base interactions energy: -198.710 where: short stacking energy: -80.667 Base-Backbone interact. energy: -1.096 local terms energy: -107.641206 where: bonds (distance) C4'-P energy: -21.808 bonds (distance) P-C4' energy: -25.356 flat angles C4'-P-C4' energy: -24.488 flat angles P-C4'-P energy: -16.484 tors. eta vs tors. theta energy: -19.504 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -491.347913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.347913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.379715 (E_RNA) where: Base-Base interactions energy: -340.221 where: short stacking energy: -153.607 Base-Backbone interact. energy: -0.134 local terms energy: -151.025095 where: bonds (distance) C4'-P energy: -29.077 bonds (distance) P-C4' energy: -26.668 flat angles C4'-P-C4' energy: -28.645 flat angles P-C4'-P energy: -23.215 tors. eta vs tors. theta energy: -43.421 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -467.106575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.106575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.142706 (E_RNA) where: Base-Base interactions energy: -319.568 where: short stacking energy: -143.023 Base-Backbone interact. energy: 0.417 local terms energy: -147.991682 where: bonds (distance) C4'-P energy: -29.772 bonds (distance) P-C4' energy: -33.190 flat angles C4'-P-C4' energy: -26.896 flat angles P-C4'-P energy: -17.221 tors. eta vs tors. theta energy: -40.912 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: 391 Temperature: 1.000000 Total energy: -468.337255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.337255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.403615 (E_RNA) where: Base-Base interactions energy: -330.603 where: short stacking energy: -145.992 Base-Backbone interact. energy: -0.101 local terms energy: -137.699546 where: bonds (distance) C4'-P energy: -22.019 bonds (distance) P-C4' energy: -31.061 flat angles C4'-P-C4' energy: -25.065 flat angles P-C4'-P energy: -21.508 tors. eta vs tors. theta energy: -38.047 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: 8 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -459.884519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.884519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.241764 (E_RNA) where: Base-Base interactions energy: -308.877 where: short stacking energy: -144.504 Base-Backbone interact. energy: 0.104 local terms energy: -151.468450 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -30.772 flat angles C4'-P-C4' energy: -33.210 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -40.925 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: 5, replica: 9 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -465.699510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.699510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.829605 (E_RNA) where: Base-Base interactions energy: -329.664 where: short stacking energy: -149.383 Base-Backbone interact. energy: -0.153 local terms energy: -136.013135 where: bonds (distance) C4'-P energy: -29.596 bonds (distance) P-C4' energy: -16.516 flat angles C4'-P-C4' energy: -24.075 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -45.603 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: 1 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -442.022625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.022625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.078332 (E_RNA) where: Base-Base interactions energy: -297.323 where: short stacking energy: -132.722 Base-Backbone interact. energy: -0.138 local terms energy: -144.617941 where: bonds (distance) C4'-P energy: -26.933 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -27.620 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -41.941 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -333.280577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.280577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.877971 (E_RNA) where: Base-Base interactions energy: -215.425 where: short stacking energy: -95.982 Base-Backbone interact. energy: -0.165 local terms energy: -118.288485 where: bonds (distance) C4'-P energy: -27.996 bonds (distance) P-C4' energy: -28.257 flat angles C4'-P-C4' energy: -22.727 flat angles P-C4'-P energy: -14.928 tors. eta vs tors. theta energy: -24.381 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -286.129374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.129374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.129374 (E_RNA) where: Base-Base interactions energy: -185.690 where: short stacking energy: -81.031 Base-Backbone interact. energy: -0.208 local terms energy: -100.231394 where: bonds (distance) C4'-P energy: -24.012 bonds (distance) P-C4' energy: -28.058 flat angles C4'-P-C4' energy: -21.107 flat angles P-C4'-P energy: -11.939 tors. eta vs tors. theta energy: -15.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -312.363102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.363102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.387533 (E_RNA) where: Base-Base interactions energy: -205.083 where: short stacking energy: -94.918 Base-Backbone interact. energy: 3.038 local terms energy: -110.343294 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -22.777 flat angles P-C4'-P energy: -14.565 tors. eta vs tors. theta energy: -19.225 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: 6 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -341.882980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.882980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.951923 (E_RNA) where: Base-Base interactions energy: -238.967 where: short stacking energy: -108.289 Base-Backbone interact. energy: -0.207 local terms energy: -102.777867 where: bonds (distance) C4'-P energy: -20.221 bonds (distance) P-C4' energy: -22.649 flat angles C4'-P-C4' energy: -19.606 flat angles P-C4'-P energy: -15.082 tors. eta vs tors. theta energy: -25.220 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -492.523561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.523561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.611733 (E_RNA) where: Base-Base interactions energy: -337.612 where: short stacking energy: -149.865 Base-Backbone interact. energy: -0.075 local terms energy: -154.923967 where: bonds (distance) C4'-P energy: -29.425 bonds (distance) P-C4' energy: -28.789 flat angles C4'-P-C4' energy: -32.260 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -43.238 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: 5 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -477.002893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.002893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.160422 (E_RNA) where: Base-Base interactions energy: -331.527 where: short stacking energy: -152.965 Base-Backbone interact. energy: -0.003 local terms energy: -145.630284 where: bonds (distance) C4'-P energy: -28.799 bonds (distance) P-C4' energy: -27.839 flat angles C4'-P-C4' energy: -27.754 flat angles P-C4'-P energy: -18.673 tors. eta vs tors. theta energy: -42.566 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: 8 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -467.501721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.501721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.699314 (E_RNA) where: Base-Base interactions energy: -325.707 where: short stacking energy: -152.828 Base-Backbone interact. energy: -0.540 local terms energy: -141.451930 where: bonds (distance) C4'-P energy: -22.026 bonds (distance) P-C4' energy: -29.974 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -12.174 tors. eta vs tors. theta energy: -45.901 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: 10 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -460.236423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.236423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.341440 (E_RNA) where: Base-Base interactions energy: -313.388 where: short stacking energy: -146.246 Base-Backbone interact. energy: -0.397 local terms energy: -146.556611 where: bonds (distance) C4'-P energy: -30.018 bonds (distance) P-C4' energy: -19.980 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -22.204 tors. eta vs tors. theta energy: -42.777 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: 392 Temperature: 1.100000 Total energy: -464.029300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.029300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.763125 (E_RNA) where: Base-Base interactions energy: -314.064 where: short stacking energy: -141.030 Base-Backbone interact. energy: -0.043 local terms energy: -150.655895 where: bonds (distance) C4'-P energy: -24.726 bonds (distance) P-C4' energy: -23.481 flat angles C4'-P-C4' energy: -33.117 flat angles P-C4'-P energy: -25.736 tors. eta vs tors. theta energy: -43.596 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -429.574020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.574020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.948256 (E_RNA) where: Base-Base interactions energy: -298.860 where: short stacking energy: -128.320 Base-Backbone interact. energy: -0.021 local terms energy: -131.067090 where: bonds (distance) C4'-P energy: -21.658 bonds (distance) P-C4' energy: -28.809 flat angles C4'-P-C4' energy: -25.331 flat angles P-C4'-P energy: -17.572 tors. eta vs tors. theta energy: -37.698 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: 7, replica: 3 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -320.744140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.744140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.809587 (E_RNA) where: Base-Base interactions energy: -208.800 where: short stacking energy: -91.989 Base-Backbone interact. energy: -1.052 local terms energy: -110.957624 where: bonds (distance) C4'-P energy: -25.292 bonds (distance) P-C4' energy: -25.437 flat angles C4'-P-C4' energy: -20.778 flat angles P-C4'-P energy: -16.965 tors. eta vs tors. theta energy: -22.485 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -318.093292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.093292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.127173 (E_RNA) where: Base-Base interactions energy: -211.100 where: short stacking energy: -92.234 Base-Backbone interact. energy: -0.046 local terms energy: -106.981902 where: bonds (distance) C4'-P energy: -20.436 bonds (distance) P-C4' energy: -26.979 flat angles C4'-P-C4' energy: -24.182 flat angles P-C4'-P energy: -18.569 tors. eta vs tors. theta energy: -16.816 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: 392 Temperature: 1.300000 Total energy: -383.911897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.911897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.913895 (E_RNA) where: Base-Base interactions energy: -252.003 where: short stacking energy: -118.178 Base-Backbone interact. energy: -0.460 local terms energy: -131.451510 where: bonds (distance) C4'-P energy: -25.798 bonds (distance) P-C4' energy: -30.117 flat angles C4'-P-C4' energy: -24.591 flat angles P-C4'-P energy: -18.784 tors. eta vs tors. theta energy: -32.162 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: 7 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -311.603228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.603228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.670284 (E_RNA) where: Base-Base interactions energy: -216.474 where: short stacking energy: -96.048 Base-Backbone interact. energy: -0.573 local terms energy: -94.622798 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -13.773 flat angles C4'-P-C4' energy: -26.844 flat angles P-C4'-P energy: -17.933 tors. eta vs tors. theta energy: -13.295 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: 2 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -493.567620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.567620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.627460 (E_RNA) where: Base-Base interactions energy: -334.056 where: short stacking energy: -156.144 Base-Backbone interact. energy: -0.002 local terms energy: -159.569629 where: bonds (distance) C4'-P energy: -27.351 bonds (distance) P-C4' energy: -28.434 flat angles C4'-P-C4' energy: -33.184 flat angles P-C4'-P energy: -24.718 tors. eta vs tors. theta energy: -45.882 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: 2, replica: 5 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -491.074544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.074544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.255737 (E_RNA) where: Base-Base interactions energy: -333.652 where: short stacking energy: -151.217 Base-Backbone interact. energy: 1.189 local terms energy: -158.792242 where: bonds (distance) C4'-P energy: -29.106 bonds (distance) P-C4' energy: -30.907 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -46.152 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: 8 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -466.086327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.086327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.091231 (E_RNA) where: Base-Base interactions energy: -318.950 where: short stacking energy: -144.481 Base-Backbone interact. energy: -0.000 local terms energy: -147.140783 where: bonds (distance) C4'-P energy: -23.373 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -29.271 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -47.095 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: 10 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -468.532143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.532143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.725282 (E_RNA) where: Base-Base interactions energy: -319.995 where: short stacking energy: -140.861 Base-Backbone interact. energy: -0.006 local terms energy: -148.724322 where: bonds (distance) C4'-P energy: -27.218 bonds (distance) P-C4' energy: -26.986 flat angles C4'-P-C4' energy: -29.916 flat angles P-C4'-P energy: -21.159 tors. eta vs tors. theta energy: -43.445 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: 9 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -448.967650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.967650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.079534 (E_RNA) where: Base-Base interactions energy: -316.300 where: short stacking energy: -139.662 Base-Backbone interact. energy: -0.071 local terms energy: -132.709009 where: bonds (distance) C4'-P energy: -25.480 bonds (distance) P-C4' energy: -17.667 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -20.105 tors. eta vs tors. theta energy: -39.606 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: 393 Temperature: 1.150000 Total energy: -407.083995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.083995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.285255 (E_RNA) where: Base-Base interactions energy: -280.841 where: short stacking energy: -134.372 Base-Backbone interact. energy: -0.087 local terms energy: -126.357902 where: bonds (distance) C4'-P energy: -17.531 bonds (distance) P-C4' energy: -19.942 flat angles C4'-P-C4' energy: -28.633 flat angles P-C4'-P energy: -21.365 tors. eta vs tors. theta energy: -38.887 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: 3 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -322.564010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.564010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.683903 (E_RNA) where: Base-Base interactions energy: -219.618 where: short stacking energy: -91.655 Base-Backbone interact. energy: 2.897 local terms energy: -105.962843 where: bonds (distance) C4'-P energy: -28.975 bonds (distance) P-C4' energy: -20.775 flat angles C4'-P-C4' energy: -17.317 flat angles P-C4'-P energy: -16.792 tors. eta vs tors. theta energy: -22.104 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -388.652019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.652019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.952543 (E_RNA) where: Base-Base interactions energy: -262.910 where: short stacking energy: -123.251 Base-Backbone interact. energy: -0.902 local terms energy: -125.139889 where: bonds (distance) C4'-P energy: -26.249 bonds (distance) P-C4' energy: -22.724 flat angles C4'-P-C4' energy: -24.345 flat angles P-C4'-P energy: -17.835 tors. eta vs tors. theta energy: -33.986 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -284.291889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.291889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.346706 (E_RNA) where: Base-Base interactions energy: -186.036 where: short stacking energy: -85.104 Base-Backbone interact. energy: -1.282 local terms energy: -97.029139 where: bonds (distance) C4'-P energy: -24.428 bonds (distance) P-C4' energy: -13.719 flat angles C4'-P-C4' energy: -24.701 flat angles P-C4'-P energy: -17.905 tors. eta vs tors. theta energy: -16.276 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: 7 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -302.450175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.450175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.564418 (E_RNA) where: Base-Base interactions energy: -195.101 where: short stacking energy: -88.539 Base-Backbone interact. energy: -0.204 local terms energy: -107.259034 where: bonds (distance) C4'-P energy: -18.205 bonds (distance) P-C4' energy: -27.620 flat angles C4'-P-C4' energy: -25.578 flat angles P-C4'-P energy: -15.208 tors. eta vs tors. theta energy: -20.648 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: 2 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -486.236045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.236045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.306738 (E_RNA) where: Base-Base interactions energy: -328.766 where: short stacking energy: -145.265 Base-Backbone interact. energy: -0.247 local terms energy: -157.293064 where: bonds (distance) C4'-P energy: -21.950 bonds (distance) P-C4' energy: -32.564 flat angles C4'-P-C4' energy: -34.551 flat angles P-C4'-P energy: -26.057 tors. eta vs tors. theta energy: -42.171 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: 394 Temperature: 0.950000 Total energy: -474.943185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.943185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.975937 (E_RNA) where: Base-Base interactions energy: -319.641 where: short stacking energy: -139.940 Base-Backbone interact. energy: -0.092 local terms energy: -155.242989 where: bonds (distance) C4'-P energy: -23.965 bonds (distance) P-C4' energy: -31.984 flat angles C4'-P-C4' energy: -30.943 flat angles P-C4'-P energy: -22.295 tors. eta vs tors. theta energy: -46.056 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: 394 Temperature: 1.000000 Total energy: -465.937959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.937959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.036552 (E_RNA) where: Base-Base interactions energy: -328.672 where: short stacking energy: -155.278 Base-Backbone interact. energy: -1.151 local terms energy: -136.213994 where: bonds (distance) C4'-P energy: -19.556 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -27.170 flat angles P-C4'-P energy: -19.279 tors. eta vs tors. theta energy: -44.603 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: 8 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -461.939730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.939730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.976406 (E_RNA) where: Base-Base interactions energy: -315.565 where: short stacking energy: -138.061 Base-Backbone interact. energy: -0.011 local terms energy: -146.399919 where: bonds (distance) C4'-P energy: -26.093 bonds (distance) P-C4' energy: -29.149 flat angles C4'-P-C4' energy: -23.886 flat angles P-C4'-P energy: -21.555 tors. eta vs tors. theta energy: -45.718 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: 9 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -463.016806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.016806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.192943 (E_RNA) where: Base-Base interactions energy: -320.825 where: short stacking energy: -145.833 Base-Backbone interact. energy: -0.248 local terms energy: -142.120489 where: bonds (distance) C4'-P energy: -26.204 bonds (distance) P-C4' energy: -26.479 flat angles C4'-P-C4' energy: -24.984 flat angles P-C4'-P energy: -18.935 tors. eta vs tors. theta energy: -45.518 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: 394 Temperature: 1.150000 Total energy: -395.190441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.190441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.242024 (E_RNA) where: Base-Base interactions energy: -267.907 where: short stacking energy: -124.341 Base-Backbone interact. energy: -0.703 local terms energy: -126.632336 where: bonds (distance) C4'-P energy: -22.903 bonds (distance) P-C4' energy: -21.606 flat angles C4'-P-C4' energy: -28.800 flat angles P-C4'-P energy: -16.317 tors. eta vs tors. theta energy: -37.006 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: 6 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -390.814020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.814020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.951201 (E_RNA) where: Base-Base interactions energy: -263.227 where: short stacking energy: -119.639 Base-Backbone interact. energy: -0.721 local terms energy: -127.003687 where: bonds (distance) C4'-P energy: -27.610 bonds (distance) P-C4' energy: -26.172 flat angles C4'-P-C4' energy: -25.138 flat angles P-C4'-P energy: -16.117 tors. eta vs tors. theta energy: -31.966 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: 3 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -320.274396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.274396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.288361 (E_RNA) where: Base-Base interactions energy: -208.128 where: short stacking energy: -96.288 Base-Backbone interact. energy: -0.053 local terms energy: -112.107354 where: bonds (distance) C4'-P energy: -25.608 bonds (distance) P-C4' energy: -29.981 flat angles C4'-P-C4' energy: -27.343 flat angles P-C4'-P energy: -4.473 tors. eta vs tors. theta energy: -24.702 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -305.066796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.066796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.153104 (E_RNA) where: Base-Base interactions energy: -202.526 where: short stacking energy: -84.571 Base-Backbone interact. energy: -0.498 local terms energy: -102.129167 where: bonds (distance) C4'-P energy: -19.943 bonds (distance) P-C4' energy: -21.865 flat angles C4'-P-C4' energy: -28.303 flat angles P-C4'-P energy: -15.761 tors. eta vs tors. theta energy: -16.258 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: 4 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -286.474018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.474018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.494844 (E_RNA) where: Base-Base interactions energy: -196.391 where: short stacking energy: -91.686 Base-Backbone interact. energy: -0.570 local terms energy: -89.533948 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -16.728 flat angles C4'-P-C4' energy: -24.301 flat angles P-C4'-P energy: -13.277 tors. eta vs tors. theta energy: -10.089 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: 2 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -490.468718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.468718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.472171 (E_RNA) where: Base-Base interactions energy: -334.734 where: short stacking energy: -156.388 Base-Backbone interact. energy: -0.293 local terms energy: -155.445052 where: bonds (distance) C4'-P energy: -32.498 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -28.520 flat angles P-C4'-P energy: -23.098 tors. eta vs tors. theta energy: -46.373 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -481.128238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.128238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.152319 (E_RNA) where: Base-Base interactions energy: -328.435 where: short stacking energy: -142.380 Base-Backbone interact. energy: -0.001 local terms energy: -152.716296 where: bonds (distance) C4'-P energy: -27.859 bonds (distance) P-C4' energy: -30.921 flat angles C4'-P-C4' energy: -28.969 flat angles P-C4'-P energy: -21.490 tors. eta vs tors. theta energy: -43.478 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -475.173505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.173505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.183839 (E_RNA) where: Base-Base interactions energy: -324.025 where: short stacking energy: -149.029 Base-Backbone interact. energy: -0.069 local terms energy: -151.089578 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -28.572 flat angles C4'-P-C4' energy: -31.911 flat angles P-C4'-P energy: -20.011 tors. eta vs tors. theta energy: -46.385 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: 8 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -451.637095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.637095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.921603 (E_RNA) where: Base-Base interactions energy: -309.991 where: short stacking energy: -136.934 Base-Backbone interact. energy: -0.444 local terms energy: -141.486390 where: bonds (distance) C4'-P energy: -24.928 bonds (distance) P-C4' energy: -28.565 flat angles C4'-P-C4' energy: -27.589 flat angles P-C4'-P energy: -19.967 tors. eta vs tors. theta energy: -40.437 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -463.977415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.977415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.226653 (E_RNA) where: Base-Base interactions energy: -314.303 where: short stacking energy: -151.278 Base-Backbone interact. energy: -0.008 local terms energy: -149.915746 where: bonds (distance) C4'-P energy: -26.494 bonds (distance) P-C4' energy: -28.970 flat angles C4'-P-C4' energy: -27.345 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: -43.582 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -417.715093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.715093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.873373 (E_RNA) where: Base-Base interactions energy: -288.913 where: short stacking energy: -137.549 Base-Backbone interact. energy: -0.210 local terms energy: -128.750314 where: bonds (distance) C4'-P energy: -18.384 bonds (distance) P-C4' energy: -26.561 flat angles C4'-P-C4' energy: -27.278 flat angles P-C4'-P energy: -15.872 tors. eta vs tors. theta energy: -40.655 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: 1 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -360.121789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.121789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.478260 (E_RNA) where: Base-Base interactions energy: -250.970 where: short stacking energy: -109.327 Base-Backbone interact. energy: -0.633 local terms energy: -108.875497 where: bonds (distance) C4'-P energy: -18.532 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -21.402 flat angles P-C4'-P energy: -17.198 tors. eta vs tors. theta energy: -27.024 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -311.000488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.000488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.091496 (E_RNA) where: Base-Base interactions energy: -211.334 where: short stacking energy: -99.845 Base-Backbone interact. energy: -0.795 local terms energy: -98.963164 where: bonds (distance) C4'-P energy: -20.942 bonds (distance) P-C4' energy: -20.837 flat angles C4'-P-C4' energy: -21.597 flat angles P-C4'-P energy: -12.506 tors. eta vs tors. theta energy: -23.081 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -330.724586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.724586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.961389 (E_RNA) where: Base-Base interactions energy: -222.552 where: short stacking energy: -106.133 Base-Backbone interact. energy: -0.413 local terms energy: -107.996879 where: bonds (distance) C4'-P energy: -18.882 bonds (distance) P-C4' energy: -22.998 flat angles C4'-P-C4' energy: -18.397 flat angles P-C4'-P energy: -19.004 tors. eta vs tors. theta energy: -28.716 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: 10, replica: 4 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -267.176645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.176645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.228178 (E_RNA) where: Base-Base interactions energy: -188.933 where: short stacking energy: -78.487 Base-Backbone interact. energy: 3.614 local terms energy: -81.908569 where: bonds (distance) C4'-P energy: -21.286 bonds (distance) P-C4' energy: -19.663 flat angles C4'-P-C4' energy: -25.459 flat angles P-C4'-P energy: -3.544 tors. eta vs tors. theta energy: -11.956 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: 2 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -494.911583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.911583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.992424 (E_RNA) where: Base-Base interactions energy: -341.048 where: short stacking energy: -152.274 Base-Backbone interact. energy: -0.087 local terms energy: -153.857458 where: bonds (distance) C4'-P energy: -29.251 bonds (distance) P-C4' energy: -24.389 flat angles C4'-P-C4' energy: -30.230 flat angles P-C4'-P energy: -24.465 tors. eta vs tors. theta energy: -45.522 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -478.001464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.001464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.285787 (E_RNA) where: Base-Base interactions energy: -326.860 where: short stacking energy: -141.066 Base-Backbone interact. energy: -0.046 local terms energy: -151.379986 where: bonds (distance) C4'-P energy: -29.235 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -31.520 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -42.717 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: 3, replica: 5 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -480.503684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.503684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.508777 (E_RNA) where: Base-Base interactions energy: -331.646 where: short stacking energy: -146.765 Base-Backbone interact. energy: -0.011 local terms energy: -148.852524 where: bonds (distance) C4'-P energy: -24.858 bonds (distance) P-C4' energy: -23.883 flat angles C4'-P-C4' energy: -32.366 flat angles P-C4'-P energy: -22.946 tors. eta vs tors. theta energy: -44.799 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: 8 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -466.257587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.257587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.493800 (E_RNA) where: Base-Base interactions energy: -315.895 where: short stacking energy: -145.375 Base-Backbone interact. energy: -0.811 local terms energy: -149.786994 where: bonds (distance) C4'-P energy: -28.770 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -27.531 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -45.879 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: 5, replica: 9 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -459.734728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.734728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.872410 (E_RNA) where: Base-Base interactions energy: -318.090 where: short stacking energy: -141.015 Base-Backbone interact. energy: -0.007 local terms energy: -141.774975 where: bonds (distance) C4'-P energy: -25.037 bonds (distance) P-C4' energy: -25.127 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -18.832 tors. eta vs tors. theta energy: -43.015 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -400.967820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.967820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.196111 (E_RNA) where: Base-Base interactions energy: -272.426 where: short stacking energy: -120.069 Base-Backbone interact. energy: -0.409 local terms energy: -128.360496 where: bonds (distance) C4'-P energy: -22.826 bonds (distance) P-C4' energy: -28.854 flat angles C4'-P-C4' energy: -27.204 flat angles P-C4'-P energy: -15.837 tors. eta vs tors. theta energy: -33.640 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: 7, replica: 7 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -331.138964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.138964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.289244 (E_RNA) where: Base-Base interactions energy: -220.342 where: short stacking energy: -111.748 Base-Backbone interact. energy: -0.032 local terms energy: -110.915628 where: bonds (distance) C4'-P energy: -15.374 bonds (distance) P-C4' energy: -27.159 flat angles C4'-P-C4' energy: -30.315 flat angles P-C4'-P energy: -14.748 tors. eta vs tors. theta energy: -23.319 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: 396 Temperature: 1.250000 Total energy: -300.387111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.387111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.452424 (E_RNA) where: Base-Base interactions energy: -199.408 where: short stacking energy: -87.167 Base-Backbone interact. energy: 0.618 local terms energy: -101.662381 where: bonds (distance) C4'-P energy: -17.696 bonds (distance) P-C4' energy: -31.403 flat angles C4'-P-C4' energy: -22.548 flat angles P-C4'-P energy: -13.988 tors. eta vs tors. theta energy: -16.027 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: 3 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -324.881770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.881770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.897015 (E_RNA) where: Base-Base interactions energy: -213.365 where: short stacking energy: -98.540 Base-Backbone interact. energy: -0.192 local terms energy: -111.339898 where: bonds (distance) C4'-P energy: -16.542 bonds (distance) P-C4' energy: -25.592 flat angles C4'-P-C4' energy: -28.186 flat angles P-C4'-P energy: -14.241 tors. eta vs tors. theta energy: -26.778 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -303.154312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.154312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.323486 (E_RNA) where: Base-Base interactions energy: -206.458 where: short stacking energy: -83.755 Base-Backbone interact. energy: 4.397 local terms energy: -101.262124 where: bonds (distance) C4'-P energy: -19.803 bonds (distance) P-C4' energy: -22.823 flat angles C4'-P-C4' energy: -22.867 flat angles P-C4'-P energy: -14.889 tors. eta vs tors. theta energy: -20.881 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: 397 Temperature: 0.900000 Total energy: -491.441286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.441286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.586329 (E_RNA) where: Base-Base interactions energy: -339.305 where: short stacking energy: -157.727 Base-Backbone interact. energy: -0.167 local terms energy: -152.114193 where: bonds (distance) C4'-P energy: -26.506 bonds (distance) P-C4' energy: -24.203 flat angles C4'-P-C4' energy: -34.557 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -43.361 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -481.638302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.638302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.703458 (E_RNA) where: Base-Base interactions energy: -331.043 where: short stacking energy: -150.238 Base-Backbone interact. energy: -0.007 local terms energy: -150.653870 where: bonds (distance) C4'-P energy: -25.777 bonds (distance) P-C4' energy: -29.989 flat angles C4'-P-C4' energy: -30.880 flat angles P-C4'-P energy: -20.322 tors. eta vs tors. theta energy: -43.686 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: 397 Temperature: 1.000000 Total energy: -471.449711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.449711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.628858 (E_RNA) where: Base-Base interactions energy: -321.552 where: short stacking energy: -145.759 Base-Backbone interact. energy: -0.002 local terms energy: -150.075195 where: bonds (distance) C4'-P energy: -27.633 bonds (distance) P-C4' energy: -26.593 flat angles C4'-P-C4' energy: -32.088 flat angles P-C4'-P energy: -18.722 tors. eta vs tors. theta energy: -45.039 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: 9 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -451.585612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.585612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.634111 (E_RNA) where: Base-Base interactions energy: -301.474 where: short stacking energy: -147.503 Base-Backbone interact. energy: -0.987 local terms energy: -149.172636 where: bonds (distance) C4'-P energy: -23.678 bonds (distance) P-C4' energy: -24.679 flat angles C4'-P-C4' energy: -29.598 flat angles P-C4'-P energy: -25.677 tors. eta vs tors. theta energy: -45.541 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: 397 Temperature: 1.100000 Total energy: -445.861751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.861751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.997491 (E_RNA) where: Base-Base interactions energy: -299.627 where: short stacking energy: -135.259 Base-Backbone interact. energy: -0.219 local terms energy: -146.151275 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -26.904 flat angles C4'-P-C4' energy: -29.321 flat angles P-C4'-P energy: -18.941 tors. eta vs tors. theta energy: -44.543 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: 6 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -407.590387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.590387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.599798 (E_RNA) where: Base-Base interactions energy: -288.419 where: short stacking energy: -131.730 Base-Backbone interact. energy: -0.260 local terms energy: -118.920894 where: bonds (distance) C4'-P energy: -23.487 bonds (distance) P-C4' energy: -20.483 flat angles C4'-P-C4' energy: -27.766 flat angles P-C4'-P energy: -16.993 tors. eta vs tors. theta energy: -30.192 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: 397 Temperature: 1.200000 Total energy: -348.322130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.322130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.747254 (E_RNA) where: Base-Base interactions energy: -222.611 where: short stacking energy: -104.963 Base-Backbone interact. energy: -0.081 local terms energy: -126.055090 where: bonds (distance) C4'-P energy: -26.468 bonds (distance) P-C4' energy: -24.917 flat angles C4'-P-C4' energy: -27.232 flat angles P-C4'-P energy: -18.824 tors. eta vs tors. theta energy: -28.616 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -372.341846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.341846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.341846 (E_RNA) where: Base-Base interactions energy: -251.587 where: short stacking energy: -112.874 Base-Backbone interact. energy: -0.029 local terms energy: -120.726076 where: bonds (distance) C4'-P energy: -27.893 bonds (distance) P-C4' energy: -18.705 flat angles C4'-P-C4' energy: -28.697 flat angles P-C4'-P energy: -14.755 tors. eta vs tors. theta energy: -30.676 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: 9, replica: 1 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -298.319846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.319846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.926180 (E_RNA) where: Base-Base interactions energy: -181.184 where: short stacking energy: -80.415 Base-Backbone interact. energy: -0.148 local terms energy: -117.594552 where: bonds (distance) C4'-P energy: -23.654 bonds (distance) P-C4' energy: -24.396 flat angles C4'-P-C4' energy: -29.086 flat angles P-C4'-P energy: -20.122 tors. eta vs tors. theta energy: -20.337 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -308.124651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.124651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.186102 (E_RNA) where: Base-Base interactions energy: -191.603 where: short stacking energy: -88.114 Base-Backbone interact. energy: -0.179 local terms energy: -116.403381 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -25.526 flat angles C4'-P-C4' energy: -24.017 flat angles P-C4'-P energy: -16.217 tors. eta vs tors. theta energy: -24.992 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: 2 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -490.903653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.903653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.931447 (E_RNA) where: Base-Base interactions energy: -326.719 where: short stacking energy: -144.948 Base-Backbone interact. energy: -0.081 local terms energy: -164.131162 where: bonds (distance) C4'-P energy: -31.102 bonds (distance) P-C4' energy: -31.788 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -24.852 tors. eta vs tors. theta energy: -45.373 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: 10 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -484.833960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.833960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.995303 (E_RNA) where: Base-Base interactions energy: -330.893 where: short stacking energy: -154.227 Base-Backbone interact. energy: -0.016 local terms energy: -154.085805 where: bonds (distance) C4'-P energy: -27.893 bonds (distance) P-C4' energy: -27.525 flat angles C4'-P-C4' energy: -27.410 flat angles P-C4'-P energy: -22.674 tors. eta vs tors. theta energy: -48.584 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: 5 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -486.137218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.137218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.170407 (E_RNA) where: Base-Base interactions energy: -339.414 where: short stacking energy: -151.488 Base-Backbone interact. energy: -0.008 local terms energy: -146.749072 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -21.602 tors. eta vs tors. theta energy: -45.781 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: 398 Temperature: 1.050000 Total energy: -461.842382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.842382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.875220 (E_RNA) where: Base-Base interactions energy: -319.219 where: short stacking energy: -151.842 Base-Backbone interact. energy: -0.659 local terms energy: -141.997380 where: bonds (distance) C4'-P energy: -17.700 bonds (distance) P-C4' energy: -24.466 flat angles C4'-P-C4' energy: -31.383 flat angles P-C4'-P energy: -23.547 tors. eta vs tors. theta energy: -44.901 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -436.570441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.570441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.598818 (E_RNA) where: Base-Base interactions energy: -307.928 where: short stacking energy: -130.893 Base-Backbone interact. energy: -0.315 local terms energy: -128.355586 where: bonds (distance) C4'-P energy: -21.667 bonds (distance) P-C4' energy: -25.940 flat angles C4'-P-C4' energy: -21.230 flat angles P-C4'-P energy: -18.968 tors. eta vs tors. theta energy: -40.551 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: 6 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -418.629230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.629230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.800731 (E_RNA) where: Base-Base interactions energy: -290.846 where: short stacking energy: -133.773 Base-Backbone interact. energy: 0.956 local terms energy: -128.911107 where: bonds (distance) C4'-P energy: -23.993 bonds (distance) P-C4' energy: -22.925 flat angles C4'-P-C4' energy: -21.518 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: -39.951 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -353.752019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.752019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.846023 (E_RNA) where: Base-Base interactions energy: -224.000 where: short stacking energy: -101.628 Base-Backbone interact. energy: -0.666 local terms energy: -129.179922 where: bonds (distance) C4'-P energy: -29.296 bonds (distance) P-C4' energy: -27.111 flat angles C4'-P-C4' energy: -24.714 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -25.339 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -319.858161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.858161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.874956 (E_RNA) where: Base-Base interactions energy: -213.548 where: short stacking energy: -104.095 Base-Backbone interact. energy: 0.504 local terms energy: -106.830930 where: bonds (distance) C4'-P energy: -22.756 bonds (distance) P-C4' energy: -23.167 flat angles C4'-P-C4' energy: -19.925 flat angles P-C4'-P energy: -12.937 tors. eta vs tors. theta energy: -28.046 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -302.904922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.904922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.935855 (E_RNA) where: Base-Base interactions energy: -196.575 where: short stacking energy: -98.268 Base-Backbone interact. energy: 0.014 local terms energy: -106.375227 where: bonds (distance) C4'-P energy: -19.763 bonds (distance) P-C4' energy: -26.027 flat angles C4'-P-C4' energy: -24.019 flat angles P-C4'-P energy: -12.013 tors. eta vs tors. theta energy: -24.553 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -280.433033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.433033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.587208 (E_RNA) where: Base-Base interactions energy: -180.780 where: short stacking energy: -83.656 Base-Backbone interact. energy: -0.022 local terms energy: -99.785396 where: bonds (distance) C4'-P energy: -15.225 bonds (distance) P-C4' energy: -27.147 flat angles C4'-P-C4' energy: -22.067 flat angles P-C4'-P energy: -14.598 tors. eta vs tors. theta energy: -20.748 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: 2 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -489.786534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.786534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.796671 (E_RNA) where: Base-Base interactions energy: -335.915 where: short stacking energy: -151.661 Base-Backbone interact. energy: -0.070 local terms energy: -153.810963 where: bonds (distance) C4'-P energy: -25.942 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -35.015 flat angles P-C4'-P energy: -25.000 tors. eta vs tors. theta energy: -39.631 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -482.436064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.436064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.588848 (E_RNA) where: Base-Base interactions energy: -332.236 where: short stacking energy: -155.665 Base-Backbone interact. energy: -0.100 local terms energy: -150.252669 where: bonds (distance) C4'-P energy: -23.206 bonds (distance) P-C4' energy: -31.117 flat angles C4'-P-C4' energy: -28.641 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -46.039 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: 10 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -469.698435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.698435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.702277 (E_RNA) where: Base-Base interactions energy: -333.964 where: short stacking energy: -156.507 Base-Backbone interact. energy: -0.134 local terms energy: -135.604564 where: bonds (distance) C4'-P energy: -20.366 bonds (distance) P-C4' energy: -24.910 flat angles C4'-P-C4' energy: -28.252 flat angles P-C4'-P energy: -17.585 tors. eta vs tors. theta energy: -44.492 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: 9 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -460.631116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.631116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.727444 (E_RNA) where: Base-Base interactions energy: -318.655 where: short stacking energy: -140.498 Base-Backbone interact. energy: -0.276 local terms energy: -141.797010 where: bonds (distance) C4'-P energy: -27.963 bonds (distance) P-C4' energy: -25.156 flat angles C4'-P-C4' energy: -24.817 flat angles P-C4'-P energy: -20.875 tors. eta vs tors. theta energy: -42.986 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: 8 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -450.999981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.999981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.260632 (E_RNA) where: Base-Base interactions energy: -304.433 where: short stacking energy: -146.916 Base-Backbone interact. energy: -0.554 local terms energy: -146.272887 where: bonds (distance) C4'-P energy: -27.943 bonds (distance) P-C4' energy: -26.503 flat angles C4'-P-C4' energy: -24.037 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: -44.874 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -447.220517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.220517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.228286 (E_RNA) where: Base-Base interactions energy: -306.747 where: short stacking energy: -143.550 Base-Backbone interact. energy: -0.439 local terms energy: -140.041932 where: bonds (distance) C4'-P energy: -27.620 bonds (distance) P-C4' energy: -20.516 flat angles C4'-P-C4' energy: -30.033 flat angles P-C4'-P energy: -18.708 tors. eta vs tors. theta energy: -43.164 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: 3 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -373.795909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.795909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.803831 (E_RNA) where: Base-Base interactions energy: -256.507 where: short stacking energy: -113.646 Base-Backbone interact. energy: -0.613 local terms energy: -116.684218 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -26.622 flat angles C4'-P-C4' energy: -22.041 flat angles P-C4'-P energy: -17.560 tors. eta vs tors. theta energy: -29.865 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -333.080303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.080303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.084624 (E_RNA) where: Base-Base interactions energy: -211.285 where: short stacking energy: -98.730 Base-Backbone interact. energy: -0.945 local terms energy: -120.855178 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -24.619 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: -25.555 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: 399 Temperature: 1.300000 Total energy: -294.256523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.256523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.479524 (E_RNA) where: Base-Base interactions energy: -193.268 where: short stacking energy: -85.264 Base-Backbone interact. energy: -0.694 local terms energy: -100.517373 where: bonds (distance) C4'-P energy: -18.281 bonds (distance) P-C4' energy: -28.930 flat angles C4'-P-C4' energy: -24.993 flat angles P-C4'-P energy: -11.614 tors. eta vs tors. theta energy: -16.700 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -306.872197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.872197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.048573 (E_RNA) where: Base-Base interactions energy: -209.730 where: short stacking energy: -92.497 Base-Backbone interact. energy: -0.838 local terms energy: -96.480708 where: bonds (distance) C4'-P energy: -15.926 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -22.390 flat angles P-C4'-P energy: -15.014 tors. eta vs tors. theta energy: -18.429 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: 5 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -484.171993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.171993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.198585 (E_RNA) where: Base-Base interactions energy: -331.259 where: short stacking energy: -157.746 Base-Backbone interact. energy: -0.002 local terms energy: -152.937508 where: bonds (distance) C4'-P energy: -26.556 bonds (distance) P-C4' energy: -26.134 flat angles C4'-P-C4' energy: -30.731 flat angles P-C4'-P energy: -23.671 tors. eta vs tors. theta energy: -45.846 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: 2 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -480.925355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.925355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.985528 (E_RNA) where: Base-Base interactions energy: -330.858 where: short stacking energy: -148.392 Base-Backbone interact. energy: -0.014 local terms energy: -150.113845 where: bonds (distance) C4'-P energy: -24.332 bonds (distance) P-C4' energy: -26.869 flat angles C4'-P-C4' energy: -30.972 flat angles P-C4'-P energy: -21.413 tors. eta vs tors. theta energy: -46.528 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: 9 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -476.511257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.511257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.666829 (E_RNA) where: Base-Base interactions energy: -319.661 where: short stacking energy: -146.848 Base-Backbone interact. energy: -0.322 local terms energy: -156.684258 where: bonds (distance) C4'-P energy: -30.030 bonds (distance) P-C4' energy: -32.033 flat angles C4'-P-C4' energy: -30.912 flat angles P-C4'-P energy: -20.063 tors. eta vs tors. theta energy: -43.646 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -456.870401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.870401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.011440 (E_RNA) where: Base-Base interactions energy: -314.626 where: short stacking energy: -146.666 Base-Backbone interact. energy: -0.160 local terms energy: -142.225152 where: bonds (distance) C4'-P energy: -25.028 bonds (distance) P-C4' energy: -24.797 flat angles C4'-P-C4' energy: -28.272 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -43.808 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: 5, replica: 8 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -462.272710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.272710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.379105 (E_RNA) where: Base-Base interactions energy: -313.609 where: short stacking energy: -138.627 Base-Backbone interact. energy: -0.108 local terms energy: -148.661952 where: bonds (distance) C4'-P energy: -28.238 bonds (distance) P-C4' energy: -24.713 flat angles C4'-P-C4' energy: -29.008 flat angles P-C4'-P energy: -23.285 tors. eta vs tors. theta energy: -43.418 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: 400 Temperature: 1.150000 Total energy: -401.444400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.444400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.494754 (E_RNA) where: Base-Base interactions energy: -268.310 where: short stacking energy: -115.995 Base-Backbone interact. energy: -0.783 local terms energy: -132.402056 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -24.305 flat angles C4'-P-C4' energy: -27.892 flat angles P-C4'-P energy: -23.880 tors. eta vs tors. theta energy: -33.398 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -361.686672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.686672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.843407 (E_RNA) where: Base-Base interactions energy: -230.929 where: short stacking energy: -109.698 Base-Backbone interact. energy: -0.337 local terms energy: -130.577394 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -27.055 flat angles C4'-P-C4' energy: -29.411 flat angles P-C4'-P energy: -15.126 tors. eta vs tors. theta energy: -36.809 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: 7 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -321.681693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.681693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.752027 (E_RNA) where: Base-Base interactions energy: -214.651 where: short stacking energy: -99.442 Base-Backbone interact. energy: -0.132 local terms energy: -106.968811 where: bonds (distance) C4'-P energy: -25.052 bonds (distance) P-C4' energy: -18.525 flat angles C4'-P-C4' energy: -31.053 flat angles P-C4'-P energy: -12.054 tors. eta vs tors. theta energy: -20.285 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -312.580555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.580555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.104129 (E_RNA) where: Base-Base interactions energy: -206.305 where: short stacking energy: -94.406 Base-Backbone interact. energy: -0.840 local terms energy: -105.959374 where: bonds (distance) C4'-P energy: -25.131 bonds (distance) P-C4' energy: -25.333 flat angles C4'-P-C4' energy: -25.402 flat angles P-C4'-P energy: -10.491 tors. eta vs tors. theta energy: -19.603 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: 10, replica: 1 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -282.404461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.404461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.478871 (E_RNA) where: Base-Base interactions energy: -183.737 where: short stacking energy: -75.747 Base-Backbone interact. energy: 1.038 local terms energy: -99.779343 where: bonds (distance) C4'-P energy: -26.153 bonds (distance) P-C4' energy: -25.250 flat angles C4'-P-C4' energy: -18.876 flat angles P-C4'-P energy: -14.570 tors. eta vs tors. theta energy: -14.930 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -497.194862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.194862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.273325 (E_RNA) where: Base-Base interactions energy: -344.262 where: short stacking energy: -158.640 Base-Backbone interact. energy: -0.004 local terms energy: -153.007123 where: bonds (distance) C4'-P energy: -26.644 bonds (distance) P-C4' energy: -21.710 flat angles C4'-P-C4' energy: -35.297 flat angles P-C4'-P energy: -20.318 tors. eta vs tors. theta energy: -49.038 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: 9 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -468.385342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.385342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.504756 (E_RNA) where: Base-Base interactions energy: -308.396 where: short stacking energy: -145.123 Base-Backbone interact. energy: -0.009 local terms energy: -160.100272 where: bonds (distance) C4'-P energy: -31.254 bonds (distance) P-C4' energy: -26.790 flat angles C4'-P-C4' energy: -33.189 flat angles P-C4'-P energy: -23.697 tors. eta vs tors. theta energy: -45.170 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -470.723692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.723692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.723692 (E_RNA) where: Base-Base interactions energy: -321.195 where: short stacking energy: -145.388 Base-Backbone interact. energy: -1.086 local terms energy: -148.442574 where: bonds (distance) C4'-P energy: -22.706 bonds (distance) P-C4' energy: -27.328 flat angles C4'-P-C4' energy: -31.942 flat angles P-C4'-P energy: -19.441 tors. eta vs tors. theta energy: -47.025 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -461.951108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.951108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.975537 (E_RNA) where: Base-Base interactions energy: -318.012 where: short stacking energy: -139.875 Base-Backbone interact. energy: -0.103 local terms energy: -143.860727 where: bonds (distance) C4'-P energy: -19.925 bonds (distance) P-C4' energy: -28.426 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -23.648 tors. eta vs tors. theta energy: -41.500 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -432.289945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.289945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.289945 (E_RNA) where: Base-Base interactions energy: -298.298 where: short stacking energy: -136.315 Base-Backbone interact. energy: -0.144 local terms energy: -133.847692 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -24.639 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -19.765 tors. eta vs tors. theta energy: -37.633 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: 6, replica: 6 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -390.890181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.890181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.917620 (E_RNA) where: Base-Base interactions energy: -263.572 where: short stacking energy: -118.037 Base-Backbone interact. energy: -0.097 local terms energy: -127.248266 where: bonds (distance) C4'-P energy: -17.178 bonds (distance) P-C4' energy: -27.362 flat angles C4'-P-C4' energy: -32.055 flat angles P-C4'-P energy: -16.781 tors. eta vs tors. theta energy: -33.873 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: 3 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -378.160842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.160842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.192553 (E_RNA) where: Base-Base interactions energy: -251.794 where: short stacking energy: -106.452 Base-Backbone interact. energy: -0.187 local terms energy: -126.211369 where: bonds (distance) C4'-P energy: -28.370 bonds (distance) P-C4' energy: -29.491 flat angles C4'-P-C4' energy: -20.688 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -26.939 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: 4 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -322.866038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.866038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.171626 (E_RNA) where: Base-Base interactions energy: -202.583 where: short stacking energy: -90.519 Base-Backbone interact. energy: -0.170 local terms energy: -120.418989 where: bonds (distance) C4'-P energy: -29.071 bonds (distance) P-C4' energy: -25.983 flat angles C4'-P-C4' energy: -24.327 flat angles P-C4'-P energy: -18.377 tors. eta vs tors. theta energy: -22.660 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -302.626244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.626244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.678129 (E_RNA) where: Base-Base interactions energy: -204.338 where: short stacking energy: -84.513 Base-Backbone interact. energy: -0.445 local terms energy: -97.895742 where: bonds (distance) C4'-P energy: -19.974 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -25.211 flat angles P-C4'-P energy: -11.799 tors. eta vs tors. theta energy: -16.274 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -275.872959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.872959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.957155 (E_RNA) where: Base-Base interactions energy: -168.467 where: short stacking energy: -76.749 Base-Backbone interact. energy: -1.145 local terms energy: -106.345171 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -24.882 flat angles C4'-P-C4' energy: -28.613 flat angles P-C4'-P energy: -18.537 tors. eta vs tors. theta energy: -13.911 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: 402 Temperature: 0.900000 Total energy: -496.450670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.450670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.508012 (E_RNA) where: Base-Base interactions energy: -341.859 where: short stacking energy: -157.821 Base-Backbone interact. energy: -0.001 local terms energy: -154.648349 where: bonds (distance) C4'-P energy: -27.157 bonds (distance) P-C4' energy: -30.059 flat angles C4'-P-C4' energy: -32.413 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -45.542 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -471.051180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.051180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.070644 (E_RNA) where: Base-Base interactions energy: -325.073 where: short stacking energy: -142.636 Base-Backbone interact. energy: -0.281 local terms energy: -145.715959 where: bonds (distance) C4'-P energy: -24.163 bonds (distance) P-C4' energy: -30.292 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -20.172 tors. eta vs tors. theta energy: -40.486 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: 10 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -479.723526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.723526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.791471 (E_RNA) where: Base-Base interactions energy: -329.375 where: short stacking energy: -152.370 Base-Backbone interact. energy: -0.153 local terms energy: -150.262726 where: bonds (distance) C4'-P energy: -26.397 bonds (distance) P-C4' energy: -24.674 flat angles C4'-P-C4' energy: -33.411 flat angles P-C4'-P energy: -20.747 tors. eta vs tors. theta energy: -45.034 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: 402 Temperature: 1.050000 Total energy: -468.911996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.911996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.911996 (E_RNA) where: Base-Base interactions energy: -315.963 where: short stacking energy: -150.868 Base-Backbone interact. energy: -0.194 local terms energy: -152.754731 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -28.625 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -46.243 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -466.721625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.721625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.726998 (E_RNA) where: Base-Base interactions energy: -317.443 where: short stacking energy: -140.905 Base-Backbone interact. energy: -0.058 local terms energy: -149.226006 where: bonds (distance) C4'-P energy: -28.281 bonds (distance) P-C4' energy: -24.583 flat angles C4'-P-C4' energy: -31.989 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -40.310 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -372.323528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.323528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.632120 (E_RNA) where: Base-Base interactions energy: -252.485 where: short stacking energy: -116.507 Base-Backbone interact. energy: -0.224 local terms energy: -119.923470 where: bonds (distance) C4'-P energy: -17.242 bonds (distance) P-C4' energy: -25.204 flat angles C4'-P-C4' energy: -29.833 flat angles P-C4'-P energy: -15.762 tors. eta vs tors. theta energy: -31.882 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -367.723007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.723007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.764743 (E_RNA) where: Base-Base interactions energy: -242.201 where: short stacking energy: -114.845 Base-Backbone interact. energy: -0.412 local terms energy: -125.152460 where: bonds (distance) C4'-P energy: -18.054 bonds (distance) P-C4' energy: -31.010 flat angles C4'-P-C4' energy: -28.608 flat angles P-C4'-P energy: -19.149 tors. eta vs tors. theta energy: -28.332 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -304.012894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.012894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.102059 (E_RNA) where: Base-Base interactions energy: -196.827 where: short stacking energy: -86.226 Base-Backbone interact. energy: -0.077 local terms energy: -107.198595 where: bonds (distance) C4'-P energy: -25.788 bonds (distance) P-C4' energy: -25.670 flat angles C4'-P-C4' energy: -24.926 flat angles P-C4'-P energy: -8.359 tors. eta vs tors. theta energy: -22.456 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -315.580057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.580057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.629569 (E_RNA) where: Base-Base interactions energy: -209.792 where: short stacking energy: -90.906 Base-Backbone interact. energy: -0.412 local terms energy: -105.425019 where: bonds (distance) C4'-P energy: -20.778 bonds (distance) P-C4' energy: -26.046 flat angles C4'-P-C4' energy: -15.666 flat angles P-C4'-P energy: -19.503 tors. eta vs tors. theta energy: -23.432 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: 7 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -316.001710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.001710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.215704 (E_RNA) where: Base-Base interactions energy: -207.213 where: short stacking energy: -96.539 Base-Backbone interact. energy: -0.336 local terms energy: -108.666735 where: bonds (distance) C4'-P energy: -20.308 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -10.840 tors. eta vs tors. theta energy: -25.310 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -481.770321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.770321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.801967 (E_RNA) where: Base-Base interactions energy: -328.251 where: short stacking energy: -154.267 Base-Backbone interact. energy: -0.031 local terms energy: -153.520554 where: bonds (distance) C4'-P energy: -27.102 bonds (distance) P-C4' energy: -27.950 flat angles C4'-P-C4' energy: -31.238 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: -45.328 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -479.352006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.352006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.352006 (E_RNA) where: Base-Base interactions energy: -321.968 where: short stacking energy: -147.593 Base-Backbone interact. energy: -0.066 local terms energy: -157.318339 where: bonds (distance) C4'-P energy: -31.411 bonds (distance) P-C4' energy: -25.628 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -47.513 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: 3, replica: 9 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -455.995711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.995711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.007809 (E_RNA) where: Base-Base interactions energy: -317.474 where: short stacking energy: -144.691 Base-Backbone interact. energy: -0.205 local terms energy: -138.329226 where: bonds (distance) C4'-P energy: -27.078 bonds (distance) P-C4' energy: -24.853 flat angles C4'-P-C4' energy: -26.104 flat angles P-C4'-P energy: -20.571 tors. eta vs tors. theta energy: -39.724 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -472.165803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.165803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.333022 (E_RNA) where: Base-Base interactions energy: -330.570 where: short stacking energy: -153.523 Base-Backbone interact. energy: -0.106 local terms energy: -141.656756 where: bonds (distance) C4'-P energy: -22.307 bonds (distance) P-C4' energy: -27.316 flat angles C4'-P-C4' energy: -30.418 flat angles P-C4'-P energy: -18.670 tors. eta vs tors. theta energy: -42.946 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -463.394250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.394250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.438319 (E_RNA) where: Base-Base interactions energy: -310.632 where: short stacking energy: -144.154 Base-Backbone interact. energy: -0.003 local terms energy: -152.803800 where: bonds (distance) C4'-P energy: -26.747 bonds (distance) P-C4' energy: -24.411 flat angles C4'-P-C4' energy: -33.814 flat angles P-C4'-P energy: -24.563 tors. eta vs tors. theta energy: -43.269 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: 6, replica: 3 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -365.116515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.116515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.226698 (E_RNA) where: Base-Base interactions energy: -246.882 where: short stacking energy: -116.161 Base-Backbone interact. energy: -0.163 local terms energy: -118.181328 where: bonds (distance) C4'-P energy: -21.947 bonds (distance) P-C4' energy: -25.789 flat angles C4'-P-C4' energy: -28.158 flat angles P-C4'-P energy: -16.131 tors. eta vs tors. theta energy: -26.156 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -362.068541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.068541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.096577 (E_RNA) where: Base-Base interactions energy: -235.910 where: short stacking energy: -104.274 Base-Backbone interact. energy: -0.046 local terms energy: -126.140126 where: bonds (distance) C4'-P energy: -25.632 bonds (distance) P-C4' energy: -28.419 flat angles C4'-P-C4' energy: -25.629 flat angles P-C4'-P energy: -17.184 tors. eta vs tors. theta energy: -29.277 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: 1 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -335.755791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.755791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.111565 (E_RNA) where: Base-Base interactions energy: -237.592 where: short stacking energy: -95.084 Base-Backbone interact. energy: -0.228 local terms energy: -98.291914 where: bonds (distance) C4'-P energy: -17.965 bonds (distance) P-C4' energy: -17.038 flat angles C4'-P-C4' energy: -25.943 flat angles P-C4'-P energy: -15.862 tors. eta vs tors. theta energy: -21.484 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: 9, replica: 4 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -312.118800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.118800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.197502 (E_RNA) where: Base-Base interactions energy: -191.649 where: short stacking energy: -91.895 Base-Backbone interact. energy: -0.121 local terms energy: -120.426853 where: bonds (distance) C4'-P energy: -29.466 bonds (distance) P-C4' energy: -27.648 flat angles C4'-P-C4' energy: -22.918 flat angles P-C4'-P energy: -15.966 tors. eta vs tors. theta energy: -24.428 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -289.632966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.632966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.870538 (E_RNA) where: Base-Base interactions energy: -183.454 where: short stacking energy: -88.115 Base-Backbone interact. energy: -0.078 local terms energy: -106.338106 where: bonds (distance) C4'-P energy: -25.504 bonds (distance) P-C4' energy: -23.938 flat angles C4'-P-C4' energy: -24.541 flat angles P-C4'-P energy: -13.324 tors. eta vs tors. theta energy: -19.031 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: 404 Temperature: 0.900000 Total energy: -490.362708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.362708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.379203 (E_RNA) where: Base-Base interactions energy: -336.413 where: short stacking energy: -148.873 Base-Backbone interact. energy: 0.892 local terms energy: -154.858189 where: bonds (distance) C4'-P energy: -20.263 bonds (distance) P-C4' energy: -32.719 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -26.202 tors. eta vs tors. theta energy: -43.265 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: 404 Temperature: 0.950000 Total energy: -478.657739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.657739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.039413 (E_RNA) where: Base-Base interactions energy: -327.152 where: short stacking energy: -155.513 Base-Backbone interact. energy: -0.049 local terms energy: -151.838402 where: bonds (distance) C4'-P energy: -19.328 bonds (distance) P-C4' energy: -30.186 flat angles C4'-P-C4' energy: -32.848 flat angles P-C4'-P energy: -20.278 tors. eta vs tors. theta energy: -49.199 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -474.672936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.672936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.034501 (E_RNA) where: Base-Base interactions energy: -326.022 where: short stacking energy: -148.397 Base-Backbone interact. energy: -0.278 local terms energy: -148.733762 where: bonds (distance) C4'-P energy: -25.599 bonds (distance) P-C4' energy: -26.647 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: -43.689 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -460.838966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.838966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.914051 (E_RNA) where: Base-Base interactions energy: -306.873 where: short stacking energy: -140.223 Base-Backbone interact. energy: 0.023 local terms energy: -154.064543 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -30.274 flat angles C4'-P-C4' energy: -33.709 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: -44.627 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -471.128492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.128492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.132274 (E_RNA) where: Base-Base interactions energy: -323.374 where: short stacking energy: -156.024 Base-Backbone interact. energy: -0.019 local terms energy: -147.740001 where: bonds (distance) C4'-P energy: -21.338 bonds (distance) P-C4' energy: -28.412 flat angles C4'-P-C4' energy: -27.710 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -47.086 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: 3 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -376.435218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.435218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.571642 (E_RNA) where: Base-Base interactions energy: -249.423 where: short stacking energy: -109.316 Base-Backbone interact. energy: -0.622 local terms energy: -126.526321 where: bonds (distance) C4'-P energy: -24.374 bonds (distance) P-C4' energy: -26.640 flat angles C4'-P-C4' energy: -27.784 flat angles P-C4'-P energy: -19.142 tors. eta vs tors. theta energy: -28.587 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: 6 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -395.920482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.920482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.955192 (E_RNA) where: Base-Base interactions energy: -267.484 where: short stacking energy: -120.862 Base-Backbone interact. energy: -0.150 local terms energy: -128.321027 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -26.774 flat angles C4'-P-C4' energy: -28.589 flat angles P-C4'-P energy: -19.007 tors. eta vs tors. theta energy: -31.679 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -331.098881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.098881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.098881 (E_RNA) where: Base-Base interactions energy: -214.215 where: short stacking energy: -91.325 Base-Backbone interact. energy: -0.344 local terms energy: -116.539804 where: bonds (distance) C4'-P energy: -19.270 bonds (distance) P-C4' energy: -27.884 flat angles C4'-P-C4' energy: -26.739 flat angles P-C4'-P energy: -18.118 tors. eta vs tors. theta energy: -24.530 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -300.055301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.055301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.251484 (E_RNA) where: Base-Base interactions energy: -204.796 where: short stacking energy: -92.083 Base-Backbone interact. energy: 5.765 local terms energy: -101.220163 where: bonds (distance) C4'-P energy: -15.355 bonds (distance) P-C4' energy: -25.849 flat angles C4'-P-C4' energy: -20.209 flat angles P-C4'-P energy: -17.989 tors. eta vs tors. theta energy: -21.818 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: 7 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -289.315584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.315584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.354806 (E_RNA) where: Base-Base interactions energy: -196.052 where: short stacking energy: -92.766 Base-Backbone interact. energy: -1.101 local terms energy: -92.202133 where: bonds (distance) C4'-P energy: -25.491 bonds (distance) P-C4' energy: -17.860 flat angles C4'-P-C4' energy: -23.984 flat angles P-C4'-P energy: -4.358 tors. eta vs tors. theta energy: -20.508 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: 10 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -494.243915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.243915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.368451 (E_RNA) where: Base-Base interactions energy: -335.520 where: short stacking energy: -157.895 Base-Backbone interact. energy: -0.159 local terms energy: -158.689982 where: bonds (distance) C4'-P energy: -29.989 bonds (distance) P-C4' energy: -27.401 flat angles C4'-P-C4' energy: -33.295 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -45.696 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -477.242813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.242813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.250793 (E_RNA) where: Base-Base interactions energy: -323.698 where: short stacking energy: -151.433 Base-Backbone interact. energy: -0.725 local terms energy: -152.827875 where: bonds (distance) C4'-P energy: -29.292 bonds (distance) P-C4' energy: -27.350 flat angles C4'-P-C4' energy: -31.149 flat angles P-C4'-P energy: -22.035 tors. eta vs tors. theta energy: -43.001 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: 405 Temperature: 1.000000 Total energy: -470.155015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.155015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.361952 (E_RNA) where: Base-Base interactions energy: -320.036 where: short stacking energy: -153.413 Base-Backbone interact. energy: -0.506 local terms energy: -149.820178 where: bonds (distance) C4'-P energy: -22.784 bonds (distance) P-C4' energy: -26.770 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -22.585 tors. eta vs tors. theta energy: -46.575 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -461.248265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.248265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.451652 (E_RNA) where: Base-Base interactions energy: -319.840 where: short stacking energy: -143.045 Base-Backbone interact. energy: -0.678 local terms energy: -140.933559 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -21.034 flat angles C4'-P-C4' energy: -30.470 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -43.921 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -452.152485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.152485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.186068 (E_RNA) where: Base-Base interactions energy: -306.514 where: short stacking energy: -143.812 Base-Backbone interact. energy: -0.099 local terms energy: -145.573335 where: bonds (distance) C4'-P energy: -30.134 bonds (distance) P-C4' energy: -24.961 flat angles C4'-P-C4' energy: -31.697 flat angles P-C4'-P energy: -19.240 tors. eta vs tors. theta energy: -39.542 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: 6 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -421.956147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.956147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.958168 (E_RNA) where: Base-Base interactions energy: -277.800 where: short stacking energy: -133.734 Base-Backbone interact. energy: -0.001 local terms energy: -144.157659 where: bonds (distance) C4'-P energy: -23.913 bonds (distance) P-C4' energy: -22.370 flat angles C4'-P-C4' energy: -31.716 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: -42.522 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -329.498295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.498295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.613866 (E_RNA) where: Base-Base interactions energy: -218.115 where: short stacking energy: -94.297 Base-Backbone interact. energy: -1.138 local terms energy: -110.360621 where: bonds (distance) C4'-P energy: -27.070 bonds (distance) P-C4' energy: -19.735 flat angles C4'-P-C4' energy: -22.962 flat angles P-C4'-P energy: -16.957 tors. eta vs tors. theta energy: -23.637 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -323.156878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.156878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.427650 (E_RNA) where: Base-Base interactions energy: -220.301 where: short stacking energy: -103.910 Base-Backbone interact. energy: -0.058 local terms energy: -103.068768 where: bonds (distance) C4'-P energy: -26.580 bonds (distance) P-C4' energy: -13.573 flat angles C4'-P-C4' energy: -17.745 flat angles P-C4'-P energy: -18.588 tors. eta vs tors. theta energy: -26.582 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: 9, replica: 4 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -308.287094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.287094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.296913 (E_RNA) where: Base-Base interactions energy: -199.592 where: short stacking energy: -92.298 Base-Backbone interact. energy: -0.384 local terms energy: -108.320545 where: bonds (distance) C4'-P energy: -23.913 bonds (distance) P-C4' energy: -20.170 flat angles C4'-P-C4' energy: -27.401 flat angles P-C4'-P energy: -16.610 tors. eta vs tors. theta energy: -20.226 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -313.759997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.759997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.786105 (E_RNA) where: Base-Base interactions energy: -213.494 where: short stacking energy: -89.807 Base-Backbone interact. energy: 0.707 local terms energy: -100.998461 where: bonds (distance) C4'-P energy: -17.244 bonds (distance) P-C4' energy: -29.296 flat angles C4'-P-C4' energy: -19.595 flat angles P-C4'-P energy: -18.449 tors. eta vs tors. theta energy: -16.416 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -479.259165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.259165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.283465 (E_RNA) where: Base-Base interactions energy: -327.173 where: short stacking energy: -156.203 Base-Backbone interact. energy: -0.511 local terms energy: -151.599463 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -24.255 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -24.920 tors. eta vs tors. theta energy: -47.661 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -484.483634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.483634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.605523 (E_RNA) where: Base-Base interactions energy: -343.170 where: short stacking energy: -159.734 Base-Backbone interact. energy: -0.019 local terms energy: -141.415759 where: bonds (distance) C4'-P energy: -24.453 bonds (distance) P-C4' energy: -24.113 flat angles C4'-P-C4' energy: -29.491 flat angles P-C4'-P energy: -15.470 tors. eta vs tors. theta energy: -47.889 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: 8 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -473.347791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.347791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.370954 (E_RNA) where: Base-Base interactions energy: -328.884 where: short stacking energy: -156.020 Base-Backbone interact. energy: -0.001 local terms energy: -144.485750 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -23.886 flat angles C4'-P-C4' energy: -32.158 flat angles P-C4'-P energy: -19.565 tors. eta vs tors. theta energy: -46.145 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: 406 Temperature: 1.050000 Total energy: -473.393246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.393246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.575933 (E_RNA) where: Base-Base interactions energy: -324.309 where: short stacking energy: -144.097 Base-Backbone interact. energy: -0.371 local terms energy: -148.896160 where: bonds (distance) C4'-P energy: -22.213 bonds (distance) P-C4' energy: -27.228 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -46.786 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: 406 Temperature: 1.100000 Total energy: -446.423815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.423815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.612806 (E_RNA) where: Base-Base interactions energy: -312.781 where: short stacking energy: -138.068 Base-Backbone interact. energy: -0.114 local terms energy: -133.717649 where: bonds (distance) C4'-P energy: -17.642 bonds (distance) P-C4' energy: -28.192 flat angles C4'-P-C4' energy: -26.877 flat angles P-C4'-P energy: -18.779 tors. eta vs tors. theta energy: -42.227 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: 9 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -443.068713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.068713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.187385 (E_RNA) where: Base-Base interactions energy: -297.139 where: short stacking energy: -133.879 Base-Backbone interact. energy: -0.004 local terms energy: -146.043751 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -21.247 flat angles C4'-P-C4' energy: -32.277 flat angles P-C4'-P energy: -23.503 tors. eta vs tors. theta energy: -43.610 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -308.097669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.097669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.168467 (E_RNA) where: Base-Base interactions energy: -199.767 where: short stacking energy: -94.121 Base-Backbone interact. energy: -1.272 local terms energy: -107.129273 where: bonds (distance) C4'-P energy: -27.439 bonds (distance) P-C4' energy: -24.783 flat angles C4'-P-C4' energy: -25.223 flat angles P-C4'-P energy: -17.365 tors. eta vs tors. theta energy: -12.318 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: 3 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -344.391067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.391067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.501848 (E_RNA) where: Base-Base interactions energy: -229.688 where: short stacking energy: -95.448 Base-Backbone interact. energy: -0.872 local terms energy: -113.942134 where: bonds (distance) C4'-P energy: -22.380 bonds (distance) P-C4' energy: -25.348 flat angles C4'-P-C4' energy: -31.313 flat angles P-C4'-P energy: -10.164 tors. eta vs tors. theta energy: -24.737 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: 7 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -338.537504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.537504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.620875 (E_RNA) where: Base-Base interactions energy: -226.666 where: short stacking energy: -106.678 Base-Backbone interact. energy: -0.292 local terms energy: -111.663096 where: bonds (distance) C4'-P energy: -22.232 bonds (distance) P-C4' energy: -25.073 flat angles C4'-P-C4' energy: -26.105 flat angles P-C4'-P energy: -13.530 tors. eta vs tors. theta energy: -24.723 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: 4 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -291.451183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.451183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.762291 (E_RNA) where: Base-Base interactions energy: -187.945 where: short stacking energy: -92.660 Base-Backbone interact. energy: 1.061 local terms energy: -104.878644 where: bonds (distance) C4'-P energy: -24.043 bonds (distance) P-C4' energy: -26.348 flat angles C4'-P-C4' energy: -24.313 flat angles P-C4'-P energy: -10.251 tors. eta vs tors. theta energy: -19.924 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -491.331401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.331401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.344853 (E_RNA) where: Base-Base interactions energy: -336.162 where: short stacking energy: -151.116 Base-Backbone interact. energy: -0.239 local terms energy: -154.943592 where: bonds (distance) C4'-P energy: -26.345 bonds (distance) P-C4' energy: -29.555 flat angles C4'-P-C4' energy: -35.211 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -41.573 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: 8 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -498.591960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.591960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.667554 (E_RNA) where: Base-Base interactions energy: -342.865 where: short stacking energy: -160.595 Base-Backbone interact. energy: -0.002 local terms energy: -155.799939 where: bonds (distance) C4'-P energy: -31.528 bonds (distance) P-C4' energy: -32.445 flat angles C4'-P-C4' energy: -30.579 flat angles P-C4'-P energy: -17.200 tors. eta vs tors. theta energy: -44.048 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -475.825014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.825014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.084853 (E_RNA) where: Base-Base interactions energy: -332.401 where: short stacking energy: -154.841 Base-Backbone interact. energy: -0.008 local terms energy: -143.675637 where: bonds (distance) C4'-P energy: -26.184 bonds (distance) P-C4' energy: -24.311 flat angles C4'-P-C4' energy: -26.879 flat angles P-C4'-P energy: -20.876 tors. eta vs tors. theta energy: -45.426 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: 407 Temperature: 1.050000 Total energy: -466.635471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.635471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.672376 (E_RNA) where: Base-Base interactions energy: -314.286 where: short stacking energy: -141.042 Base-Backbone interact. energy: -0.246 local terms energy: -152.140345 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -29.694 flat angles C4'-P-C4' energy: -29.507 flat angles P-C4'-P energy: -23.413 tors. eta vs tors. theta energy: -44.012 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -450.080639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.080639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.080639 (E_RNA) where: Base-Base interactions energy: -305.477 where: short stacking energy: -132.277 Base-Backbone interact. energy: -0.337 local terms energy: -144.267077 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -27.017 flat angles C4'-P-C4' energy: -33.152 flat angles P-C4'-P energy: -20.672 tors. eta vs tors. theta energy: -39.622 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -415.203240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.203240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.236030 (E_RNA) where: Base-Base interactions energy: -283.557 where: short stacking energy: -122.863 Base-Backbone interact. energy: -0.045 local terms energy: -131.633838 where: bonds (distance) C4'-P energy: -19.988 bonds (distance) P-C4' energy: -31.338 flat angles C4'-P-C4' energy: -29.010 flat angles P-C4'-P energy: -21.084 tors. eta vs tors. theta energy: -30.214 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -315.578723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.578723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.599605 (E_RNA) where: Base-Base interactions energy: -204.318 where: short stacking energy: -92.601 Base-Backbone interact. energy: 2.399 local terms energy: -113.680467 where: bonds (distance) C4'-P energy: -27.815 bonds (distance) P-C4' energy: -23.623 flat angles C4'-P-C4' energy: -23.886 flat angles P-C4'-P energy: -17.133 tors. eta vs tors. theta energy: -21.224 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: 3 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -341.928694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.928694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.065812 (E_RNA) where: Base-Base interactions energy: -230.373 where: short stacking energy: -103.349 Base-Backbone interact. energy: -1.059 local terms energy: -110.633202 where: bonds (distance) C4'-P energy: -25.699 bonds (distance) P-C4' energy: -25.582 flat angles C4'-P-C4' energy: -19.982 flat angles P-C4'-P energy: -13.237 tors. eta vs tors. theta energy: -26.133 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: 7 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -318.976098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.976098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.258695 (E_RNA) where: Base-Base interactions energy: -220.521 where: short stacking energy: -91.805 Base-Backbone interact. energy: -0.300 local terms energy: -98.438547 where: bonds (distance) C4'-P energy: -21.971 bonds (distance) P-C4' energy: -21.212 flat angles C4'-P-C4' energy: -23.178 flat angles P-C4'-P energy: -13.494 tors. eta vs tors. theta energy: -18.583 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -305.382586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.382586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.382586 (E_RNA) where: Base-Base interactions energy: -197.315 where: short stacking energy: -92.637 Base-Backbone interact. energy: -0.158 local terms energy: -107.909363 where: bonds (distance) C4'-P energy: -19.085 bonds (distance) P-C4' energy: -22.251 flat angles C4'-P-C4' energy: -26.386 flat angles P-C4'-P energy: -18.608 tors. eta vs tors. theta energy: -21.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -494.375910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.375910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.413191 (E_RNA) where: Base-Base interactions energy: -339.334 where: short stacking energy: -158.591 Base-Backbone interact. energy: -0.012 local terms energy: -155.066988 where: bonds (distance) C4'-P energy: -28.940 bonds (distance) P-C4' energy: -26.080 flat angles C4'-P-C4' energy: -33.074 flat angles P-C4'-P energy: -22.863 tors. eta vs tors. theta energy: -44.110 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: 5 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -487.858137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.858137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.871974 (E_RNA) where: Base-Base interactions energy: -333.125 where: short stacking energy: -153.625 Base-Backbone interact. energy: -0.815 local terms energy: -153.931284 where: bonds (distance) C4'-P energy: -27.997 bonds (distance) P-C4' energy: -25.381 flat angles C4'-P-C4' energy: -30.359 flat angles P-C4'-P energy: -26.278 tors. eta vs tors. theta energy: -43.916 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: 408 Temperature: 1.000000 Total energy: -482.276636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.276636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.458964 (E_RNA) where: Base-Base interactions energy: -332.738 where: short stacking energy: -154.555 Base-Backbone interact. energy: -0.216 local terms energy: -149.504792 where: bonds (distance) C4'-P energy: -24.448 bonds (distance) P-C4' energy: -25.998 flat angles C4'-P-C4' energy: -33.661 flat angles P-C4'-P energy: -20.264 tors. eta vs tors. theta energy: -45.133 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: 2 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -461.016760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.016760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.182401 (E_RNA) where: Base-Base interactions energy: -309.050 where: short stacking energy: -142.486 Base-Backbone interact. energy: -0.162 local terms energy: -151.970362 where: bonds (distance) C4'-P energy: -25.740 bonds (distance) P-C4' energy: -30.510 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -19.945 tors. eta vs tors. theta energy: -43.668 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: 9 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -411.552210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.552210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.606593 (E_RNA) where: Base-Base interactions energy: -274.468 where: short stacking energy: -125.711 Base-Backbone interact. energy: -0.057 local terms energy: -137.082007 where: bonds (distance) C4'-P energy: -20.362 bonds (distance) P-C4' energy: -26.499 flat angles C4'-P-C4' energy: -29.832 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -39.157 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: 6 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -422.154799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.154799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.341235 (E_RNA) where: Base-Base interactions energy: -284.974 where: short stacking energy: -136.804 Base-Backbone interact. energy: -0.198 local terms energy: -137.169495 where: bonds (distance) C4'-P energy: -23.505 bonds (distance) P-C4' energy: -25.815 flat angles C4'-P-C4' energy: -27.719 flat angles P-C4'-P energy: -18.105 tors. eta vs tors. theta energy: -42.026 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -368.888630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.888630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.095181 (E_RNA) where: Base-Base interactions energy: -249.011 where: short stacking energy: -112.009 Base-Backbone interact. energy: -0.122 local terms energy: -119.962189 where: bonds (distance) C4'-P energy: -17.225 bonds (distance) P-C4' energy: -28.934 flat angles C4'-P-C4' energy: -23.319 flat angles P-C4'-P energy: -19.386 tors. eta vs tors. theta energy: -31.097 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -291.503587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.503587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.539123 (E_RNA) where: Base-Base interactions energy: -181.892 where: short stacking energy: -81.908 Base-Backbone interact. energy: -0.254 local terms energy: -109.393651 where: bonds (distance) C4'-P energy: -22.270 bonds (distance) P-C4' energy: -30.129 flat angles C4'-P-C4' energy: -20.810 flat angles P-C4'-P energy: -19.893 tors. eta vs tors. theta energy: -16.292 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: 7 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -392.689269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.689269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.778702 (E_RNA) where: Base-Base interactions energy: -266.742 where: short stacking energy: -105.043 Base-Backbone interact. energy: -0.438 local terms energy: -125.598812 where: bonds (distance) C4'-P energy: -22.805 bonds (distance) P-C4' energy: -29.901 flat angles C4'-P-C4' energy: -24.968 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -26.447 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: 408 Temperature: 1.350000 Total energy: -299.607867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.607867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.860739 (E_RNA) where: Base-Base interactions energy: -202.101 where: short stacking energy: -85.196 Base-Backbone interact. energy: -0.377 local terms energy: -97.382856 where: bonds (distance) C4'-P energy: -27.184 bonds (distance) P-C4' energy: -17.709 flat angles C4'-P-C4' energy: -25.257 flat angles P-C4'-P energy: -15.937 tors. eta vs tors. theta energy: -11.297 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: 1, replica: 8 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -483.626279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.626279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.645888 (E_RNA) where: Base-Base interactions energy: -334.978 where: short stacking energy: -149.992 Base-Backbone interact. energy: -0.106 local terms energy: -148.562541 where: bonds (distance) C4'-P energy: -22.366 bonds (distance) P-C4' energy: -25.659 flat angles C4'-P-C4' energy: -32.580 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -44.299 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: 409 Temperature: 0.950000 Total energy: -475.029228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.029228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.036076 (E_RNA) where: Base-Base interactions energy: -331.386 where: short stacking energy: -141.431 Base-Backbone interact. energy: -0.517 local terms energy: -143.133471 where: bonds (distance) C4'-P energy: -24.925 bonds (distance) P-C4' energy: -26.392 flat angles C4'-P-C4' energy: -32.253 flat angles P-C4'-P energy: -19.208 tors. eta vs tors. theta energy: -40.356 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: 409 Temperature: 1.000000 Total energy: -484.663801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.663801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.669987 (E_RNA) where: Base-Base interactions energy: -335.232 where: short stacking energy: -149.994 Base-Backbone interact. energy: -0.437 local terms energy: -149.000275 where: bonds (distance) C4'-P energy: -27.025 bonds (distance) P-C4' energy: -29.083 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -41.327 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: 409 Temperature: 1.050000 Total energy: -465.108673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.108673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.130984 (E_RNA) where: Base-Base interactions energy: -325.107 where: short stacking energy: -152.444 Base-Backbone interact. energy: -0.041 local terms energy: -139.983171 where: bonds (distance) C4'-P energy: -25.052 bonds (distance) P-C4' energy: -18.886 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: -44.329 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -427.583551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.583551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.667834 (E_RNA) where: Base-Base interactions energy: -293.896 where: short stacking energy: -134.412 Base-Backbone interact. energy: -0.093 local terms energy: -133.678554 where: bonds (distance) C4'-P energy: -20.173 bonds (distance) P-C4' energy: -23.787 flat angles C4'-P-C4' energy: -34.716 flat angles P-C4'-P energy: -18.754 tors. eta vs tors. theta energy: -36.249 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: 409 Temperature: 1.150000 Total energy: -427.394368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.394368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.513302 (E_RNA) where: Base-Base interactions energy: -284.016 where: short stacking energy: -128.910 Base-Backbone interact. energy: -0.052 local terms energy: -143.445410 where: bonds (distance) C4'-P energy: -27.164 bonds (distance) P-C4' energy: -26.935 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -19.485 tors. eta vs tors. theta energy: -40.171 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: 409 Temperature: 1.200000 Total energy: -394.363378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.363378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.446417 (E_RNA) where: Base-Base interactions energy: -275.330 where: short stacking energy: -124.182 Base-Backbone interact. energy: -0.070 local terms energy: -119.046556 where: bonds (distance) C4'-P energy: -18.651 bonds (distance) P-C4' energy: -23.830 flat angles C4'-P-C4' energy: -28.352 flat angles P-C4'-P energy: -10.847 tors. eta vs tors. theta energy: -37.366 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -396.605448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.605448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.718519 (E_RNA) where: Base-Base interactions energy: -283.620 where: short stacking energy: -129.413 Base-Backbone interact. energy: -0.215 local terms energy: -112.884181 where: bonds (distance) C4'-P energy: -16.382 bonds (distance) P-C4' energy: -21.219 flat angles C4'-P-C4' energy: -28.231 flat angles P-C4'-P energy: -13.586 tors. eta vs tors. theta energy: -33.466 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: 9, replica: 1 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -315.105510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.105510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.273369 (E_RNA) where: Base-Base interactions energy: -214.856 where: short stacking energy: -91.872 Base-Backbone interact. energy: 0.740 local terms energy: -101.156688 where: bonds (distance) C4'-P energy: -17.923 bonds (distance) P-C4' energy: -28.502 flat angles C4'-P-C4' energy: -22.729 flat angles P-C4'-P energy: -14.478 tors. eta vs tors. theta energy: -17.525 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: 409 Temperature: 1.350000 Total energy: -297.546047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.546047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.789858 (E_RNA) where: Base-Base interactions energy: -200.267 where: short stacking energy: -99.738 Base-Backbone interact. energy: 0.447 local terms energy: -97.969825 where: bonds (distance) C4'-P energy: -23.778 bonds (distance) P-C4' energy: -23.563 flat angles C4'-P-C4' energy: -15.327 flat angles P-C4'-P energy: -15.514 tors. eta vs tors. theta energy: -19.788 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: 10 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -496.124606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.124606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.124606 (E_RNA) where: Base-Base interactions energy: -339.651 where: short stacking energy: -160.425 Base-Backbone interact. energy: -0.010 local terms energy: -156.462978 where: bonds (distance) C4'-P energy: -30.202 bonds (distance) P-C4' energy: -26.684 flat angles C4'-P-C4' energy: -28.481 flat angles P-C4'-P energy: -23.514 tors. eta vs tors. theta energy: -47.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -477.832761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.832761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.832761 (E_RNA) where: Base-Base interactions energy: -332.790 where: short stacking energy: -147.350 Base-Backbone interact. energy: -0.139 local terms energy: -144.903447 where: bonds (distance) C4'-P energy: -23.890 bonds (distance) P-C4' energy: -29.878 flat angles C4'-P-C4' energy: -27.406 flat angles P-C4'-P energy: -20.158 tors. eta vs tors. theta energy: -43.571 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: 2 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -479.888846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.888846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.927161 (E_RNA) where: Base-Base interactions energy: -333.496 where: short stacking energy: -144.768 Base-Backbone interact. energy: -0.044 local terms energy: -146.387761 where: bonds (distance) C4'-P energy: -28.059 bonds (distance) P-C4' energy: -28.390 flat angles C4'-P-C4' energy: -30.647 flat angles P-C4'-P energy: -14.476 tors. eta vs tors. theta energy: -44.816 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -475.619399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.619399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.826473 (E_RNA) where: Base-Base interactions energy: -333.969 where: short stacking energy: -148.328 Base-Backbone interact. energy: -0.240 local terms energy: -141.617793 where: bonds (distance) C4'-P energy: -21.711 bonds (distance) P-C4' energy: -26.459 flat angles C4'-P-C4' energy: -28.433 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -43.416 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -438.598409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.598409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.617492 (E_RNA) where: Base-Base interactions energy: -303.939 where: short stacking energy: -142.138 Base-Backbone interact. energy: -0.040 local terms energy: -134.638452 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -15.472 flat angles C4'-P-C4' energy: -30.992 flat angles P-C4'-P energy: -20.548 tors. eta vs tors. theta energy: -42.161 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -414.658632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.658632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.893564 (E_RNA) where: Base-Base interactions energy: -274.204 where: short stacking energy: -124.266 Base-Backbone interact. energy: -0.750 local terms energy: -139.939690 where: bonds (distance) C4'-P energy: -27.520 bonds (distance) P-C4' energy: -33.230 flat angles C4'-P-C4' energy: -26.686 flat angles P-C4'-P energy: -19.865 tors. eta vs tors. theta energy: -32.639 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: 3 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -389.850339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.850339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.188610 (E_RNA) where: Base-Base interactions energy: -265.905 where: short stacking energy: -116.169 Base-Backbone interact. energy: -0.257 local terms energy: -124.027207 where: bonds (distance) C4'-P energy: -20.856 bonds (distance) P-C4' energy: -27.979 flat angles C4'-P-C4' energy: -21.506 flat angles P-C4'-P energy: -17.063 tors. eta vs tors. theta energy: -36.623 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -390.026725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.026725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.159414 (E_RNA) where: Base-Base interactions energy: -264.789 where: short stacking energy: -123.445 Base-Backbone interact. energy: -0.930 local terms energy: -124.440470 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -22.648 flat angles C4'-P-C4' energy: -25.621 flat angles P-C4'-P energy: -14.226 tors. eta vs tors. theta energy: -36.332 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: 410 Temperature: 1.300000 Total energy: -290.643837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.643837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.686345 (E_RNA) where: Base-Base interactions energy: -188.926 where: short stacking energy: -95.312 Base-Backbone interact. energy: -0.860 local terms energy: -100.900297 where: bonds (distance) C4'-P energy: -22.513 bonds (distance) P-C4' energy: -17.068 flat angles C4'-P-C4' energy: -28.136 flat angles P-C4'-P energy: -9.071 tors. eta vs tors. theta energy: -24.113 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: 410 Temperature: 1.350000 Total energy: -296.215529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.215529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.280572 (E_RNA) where: Base-Base interactions energy: -208.375 where: short stacking energy: -91.240 Base-Backbone interact. energy: -0.298 local terms energy: -87.607584 where: bonds (distance) C4'-P energy: -13.673 bonds (distance) P-C4' energy: -26.258 flat angles C4'-P-C4' energy: -16.854 flat angles P-C4'-P energy: -11.154 tors. eta vs tors. theta energy: -19.668 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -493.241100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.241100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.410993 (E_RNA) where: Base-Base interactions energy: -339.693 where: short stacking energy: -161.077 Base-Backbone interact. energy: -0.050 local terms energy: -153.668043 where: bonds (distance) C4'-P energy: -20.951 bonds (distance) P-C4' energy: -28.952 flat angles C4'-P-C4' energy: -30.263 flat angles P-C4'-P energy: -26.138 tors. eta vs tors. theta energy: -47.364 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -480.389672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.389672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.400365 (E_RNA) where: Base-Base interactions energy: -330.153 where: short stacking energy: -150.721 Base-Backbone interact. energy: -0.019 local terms energy: -150.228448 where: bonds (distance) C4'-P energy: -24.267 bonds (distance) P-C4' energy: -30.380 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -24.625 tors. eta vs tors. theta energy: -40.091 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: 2 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -467.361600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.361600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.395717 (E_RNA) where: Base-Base interactions energy: -320.940 where: short stacking energy: -146.019 Base-Backbone interact. energy: -0.027 local terms energy: -146.428767 where: bonds (distance) C4'-P energy: -22.891 bonds (distance) P-C4' energy: -28.646 flat angles C4'-P-C4' energy: -32.738 flat angles P-C4'-P energy: -17.473 tors. eta vs tors. theta energy: -44.681 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: 411 Temperature: 1.050000 Total energy: -459.432965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.432965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.533408 (E_RNA) where: Base-Base interactions energy: -327.740 where: short stacking energy: -143.608 Base-Backbone interact. energy: -0.192 local terms energy: -131.601185 where: bonds (distance) C4'-P energy: -21.435 bonds (distance) P-C4' energy: -21.769 flat angles C4'-P-C4' energy: -27.456 flat angles P-C4'-P energy: -17.815 tors. eta vs tors. theta energy: -43.126 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: 6 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -424.113921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.113921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.147549 (E_RNA) where: Base-Base interactions energy: -289.036 where: short stacking energy: -128.063 Base-Backbone interact. energy: -0.092 local terms energy: -135.019120 where: bonds (distance) C4'-P energy: -20.813 bonds (distance) P-C4' energy: -24.451 flat angles C4'-P-C4' energy: -27.593 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -37.974 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: 3 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -361.965903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.965903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.201349 (E_RNA) where: Base-Base interactions energy: -240.587 where: short stacking energy: -110.545 Base-Backbone interact. energy: -0.592 local terms energy: -121.022159 where: bonds (distance) C4'-P energy: -21.908 bonds (distance) P-C4' energy: -23.953 flat angles C4'-P-C4' energy: -27.661 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -26.306 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: 9 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -378.363188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.363188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.417210 (E_RNA) where: Base-Base interactions energy: -264.162 where: short stacking energy: -126.065 Base-Backbone interact. energy: -0.026 local terms energy: -114.229324 where: bonds (distance) C4'-P energy: -21.011 bonds (distance) P-C4' energy: -27.096 flat angles C4'-P-C4' energy: -19.086 flat angles P-C4'-P energy: -16.507 tors. eta vs tors. theta energy: -30.529 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: 1 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -291.772517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.772517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.772517 (E_RNA) where: Base-Base interactions energy: -190.541 where: short stacking energy: -90.727 Base-Backbone interact. energy: -0.247 local terms energy: -100.984106 where: bonds (distance) C4'-P energy: -21.830 bonds (distance) P-C4' energy: -21.979 flat angles C4'-P-C4' energy: -22.766 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: -14.816 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -312.885220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.885220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.031890 (E_RNA) where: Base-Base interactions energy: -210.473 where: short stacking energy: -97.526 Base-Backbone interact. energy: -0.895 local terms energy: -101.664091 where: bonds (distance) C4'-P energy: -19.440 bonds (distance) P-C4' energy: -21.357 flat angles C4'-P-C4' energy: -22.360 flat angles P-C4'-P energy: -17.117 tors. eta vs tors. theta energy: -21.390 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -291.221616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.221616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.257600 (E_RNA) where: Base-Base interactions energy: -185.842 where: short stacking energy: -89.833 Base-Backbone interact. energy: 1.940 local terms energy: -107.355479 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -25.896 flat angles C4'-P-C4' energy: -26.741 flat angles P-C4'-P energy: -13.006 tors. eta vs tors. theta energy: -20.690 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -488.186353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.186353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.296033 (E_RNA) where: Base-Base interactions energy: -336.914 where: short stacking energy: -152.396 Base-Backbone interact. energy: -0.085 local terms energy: -151.296846 where: bonds (distance) C4'-P energy: -27.929 bonds (distance) P-C4' energy: -22.350 flat angles C4'-P-C4' energy: -30.202 flat angles P-C4'-P energy: -24.367 tors. eta vs tors. theta energy: -46.449 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: 8 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -494.710780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.710780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.734272 (E_RNA) where: Base-Base interactions energy: -338.405 where: short stacking energy: -155.410 Base-Backbone interact. energy: -0.041 local terms energy: -156.288406 where: bonds (distance) C4'-P energy: -27.230 bonds (distance) P-C4' energy: -28.560 flat angles C4'-P-C4' energy: -32.892 flat angles P-C4'-P energy: -19.475 tors. eta vs tors. theta energy: -48.130 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -486.613462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.613462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.638413 (E_RNA) where: Base-Base interactions energy: -339.268 where: short stacking energy: -158.058 Base-Backbone interact. energy: 0.144 local terms energy: -147.514002 where: bonds (distance) C4'-P energy: -21.683 bonds (distance) P-C4' energy: -26.938 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -44.978 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -469.690558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.690558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.896936 (E_RNA) where: Base-Base interactions energy: -320.968 where: short stacking energy: -144.637 Base-Backbone interact. energy: -0.171 local terms energy: -148.758109 where: bonds (distance) C4'-P energy: -24.866 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -28.419 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -44.808 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -414.609846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.609846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.626137 (E_RNA) where: Base-Base interactions energy: -278.845 where: short stacking energy: -137.387 Base-Backbone interact. energy: -0.164 local terms energy: -135.616755 where: bonds (distance) C4'-P energy: -24.564 bonds (distance) P-C4' energy: -28.326 flat angles C4'-P-C4' energy: -29.550 flat angles P-C4'-P energy: -16.344 tors. eta vs tors. theta energy: -36.833 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -406.161702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.161702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.218216 (E_RNA) where: Base-Base interactions energy: -267.491 where: short stacking energy: -125.180 Base-Backbone interact. energy: -0.063 local terms energy: -138.664215 where: bonds (distance) C4'-P energy: -21.917 bonds (distance) P-C4' energy: -26.586 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -22.219 tors. eta vs tors. theta energy: -37.503 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: 412 Temperature: 1.200000 Total energy: -356.301747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.301747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.459113 (E_RNA) where: Base-Base interactions energy: -242.173 where: short stacking energy: -107.827 Base-Backbone interact. energy: 0.121 local terms energy: -114.407279 where: bonds (distance) C4'-P energy: -25.454 bonds (distance) P-C4' energy: -17.007 flat angles C4'-P-C4' energy: -23.834 flat angles P-C4'-P energy: -16.527 tors. eta vs tors. theta energy: -31.586 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -309.775359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.775359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.975226 (E_RNA) where: Base-Base interactions energy: -204.476 where: short stacking energy: -95.001 Base-Backbone interact. energy: -1.214 local terms energy: -104.285154 where: bonds (distance) C4'-P energy: -20.947 bonds (distance) P-C4' energy: -19.369 flat angles C4'-P-C4' energy: -24.071 flat angles P-C4'-P energy: -21.826 tors. eta vs tors. theta energy: -18.072 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -312.387244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.387244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.455963 (E_RNA) where: Base-Base interactions energy: -204.663 where: short stacking energy: -87.585 Base-Backbone interact. energy: 0.142 local terms energy: -107.934371 where: bonds (distance) C4'-P energy: -18.349 bonds (distance) P-C4' energy: -29.371 flat angles C4'-P-C4' energy: -22.321 flat angles P-C4'-P energy: -16.261 tors. eta vs tors. theta energy: -21.632 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -304.427593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.427593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.436065 (E_RNA) where: Base-Base interactions energy: -187.634 where: short stacking energy: -78.825 Base-Backbone interact. energy: -0.194 local terms energy: -116.607850 where: bonds (distance) C4'-P energy: -22.107 bonds (distance) P-C4' energy: -29.074 flat angles C4'-P-C4' energy: -27.827 flat angles P-C4'-P energy: -17.452 tors. eta vs tors. theta energy: -20.148 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: 413 Temperature: 0.900000 Total energy: -490.714929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.714929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.789357 (E_RNA) where: Base-Base interactions energy: -334.683 where: short stacking energy: -156.692 Base-Backbone interact. energy: -0.286 local terms energy: -155.820881 where: bonds (distance) C4'-P energy: -28.505 bonds (distance) P-C4' energy: -26.032 flat angles C4'-P-C4' energy: -32.872 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -46.433 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: 413 Temperature: 0.950000 Total energy: -487.087818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.087818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.159554 (E_RNA) where: Base-Base interactions energy: -333.429 where: short stacking energy: -155.308 Base-Backbone interact. energy: -0.421 local terms energy: -153.309779 where: bonds (distance) C4'-P energy: -29.579 bonds (distance) P-C4' energy: -29.103 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -17.728 tors. eta vs tors. theta energy: -46.573 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: 8 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -475.768765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.768765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.796973 (E_RNA) where: Base-Base interactions energy: -333.909 where: short stacking energy: -154.351 Base-Backbone interact. energy: -0.051 local terms energy: -141.837414 where: bonds (distance) C4'-P energy: -22.449 bonds (distance) P-C4' energy: -28.595 flat angles C4'-P-C4' energy: -28.368 flat angles P-C4'-P energy: -17.291 tors. eta vs tors. theta energy: -45.134 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: 2 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -471.020359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.020359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.027626 (E_RNA) where: Base-Base interactions energy: -325.228 where: short stacking energy: -147.634 Base-Backbone interact. energy: 0.389 local terms energy: -146.188986 where: bonds (distance) C4'-P energy: -26.792 bonds (distance) P-C4' energy: -27.051 flat angles C4'-P-C4' energy: -27.627 flat angles P-C4'-P energy: -23.015 tors. eta vs tors. theta energy: -41.705 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: 413 Temperature: 1.100000 Total energy: -434.733335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.733335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.794459 (E_RNA) where: Base-Base interactions energy: -290.419 where: short stacking energy: -129.344 Base-Backbone interact. energy: -0.116 local terms energy: -144.258956 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -29.683 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -18.305 tors. eta vs tors. theta energy: -43.257 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -398.017151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.017151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.033840 (E_RNA) where: Base-Base interactions energy: -265.731 where: short stacking energy: -116.491 Base-Backbone interact. energy: -0.447 local terms energy: -131.855431 where: bonds (distance) C4'-P energy: -21.824 bonds (distance) P-C4' energy: -26.668 flat angles C4'-P-C4' energy: -29.722 flat angles P-C4'-P energy: -19.235 tors. eta vs tors. theta energy: -34.407 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: 9 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -408.254244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.254244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.306552 (E_RNA) where: Base-Base interactions energy: -267.563 where: short stacking energy: -117.345 Base-Backbone interact. energy: 0.140 local terms energy: -140.883149 where: bonds (distance) C4'-P energy: -29.077 bonds (distance) P-C4' energy: -25.388 flat angles C4'-P-C4' energy: -29.868 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -33.900 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: 413 Temperature: 1.250000 Total energy: -330.813887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.813887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.911142 (E_RNA) where: Base-Base interactions energy: -218.013 where: short stacking energy: -103.065 Base-Backbone interact. energy: -0.299 local terms energy: -112.599714 where: bonds (distance) C4'-P energy: -18.487 bonds (distance) P-C4' energy: -22.327 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -19.163 tors. eta vs tors. theta energy: -21.663 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: 7 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -326.247730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.247730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.461832 (E_RNA) where: Base-Base interactions energy: -211.052 where: short stacking energy: -95.182 Base-Backbone interact. energy: -0.963 local terms energy: -114.447346 where: bonds (distance) C4'-P energy: -28.210 bonds (distance) P-C4' energy: -19.948 flat angles C4'-P-C4' energy: -25.940 flat angles P-C4'-P energy: -15.403 tors. eta vs tors. theta energy: -24.946 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -304.424786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.424786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.894318 (E_RNA) where: Base-Base interactions energy: -204.133 where: short stacking energy: -81.248 Base-Backbone interact. energy: -0.530 local terms energy: -100.231192 where: bonds (distance) C4'-P energy: -24.539 bonds (distance) P-C4' energy: -19.714 flat angles C4'-P-C4' energy: -25.340 flat angles P-C4'-P energy: -14.566 tors. eta vs tors. theta energy: -16.072 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -490.624056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.624056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.793647 (E_RNA) where: Base-Base interactions energy: -333.006 where: short stacking energy: -149.794 Base-Backbone interact. energy: -1.019 local terms energy: -156.768894 where: bonds (distance) C4'-P energy: -30.932 bonds (distance) P-C4' energy: -27.245 flat angles C4'-P-C4' energy: -30.708 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -45.345 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -492.670417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.670417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.670417 (E_RNA) where: Base-Base interactions energy: -333.469 where: short stacking energy: -153.762 Base-Backbone interact. energy: -0.111 local terms energy: -159.089956 where: bonds (distance) C4'-P energy: -30.973 bonds (distance) P-C4' energy: -26.685 flat angles C4'-P-C4' energy: -31.998 flat angles P-C4'-P energy: -24.618 tors. eta vs tors. theta energy: -44.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -479.053480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.053480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.170325 (E_RNA) where: Base-Base interactions energy: -329.896 where: short stacking energy: -150.213 Base-Backbone interact. energy: 0.278 local terms energy: -149.552542 where: bonds (distance) C4'-P energy: -24.753 bonds (distance) P-C4' energy: -28.943 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -23.153 tors. eta vs tors. theta energy: -42.033 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: 2 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -459.714237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.714237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.754033 (E_RNA) where: Base-Base interactions energy: -310.841 where: short stacking energy: -140.735 Base-Backbone interact. energy: -0.265 local terms energy: -148.648186 where: bonds (distance) C4'-P energy: -28.588 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -32.023 flat angles P-C4'-P energy: -19.335 tors. eta vs tors. theta energy: -41.586 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: 6 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -412.582108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.582108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.582108 (E_RNA) where: Base-Base interactions energy: -286.107 where: short stacking energy: -128.127 Base-Backbone interact. energy: -0.079 local terms energy: -126.396019 where: bonds (distance) C4'-P energy: -23.061 bonds (distance) P-C4' energy: -24.852 flat angles C4'-P-C4' energy: -30.510 flat angles P-C4'-P energy: -16.414 tors. eta vs tors. theta energy: -31.558 Dist. restrs. and SS energy: -0.000 (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: 414 Temperature: 1.150000 Total energy: -419.920402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.920402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.011966 (E_RNA) where: Base-Base interactions energy: -277.388 where: short stacking energy: -119.888 Base-Backbone interact. energy: -0.437 local terms energy: -142.186780 where: bonds (distance) C4'-P energy: -22.797 bonds (distance) P-C4' energy: -28.876 flat angles C4'-P-C4' energy: -32.366 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -36.281 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -413.527140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.527140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.702891 (E_RNA) where: Base-Base interactions energy: -288.288 where: short stacking energy: -137.995 Base-Backbone interact. energy: -0.425 local terms energy: -124.990000 where: bonds (distance) C4'-P energy: -17.173 bonds (distance) P-C4' energy: -20.235 flat angles C4'-P-C4' energy: -25.896 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -39.069 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: 8, replica: 1 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -332.664071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.664071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.796778 (E_RNA) where: Base-Base interactions energy: -225.119 where: short stacking energy: -108.792 Base-Backbone interact. energy: -0.015 local terms energy: -107.662660 where: bonds (distance) C4'-P energy: -19.045 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -22.049 flat angles P-C4'-P energy: -12.816 tors. eta vs tors. theta energy: -27.134 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: 4 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -329.666757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.666757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.834451 (E_RNA) where: Base-Base interactions energy: -209.893 where: short stacking energy: -98.836 Base-Backbone interact. energy: -0.183 local terms energy: -119.758671 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -29.084 flat angles C4'-P-C4' energy: -28.328 flat angles P-C4'-P energy: -15.472 tors. eta vs tors. theta energy: -22.631 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: 7 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -318.334721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.334721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.528335 (E_RNA) where: Base-Base interactions energy: -206.413 where: short stacking energy: -97.333 Base-Backbone interact. energy: 0.168 local terms energy: -112.282721 where: bonds (distance) C4'-P energy: -18.624 bonds (distance) P-C4' energy: -27.157 flat angles C4'-P-C4' energy: -22.993 flat angles P-C4'-P energy: -17.139 tors. eta vs tors. theta energy: -26.370 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -489.219219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.219219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.257123 (E_RNA) where: Base-Base interactions energy: -340.367 where: short stacking energy: -151.713 Base-Backbone interact. energy: -0.072 local terms energy: -148.818018 where: bonds (distance) C4'-P energy: -26.021 bonds (distance) P-C4' energy: -28.515 flat angles C4'-P-C4' energy: -30.946 flat angles P-C4'-P energy: -18.812 tors. eta vs tors. theta energy: -44.524 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -488.252130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.252130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.304398 (E_RNA) where: Base-Base interactions energy: -334.723 where: short stacking energy: -147.712 Base-Backbone interact. energy: 0.380 local terms energy: -153.960799 where: bonds (distance) C4'-P energy: -26.163 bonds (distance) P-C4' energy: -24.167 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -26.696 tors. eta vs tors. theta energy: -45.357 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: 8 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -465.745155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.745155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.759940 (E_RNA) where: Base-Base interactions energy: -324.539 where: short stacking energy: -144.164 Base-Backbone interact. energy: -0.008 local terms energy: -141.212642 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -26.624 flat angles C4'-P-C4' energy: -28.076 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -43.126 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -409.829572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.829572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.859061 (E_RNA) where: Base-Base interactions energy: -283.038 where: short stacking energy: -127.186 Base-Backbone interact. energy: -0.098 local terms energy: -126.723431 where: bonds (distance) C4'-P energy: -28.779 bonds (distance) P-C4' energy: -25.296 flat angles C4'-P-C4' energy: -20.906 flat angles P-C4'-P energy: -19.609 tors. eta vs tors. theta energy: -32.134 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -415.128952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.128952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.158006 (E_RNA) where: Base-Base interactions energy: -280.572 where: short stacking energy: -124.161 Base-Backbone interact. energy: -1.118 local terms energy: -133.468341 where: bonds (distance) C4'-P energy: -20.950 bonds (distance) P-C4' energy: -25.921 flat angles C4'-P-C4' energy: -29.650 flat angles P-C4'-P energy: -18.904 tors. eta vs tors. theta energy: -38.044 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: 415 Temperature: 1.150000 Total energy: -413.475391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.475391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.609167 (E_RNA) where: Base-Base interactions energy: -270.587 where: short stacking energy: -129.884 Base-Backbone interact. energy: -0.503 local terms energy: -142.519318 where: bonds (distance) C4'-P energy: -28.050 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -19.033 tors. eta vs tors. theta energy: -38.770 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: 3 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -407.096188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.096188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.312459 (E_RNA) where: Base-Base interactions energy: -279.997 where: short stacking energy: -125.821 Base-Backbone interact. energy: -0.146 local terms energy: -127.169121 where: bonds (distance) C4'-P energy: -19.270 bonds (distance) P-C4' energy: -23.420 flat angles C4'-P-C4' energy: -29.292 flat angles P-C4'-P energy: -18.699 tors. eta vs tors. theta energy: -36.488 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -360.686060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.686060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.796834 (E_RNA) where: Base-Base interactions energy: -240.674 where: short stacking energy: -111.686 Base-Backbone interact. energy: -0.500 local terms energy: -119.622493 where: bonds (distance) C4'-P energy: -22.535 bonds (distance) P-C4' energy: -28.735 flat angles C4'-P-C4' energy: -27.973 flat angles P-C4'-P energy: -13.401 tors. eta vs tors. theta energy: -26.978 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: 415 Temperature: 1.300000 Total energy: -304.235787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.235787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.872598 (E_RNA) where: Base-Base interactions energy: -192.690 where: short stacking energy: -93.542 Base-Backbone interact. energy: -0.675 local terms energy: -111.507792 where: bonds (distance) C4'-P energy: -13.673 bonds (distance) P-C4' energy: -26.718 flat angles C4'-P-C4' energy: -29.355 flat angles P-C4'-P energy: -16.658 tors. eta vs tors. theta energy: -25.103 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -295.124929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.124929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.311505 (E_RNA) where: Base-Base interactions energy: -195.184 where: short stacking energy: -82.726 Base-Backbone interact. energy: -0.236 local terms energy: -99.891784 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -24.043 flat angles C4'-P-C4' energy: -18.927 flat angles P-C4'-P energy: -16.375 tors. eta vs tors. theta energy: -19.095 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: 416 Temperature: 0.900000 Total energy: -485.335824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.335824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.419181 (E_RNA) where: Base-Base interactions energy: -333.368 where: short stacking energy: -147.112 Base-Backbone interact. energy: -1.973 local terms energy: -150.077625 where: bonds (distance) C4'-P energy: -28.474 bonds (distance) P-C4' energy: -24.687 flat angles C4'-P-C4' energy: -30.471 flat angles P-C4'-P energy: -22.803 tors. eta vs tors. theta energy: -43.643 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: 5 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -477.922858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.922858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.925554 (E_RNA) where: Base-Base interactions energy: -333.929 where: short stacking energy: -153.507 Base-Backbone interact. energy: -0.154 local terms energy: -143.841956 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -25.150 flat angles C4'-P-C4' energy: -25.109 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -44.607 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: 8 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -463.052958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.052958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.137379 (E_RNA) where: Base-Base interactions energy: -314.143 where: short stacking energy: -141.441 Base-Backbone interact. energy: -0.094 local terms energy: -148.900075 where: bonds (distance) C4'-P energy: -25.517 bonds (distance) P-C4' energy: -29.269 flat angles C4'-P-C4' energy: -26.844 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: -46.709 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -438.690292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.690292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.872858 (E_RNA) where: Base-Base interactions energy: -303.404 where: short stacking energy: -126.708 Base-Backbone interact. energy: -0.631 local terms energy: -134.837410 where: bonds (distance) C4'-P energy: -27.732 bonds (distance) P-C4' energy: -22.368 flat angles C4'-P-C4' energy: -27.884 flat angles P-C4'-P energy: -20.688 tors. eta vs tors. theta energy: -36.165 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: 2 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -419.283362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.283362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.312890 (E_RNA) where: Base-Base interactions energy: -281.920 where: short stacking energy: -129.377 Base-Backbone interact. energy: -0.119 local terms energy: -137.274584 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -21.453 flat angles C4'-P-C4' energy: -28.980 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -37.190 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: 416 Temperature: 1.150000 Total energy: -413.678059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.678059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.785494 (E_RNA) where: Base-Base interactions energy: -277.802 where: short stacking energy: -125.771 Base-Backbone interact. energy: -0.219 local terms energy: -135.764661 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -27.191 flat angles C4'-P-C4' energy: -28.069 flat angles P-C4'-P energy: -22.163 tors. eta vs tors. theta energy: -32.488 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: 3 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -413.784882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.784882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.888556 (E_RNA) where: Base-Base interactions energy: -278.906 where: short stacking energy: -128.760 Base-Backbone interact. energy: -0.084 local terms energy: -134.898702 where: bonds (distance) C4'-P energy: -16.300 bonds (distance) P-C4' energy: -29.484 flat angles C4'-P-C4' energy: -27.164 flat angles P-C4'-P energy: -24.614 tors. eta vs tors. theta energy: -37.337 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: 416 Temperature: 1.250000 Total energy: -333.004645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.004645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.213157 (E_RNA) where: Base-Base interactions energy: -218.165 where: short stacking energy: -99.318 Base-Backbone interact. energy: -0.358 local terms energy: -114.690752 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -24.797 flat angles C4'-P-C4' energy: -27.439 flat angles P-C4'-P energy: -15.835 tors. eta vs tors. theta energy: -22.832 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -291.162058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.162058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.162058 (E_RNA) where: Base-Base interactions energy: -195.422 where: short stacking energy: -85.274 Base-Backbone interact. energy: -1.470 local terms energy: -94.270254 where: bonds (distance) C4'-P energy: -18.245 bonds (distance) P-C4' energy: -19.311 flat angles C4'-P-C4' energy: -28.433 flat angles P-C4'-P energy: -12.238 tors. eta vs tors. theta energy: -16.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -286.413581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.413581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.463108 (E_RNA) where: Base-Base interactions energy: -183.606 where: short stacking energy: -84.361 Base-Backbone interact. energy: -0.249 local terms energy: -102.607245 where: bonds (distance) C4'-P energy: -14.462 bonds (distance) P-C4' energy: -23.164 flat angles C4'-P-C4' energy: -24.114 flat angles P-C4'-P energy: -15.363 tors. eta vs tors. theta energy: -25.505 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -494.368646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.368646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.409920 (E_RNA) where: Base-Base interactions energy: -339.921 where: short stacking energy: -154.145 Base-Backbone interact. energy: -0.294 local terms energy: -154.194598 where: bonds (distance) C4'-P energy: -26.466 bonds (distance) P-C4' energy: -26.552 flat angles C4'-P-C4' energy: -34.288 flat angles P-C4'-P energy: -22.228 tors. eta vs tors. theta energy: -44.660 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -479.690379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.690379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.855604 (E_RNA) where: Base-Base interactions energy: -331.415 where: short stacking energy: -157.896 Base-Backbone interact. energy: -0.538 local terms energy: -147.902130 where: bonds (distance) C4'-P energy: -25.330 bonds (distance) P-C4' energy: -26.950 flat angles C4'-P-C4' energy: -29.363 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -43.850 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -474.975595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.975595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.992398 (E_RNA) where: Base-Base interactions energy: -325.501 where: short stacking energy: -146.855 Base-Backbone interact. energy: -0.023 local terms energy: -149.467584 where: bonds (distance) C4'-P energy: -25.443 bonds (distance) P-C4' energy: -28.599 flat angles C4'-P-C4' energy: -27.628 flat angles P-C4'-P energy: -23.624 tors. eta vs tors. theta energy: -44.173 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -424.014053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.014053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.194470 (E_RNA) where: Base-Base interactions energy: -281.421 where: short stacking energy: -135.964 Base-Backbone interact. energy: -0.376 local terms energy: -142.397145 where: bonds (distance) C4'-P energy: -20.863 bonds (distance) P-C4' energy: -28.841 flat angles C4'-P-C4' energy: -31.139 flat angles P-C4'-P energy: -22.191 tors. eta vs tors. theta energy: -39.363 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: 6 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -454.172855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.172855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.279715 (E_RNA) where: Base-Base interactions energy: -305.970 where: short stacking energy: -136.345 Base-Backbone interact. energy: -0.133 local terms energy: -148.177388 where: bonds (distance) C4'-P energy: -29.343 bonds (distance) P-C4' energy: -30.900 flat angles C4'-P-C4' energy: -27.323 flat angles P-C4'-P energy: -20.363 tors. eta vs tors. theta energy: -40.249 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -394.909139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.909139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.909139 (E_RNA) where: Base-Base interactions energy: -271.329 where: short stacking energy: -125.618 Base-Backbone interact. energy: -0.367 local terms energy: -123.212858 where: bonds (distance) C4'-P energy: -26.403 bonds (distance) P-C4' energy: -19.563 flat angles C4'-P-C4' energy: -28.683 flat angles P-C4'-P energy: -16.440 tors. eta vs tors. theta energy: -32.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -410.824044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.824044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.894931 (E_RNA) where: Base-Base interactions energy: -272.477 where: short stacking energy: -124.501 Base-Backbone interact. energy: -0.590 local terms energy: -137.827899 where: bonds (distance) C4'-P energy: -23.860 bonds (distance) P-C4' energy: -28.231 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -18.011 tors. eta vs tors. theta energy: -36.260 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -331.637644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.637644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.820547 (E_RNA) where: Base-Base interactions energy: -221.071 where: short stacking energy: -101.816 Base-Backbone interact. energy: -1.163 local terms energy: -109.586606 where: bonds (distance) C4'-P energy: -18.226 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -29.895 flat angles P-C4'-P energy: -14.601 tors. eta vs tors. theta energy: -22.043 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: 7 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -281.527627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.527627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.628778 (E_RNA) where: Base-Base interactions energy: -178.184 where: short stacking energy: -71.396 Base-Backbone interact. energy: -1.034 local terms energy: -102.410617 where: bonds (distance) C4'-P energy: -20.540 bonds (distance) P-C4' energy: -28.862 flat angles C4'-P-C4' energy: -24.215 flat angles P-C4'-P energy: -15.922 tors. eta vs tors. theta energy: -12.872 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: 4 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -285.263840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.263840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.467887 (E_RNA) where: Base-Base interactions energy: -186.298 where: short stacking energy: -84.485 Base-Backbone interact. energy: -0.899 local terms energy: -98.271443 where: bonds (distance) C4'-P energy: -15.725 bonds (distance) P-C4' energy: -21.631 flat angles C4'-P-C4' energy: -21.568 flat angles P-C4'-P energy: -18.121 tors. eta vs tors. theta energy: -21.226 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -503.716688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.716688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.716688 (E_RNA) where: Base-Base interactions energy: -343.547 where: short stacking energy: -155.465 Base-Backbone interact. energy: -0.010 local terms energy: -160.158942 where: bonds (distance) C4'-P energy: -25.122 bonds (distance) P-C4' energy: -28.305 flat angles C4'-P-C4' energy: -34.592 flat angles P-C4'-P energy: -23.989 tors. eta vs tors. theta energy: -48.152 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -475.205468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.205468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.243726 (E_RNA) where: Base-Base interactions energy: -325.227 where: short stacking energy: -148.643 Base-Backbone interact. energy: -0.640 local terms energy: -149.377460 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -28.187 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -23.923 tors. eta vs tors. theta energy: -42.789 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: 418 Temperature: 1.000000 Total energy: -470.379544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.379544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.404599 (E_RNA) where: Base-Base interactions energy: -331.524 where: short stacking energy: -154.656 Base-Backbone interact. energy: -0.176 local terms energy: -138.704002 where: bonds (distance) C4'-P energy: -23.087 bonds (distance) P-C4' energy: -26.627 flat angles C4'-P-C4' energy: -27.195 flat angles P-C4'-P energy: -17.911 tors. eta vs tors. theta energy: -43.885 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -435.190845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.190845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.209039 (E_RNA) where: Base-Base interactions energy: -294.898 where: short stacking energy: -131.457 Base-Backbone interact. energy: -1.313 local terms energy: -138.998083 where: bonds (distance) C4'-P energy: -25.321 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -27.554 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: -38.972 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -463.041061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.041061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.128527 (E_RNA) where: Base-Base interactions energy: -322.042 where: short stacking energy: -146.898 Base-Backbone interact. energy: -0.012 local terms energy: -141.074870 where: bonds (distance) C4'-P energy: -25.053 bonds (distance) P-C4' energy: -26.702 flat angles C4'-P-C4' energy: -28.833 flat angles P-C4'-P energy: -19.592 tors. eta vs tors. theta energy: -40.894 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: 6, replica: 3 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -408.945808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.945808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.958386 (E_RNA) where: Base-Base interactions energy: -281.265 where: short stacking energy: -138.409 Base-Backbone interact. energy: -0.022 local terms energy: -127.671343 where: bonds (distance) C4'-P energy: -16.680 bonds (distance) P-C4' energy: -25.596 flat angles C4'-P-C4' energy: -26.042 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -38.800 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -380.907887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.907887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.912926 (E_RNA) where: Base-Base interactions energy: -271.239 where: short stacking energy: -117.941 Base-Backbone interact. energy: -1.213 local terms energy: -108.461199 where: bonds (distance) C4'-P energy: -18.164 bonds (distance) P-C4' energy: -23.856 flat angles C4'-P-C4' energy: -21.705 flat angles P-C4'-P energy: -17.200 tors. eta vs tors. theta energy: -27.536 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: 1 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -332.225769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.225769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.231803 (E_RNA) where: Base-Base interactions energy: -211.349 where: short stacking energy: -86.872 Base-Backbone interact. energy: 0.048 local terms energy: -120.930763 where: bonds (distance) C4'-P energy: -26.478 bonds (distance) P-C4' energy: -32.514 flat angles C4'-P-C4' energy: -24.146 flat angles P-C4'-P energy: -11.910 tors. eta vs tors. theta energy: -25.884 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: 4 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -272.236227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.236227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.459758 (E_RNA) where: Base-Base interactions energy: -178.532 where: short stacking energy: -72.298 Base-Backbone interact. energy: -0.169 local terms energy: -93.759231 where: bonds (distance) C4'-P energy: -28.449 bonds (distance) P-C4' energy: -25.706 flat angles C4'-P-C4' energy: -15.228 flat angles P-C4'-P energy: -14.745 tors. eta vs tors. theta energy: -9.632 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: 7 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -264.852746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.852746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.935315 (E_RNA) where: Base-Base interactions energy: -170.181 where: short stacking energy: -79.983 Base-Backbone interact. energy: -0.381 local terms energy: -94.372920 where: bonds (distance) C4'-P energy: -18.760 bonds (distance) P-C4' energy: -24.838 flat angles C4'-P-C4' energy: -22.798 flat angles P-C4'-P energy: -9.927 tors. eta vs tors. theta energy: -18.050 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: 8 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -496.872588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.872588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.931490 (E_RNA) where: Base-Base interactions energy: -334.619 where: short stacking energy: -162.411 Base-Backbone interact. energy: -0.024 local terms energy: -162.288996 where: bonds (distance) C4'-P energy: -31.461 bonds (distance) P-C4' energy: -26.066 flat angles C4'-P-C4' energy: -32.325 flat angles P-C4'-P energy: -25.956 tors. eta vs tors. theta energy: -46.481 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: 419 Temperature: 0.950000 Total energy: -464.567558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.567558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.567558 (E_RNA) where: Base-Base interactions energy: -322.564 where: short stacking energy: -143.306 Base-Backbone interact. energy: -0.353 local terms energy: -141.650489 where: bonds (distance) C4'-P energy: -21.919 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -32.540 flat angles P-C4'-P energy: -20.493 tors. eta vs tors. theta energy: -39.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -472.876540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.876540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.924178 (E_RNA) where: Base-Base interactions energy: -326.280 where: short stacking energy: -152.111 Base-Backbone interact. energy: -0.001 local terms energy: -146.642686 where: bonds (distance) C4'-P energy: -20.122 bonds (distance) P-C4' energy: -28.058 flat angles C4'-P-C4' energy: -30.167 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -44.980 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: 6 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -475.241530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.241530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.400836 (E_RNA) where: Base-Base interactions energy: -328.850 where: short stacking energy: -152.525 Base-Backbone interact. energy: -0.626 local terms energy: -145.924617 where: bonds (distance) C4'-P energy: -26.588 bonds (distance) P-C4' energy: -29.626 flat angles C4'-P-C4' energy: -27.971 flat angles P-C4'-P energy: -16.632 tors. eta vs tors. theta energy: -45.107 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -400.807756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.807756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.808638 (E_RNA) where: Base-Base interactions energy: -277.088 where: short stacking energy: -124.705 Base-Backbone interact. energy: -0.143 local terms energy: -123.577625 where: bonds (distance) C4'-P energy: -19.721 bonds (distance) P-C4' energy: -25.186 flat angles C4'-P-C4' energy: -25.581 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -30.079 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -376.990059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.990059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.032606 (E_RNA) where: Base-Base interactions energy: -248.286 where: short stacking energy: -116.936 Base-Backbone interact. energy: -0.662 local terms energy: -128.084353 where: bonds (distance) C4'-P energy: -26.597 bonds (distance) P-C4' energy: -27.484 flat angles C4'-P-C4' energy: -28.610 flat angles P-C4'-P energy: -13.929 tors. eta vs tors. theta energy: -31.464 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -402.120329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.120329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.153819 (E_RNA) where: Base-Base interactions energy: -281.685 where: short stacking energy: -129.674 Base-Backbone interact. energy: -0.014 local terms energy: -120.454798 where: bonds (distance) C4'-P energy: -21.936 bonds (distance) P-C4' energy: -21.141 flat angles C4'-P-C4' energy: -29.396 flat angles P-C4'-P energy: -13.018 tors. eta vs tors. theta energy: -34.964 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -329.654495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.654495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.654544 (E_RNA) where: Base-Base interactions energy: -222.349 where: short stacking energy: -100.307 Base-Backbone interact. energy: -0.070 local terms energy: -107.236238 where: bonds (distance) C4'-P energy: -19.602 bonds (distance) P-C4' energy: -22.578 flat angles C4'-P-C4' energy: -25.187 flat angles P-C4'-P energy: -16.322 tors. eta vs tors. theta energy: -23.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -277.450402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.450402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.484472 (E_RNA) where: Base-Base interactions energy: -174.698 where: short stacking energy: -74.436 Base-Backbone interact. energy: -0.661 local terms energy: -102.125337 where: bonds (distance) C4'-P energy: -25.031 bonds (distance) P-C4' energy: -20.071 flat angles C4'-P-C4' energy: -25.944 flat angles P-C4'-P energy: -17.824 tors. eta vs tors. theta energy: -13.256 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -299.083581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.083581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.243991 (E_RNA) where: Base-Base interactions energy: -186.843 where: short stacking energy: -84.668 Base-Backbone interact. energy: 1.858 local terms energy: -114.258734 where: bonds (distance) C4'-P energy: -25.706 bonds (distance) P-C4' energy: -30.095 flat angles C4'-P-C4' energy: -28.527 flat angles P-C4'-P energy: -9.676 tors. eta vs tors. theta energy: -20.253 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -472.897301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.897301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.924803 (E_RNA) where: Base-Base interactions energy: -325.063 where: short stacking energy: -150.860 Base-Backbone interact. energy: -0.218 local terms energy: -147.644054 where: bonds (distance) C4'-P energy: -28.730 bonds (distance) P-C4' energy: -29.006 flat angles C4'-P-C4' energy: -28.500 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -40.037 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: 8 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -486.230573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.230573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.328112 (E_RNA) where: Base-Base interactions energy: -331.214 where: short stacking energy: -152.436 Base-Backbone interact. energy: -2.854 local terms energy: -152.260291 where: bonds (distance) C4'-P energy: -20.524 bonds (distance) P-C4' energy: -29.420 flat angles C4'-P-C4' energy: -32.398 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -48.296 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: 10 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -483.846856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.846856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.855922 (E_RNA) where: Base-Base interactions energy: -330.503 where: short stacking energy: -152.760 Base-Backbone interact. energy: -0.075 local terms energy: -153.277806 where: bonds (distance) C4'-P energy: -25.153 bonds (distance) P-C4' energy: -30.139 flat angles C4'-P-C4' energy: -29.637 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -44.660 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: 6 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -470.758470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.758470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.758470 (E_RNA) where: Base-Base interactions energy: -318.717 where: short stacking energy: -146.030 Base-Backbone interact. energy: -0.017 local terms energy: -152.024021 where: bonds (distance) C4'-P energy: -27.376 bonds (distance) P-C4' energy: -30.719 flat angles C4'-P-C4' energy: -27.065 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -44.353 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -418.207450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.207450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.281251 (E_RNA) where: Base-Base interactions energy: -280.733 where: short stacking energy: -131.804 Base-Backbone interact. energy: -0.130 local terms energy: -137.417470 where: bonds (distance) C4'-P energy: -24.801 bonds (distance) P-C4' energy: -22.591 flat angles C4'-P-C4' energy: -28.291 flat angles P-C4'-P energy: -22.444 tors. eta vs tors. theta energy: -39.291 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: 420 Temperature: 1.150000 Total energy: -434.849716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.849716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.930586 (E_RNA) where: Base-Base interactions energy: -290.990 where: short stacking energy: -140.034 Base-Backbone interact. energy: -0.082 local terms energy: -143.858531 where: bonds (distance) C4'-P energy: -26.812 bonds (distance) P-C4' energy: -26.002 flat angles C4'-P-C4' energy: -29.690 flat angles P-C4'-P energy: -17.985 tors. eta vs tors. theta energy: -43.369 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: 420 Temperature: 1.200000 Total energy: -356.538717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.538717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.541883 (E_RNA) where: Base-Base interactions energy: -235.157 where: short stacking energy: -104.672 Base-Backbone interact. energy: -0.326 local terms energy: -121.059523 where: bonds (distance) C4'-P energy: -25.790 bonds (distance) P-C4' energy: -27.319 flat angles C4'-P-C4' energy: -27.697 flat angles P-C4'-P energy: -13.959 tors. eta vs tors. theta energy: -26.295 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -315.899646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.899646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.975846 (E_RNA) where: Base-Base interactions energy: -216.006 where: short stacking energy: -91.423 Base-Backbone interact. energy: -0.281 local terms energy: -99.689346 where: bonds (distance) C4'-P energy: -21.218 bonds (distance) P-C4' energy: -20.133 flat angles C4'-P-C4' energy: -25.683 flat angles P-C4'-P energy: -14.950 tors. eta vs tors. theta energy: -17.706 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: 420 Temperature: 1.300000 Total energy: -281.616886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.616886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.875584 (E_RNA) where: Base-Base interactions energy: -189.650 where: short stacking energy: -90.363 Base-Backbone interact. energy: 1.065 local terms energy: -93.291046 where: bonds (distance) C4'-P energy: -19.132 bonds (distance) P-C4' energy: -20.544 flat angles C4'-P-C4' energy: -19.808 flat angles P-C4'-P energy: -10.527 tors. eta vs tors. theta energy: -23.280 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -281.364205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.364205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.512464 (E_RNA) where: Base-Base interactions energy: -196.621 where: short stacking energy: -77.001 Base-Backbone interact. energy: 0.366 local terms energy: -85.257613 where: bonds (distance) C4'-P energy: -20.368 bonds (distance) P-C4' energy: -17.723 flat angles C4'-P-C4' energy: -24.558 flat angles P-C4'-P energy: -12.423 tors. eta vs tors. theta energy: -10.186 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -479.720182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.720182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.853071 (E_RNA) where: Base-Base interactions energy: -324.013 where: short stacking energy: -148.379 Base-Backbone interact. energy: -0.663 local terms energy: -155.177047 where: bonds (distance) C4'-P energy: -29.409 bonds (distance) P-C4' energy: -32.328 flat angles C4'-P-C4' energy: -29.911 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -41.746 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -488.852615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.852615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.868427 (E_RNA) where: Base-Base interactions energy: -334.357 where: short stacking energy: -156.988 Base-Backbone interact. energy: -0.008 local terms energy: -154.503513 where: bonds (distance) C4'-P energy: -27.297 bonds (distance) P-C4' energy: -27.134 flat angles C4'-P-C4' energy: -33.186 flat angles P-C4'-P energy: -23.021 tors. eta vs tors. theta energy: -43.867 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -470.687612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.687612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.782331 (E_RNA) where: Base-Base interactions energy: -324.745 where: short stacking energy: -139.968 Base-Backbone interact. energy: -0.283 local terms energy: -145.753641 where: bonds (distance) C4'-P energy: -27.940 bonds (distance) P-C4' energy: -24.784 flat angles C4'-P-C4' energy: -26.858 flat angles P-C4'-P energy: -24.043 tors. eta vs tors. theta energy: -42.129 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: 421 Temperature: 1.050000 Total energy: -462.901572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.901572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.901572 (E_RNA) where: Base-Base interactions energy: -315.859 where: short stacking energy: -142.472 Base-Backbone interact. energy: -0.038 local terms energy: -147.004953 where: bonds (distance) C4'-P energy: -26.270 bonds (distance) P-C4' energy: -30.936 flat angles C4'-P-C4' energy: -26.964 flat angles P-C4'-P energy: -18.602 tors. eta vs tors. theta energy: -44.233 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: 9 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -419.755906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.755906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.816556 (E_RNA) where: Base-Base interactions energy: -272.008 where: short stacking energy: -130.576 Base-Backbone interact. energy: -0.019 local terms energy: -147.789911 where: bonds (distance) C4'-P energy: -29.585 bonds (distance) P-C4' energy: -29.804 flat angles C4'-P-C4' energy: -25.300 flat angles P-C4'-P energy: -20.363 tors. eta vs tors. theta energy: -42.738 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -449.200358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.200358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.234233 (E_RNA) where: Base-Base interactions energy: -307.900 where: short stacking energy: -151.218 Base-Backbone interact. energy: -0.000 local terms energy: -141.333761 where: bonds (distance) C4'-P energy: -24.080 bonds (distance) P-C4' energy: -26.540 flat angles C4'-P-C4' energy: -28.440 flat angles P-C4'-P energy: -19.815 tors. eta vs tors. theta energy: -42.459 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: 421 Temperature: 1.200000 Total energy: -343.558118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.558118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.560235 (E_RNA) where: Base-Base interactions energy: -229.509 where: short stacking energy: -107.744 Base-Backbone interact. energy: -0.694 local terms energy: -113.356959 where: bonds (distance) C4'-P energy: -17.531 bonds (distance) P-C4' energy: -25.884 flat angles C4'-P-C4' energy: -28.661 flat angles P-C4'-P energy: -19.451 tors. eta vs tors. theta energy: -21.830 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: 1 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -313.643066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.643066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.776480 (E_RNA) where: Base-Base interactions energy: -203.977 where: short stacking energy: -90.787 Base-Backbone interact. energy: -0.401 local terms energy: -109.398499 where: bonds (distance) C4'-P energy: -24.462 bonds (distance) P-C4' energy: -27.710 flat angles C4'-P-C4' energy: -19.642 flat angles P-C4'-P energy: -13.432 tors. eta vs tors. theta energy: -24.153 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: 4 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -276.540293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.540293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.540293 (E_RNA) where: Base-Base interactions energy: -181.966 where: short stacking energy: -81.422 Base-Backbone interact. energy: -0.022 local terms energy: -94.552322 where: bonds (distance) C4'-P energy: -25.744 bonds (distance) P-C4' energy: -25.791 flat angles C4'-P-C4' energy: -17.343 flat angles P-C4'-P energy: -12.632 tors. eta vs tors. theta energy: -13.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -309.621440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.621440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.742819 (E_RNA) where: Base-Base interactions energy: -199.106 where: short stacking energy: -91.147 Base-Backbone interact. energy: -0.092 local terms energy: -110.544761 where: bonds (distance) C4'-P energy: -20.845 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -22.930 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -21.672 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: 5 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -483.233439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.233439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.305780 (E_RNA) where: Base-Base interactions energy: -333.777 where: short stacking energy: -152.908 Base-Backbone interact. energy: -0.609 local terms energy: -148.919329 where: bonds (distance) C4'-P energy: -28.290 bonds (distance) P-C4' energy: -26.496 flat angles C4'-P-C4' energy: -32.379 flat angles P-C4'-P energy: -20.947 tors. eta vs tors. theta energy: -40.807 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: 10 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -485.607862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.607862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.631523 (E_RNA) where: Base-Base interactions energy: -328.524 where: short stacking energy: -155.706 Base-Backbone interact. energy: -1.154 local terms energy: -155.953350 where: bonds (distance) C4'-P energy: -29.595 bonds (distance) P-C4' energy: -26.878 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -22.651 tors. eta vs tors. theta energy: -45.450 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -473.491407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.491407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.709992 (E_RNA) where: Base-Base interactions energy: -329.824 where: short stacking energy: -149.755 Base-Backbone interact. energy: -0.346 local terms energy: -143.539915 where: bonds (distance) C4'-P energy: -28.789 bonds (distance) P-C4' energy: -21.787 flat angles C4'-P-C4' energy: -27.251 flat angles P-C4'-P energy: -22.765 tors. eta vs tors. theta energy: -42.947 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -463.715557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.715557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.007789 (E_RNA) where: Base-Base interactions energy: -324.550 where: short stacking energy: -151.147 Base-Backbone interact. energy: -0.016 local terms energy: -139.441918 where: bonds (distance) C4'-P energy: -26.221 bonds (distance) P-C4' energy: -21.140 flat angles C4'-P-C4' energy: -30.024 flat angles P-C4'-P energy: -19.800 tors. eta vs tors. theta energy: -42.256 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -456.252635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.252635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.282714 (E_RNA) where: Base-Base interactions energy: -307.864 where: short stacking energy: -146.721 Base-Backbone interact. energy: -1.149 local terms energy: -147.268925 where: bonds (distance) C4'-P energy: -22.433 bonds (distance) P-C4' energy: -23.037 flat angles C4'-P-C4' energy: -33.664 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -45.861 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: 422 Temperature: 1.150000 Total energy: -425.212952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.212952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.264022 (E_RNA) where: Base-Base interactions energy: -294.790 where: short stacking energy: -133.817 Base-Backbone interact. energy: -0.580 local terms energy: -129.894124 where: bonds (distance) C4'-P energy: -21.367 bonds (distance) P-C4' energy: -24.036 flat angles C4'-P-C4' energy: -29.162 flat angles P-C4'-P energy: -19.923 tors. eta vs tors. theta energy: -35.407 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: 3 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -342.692391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.692391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.944497 (E_RNA) where: Base-Base interactions energy: -226.727 where: short stacking energy: -111.680 Base-Backbone interact. energy: 0.105 local terms energy: -116.322127 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -21.310 flat angles C4'-P-C4' energy: -24.602 flat angles P-C4'-P energy: -14.081 tors. eta vs tors. theta energy: -29.932 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -290.073310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.073310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.135878 (E_RNA) where: Base-Base interactions energy: -183.386 where: short stacking energy: -85.905 Base-Backbone interact. energy: 0.723 local terms energy: -107.472901 where: bonds (distance) C4'-P energy: -27.667 bonds (distance) P-C4' energy: -28.122 flat angles C4'-P-C4' energy: -22.992 flat angles P-C4'-P energy: -14.536 tors. eta vs tors. theta energy: -14.155 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -321.572993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.572993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.805744 (E_RNA) where: Base-Base interactions energy: -213.744 where: short stacking energy: -102.242 Base-Backbone interact. energy: -0.176 local terms energy: -107.886039 where: bonds (distance) C4'-P energy: -16.678 bonds (distance) P-C4' energy: -28.199 flat angles C4'-P-C4' energy: -23.587 flat angles P-C4'-P energy: -14.165 tors. eta vs tors. theta energy: -25.257 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: 4 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -280.338882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.338882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.503874 (E_RNA) where: Base-Base interactions energy: -179.624 where: short stacking energy: -87.907 Base-Backbone interact. energy: -1.041 local terms energy: -99.839227 where: bonds (distance) C4'-P energy: -17.964 bonds (distance) P-C4' energy: -26.083 flat angles C4'-P-C4' energy: -26.075 flat angles P-C4'-P energy: -13.777 tors. eta vs tors. theta energy: -15.940 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: 5 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -476.706203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.706203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.743262 (E_RNA) where: Base-Base interactions energy: -332.329 where: short stacking energy: -151.573 Base-Backbone interact. energy: -0.297 local terms energy: -144.117224 where: bonds (distance) C4'-P energy: -22.958 bonds (distance) P-C4' energy: -27.025 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -23.642 tors. eta vs tors. theta energy: -41.011 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -480.030636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.030636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.063713 (E_RNA) where: Base-Base interactions energy: -326.620 where: short stacking energy: -149.099 Base-Backbone interact. energy: -0.103 local terms energy: -153.340851 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -32.043 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -45.752 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: 423 Temperature: 1.000000 Total energy: -468.634810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.634810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.654137 (E_RNA) where: Base-Base interactions energy: -320.558 where: short stacking energy: -145.398 Base-Backbone interact. energy: -0.025 local terms energy: -148.071125 where: bonds (distance) C4'-P energy: -25.797 bonds (distance) P-C4' energy: -30.496 flat angles C4'-P-C4' energy: -29.787 flat angles P-C4'-P energy: -18.547 tors. eta vs tors. theta energy: -43.444 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -462.681353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.681353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.845167 (E_RNA) where: Base-Base interactions energy: -316.992 where: short stacking energy: -148.594 Base-Backbone interact. energy: -0.241 local terms energy: -145.612290 where: bonds (distance) C4'-P energy: -25.319 bonds (distance) P-C4' energy: -24.395 flat angles C4'-P-C4' energy: -30.444 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: -44.188 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: 8 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -442.548060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.548060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.602047 (E_RNA) where: Base-Base interactions energy: -297.759 where: short stacking energy: -129.745 Base-Backbone interact. energy: -0.678 local terms energy: -144.164689 where: bonds (distance) C4'-P energy: -29.875 bonds (distance) P-C4' energy: -24.534 flat angles C4'-P-C4' energy: -29.765 flat angles P-C4'-P energy: -20.149 tors. eta vs tors. theta energy: -39.843 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -404.858451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.858451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.896989 (E_RNA) where: Base-Base interactions energy: -281.374 where: short stacking energy: -127.792 Base-Backbone interact. energy: -0.470 local terms energy: -123.052524 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -24.929 flat angles C4'-P-C4' energy: -25.558 flat angles P-C4'-P energy: -16.986 tors. eta vs tors. theta energy: -30.733 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: 3 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -347.553874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.553874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.628451 (E_RNA) where: Base-Base interactions energy: -234.338 where: short stacking energy: -113.847 Base-Backbone interact. energy: 1.802 local terms energy: -115.091773 where: bonds (distance) C4'-P energy: -21.468 bonds (distance) P-C4' energy: -20.149 flat angles C4'-P-C4' energy: -22.540 flat angles P-C4'-P energy: -20.260 tors. eta vs tors. theta energy: -30.674 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -320.826268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.826268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.203169 (E_RNA) where: Base-Base interactions energy: -201.593 where: short stacking energy: -97.606 Base-Backbone interact. energy: -0.392 local terms energy: -119.218048 where: bonds (distance) C4'-P energy: -21.649 bonds (distance) P-C4' energy: -23.454 flat angles C4'-P-C4' energy: -28.249 flat angles P-C4'-P energy: -20.365 tors. eta vs tors. theta energy: -25.501 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: 9, replica: 1 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -294.980132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.980132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.188076 (E_RNA) where: Base-Base interactions energy: -208.550 where: short stacking energy: -86.181 Base-Backbone interact. energy: -0.370 local terms energy: -86.267703 where: bonds (distance) C4'-P energy: -21.543 bonds (distance) P-C4' energy: -22.904 flat angles C4'-P-C4' energy: -19.473 flat angles P-C4'-P energy: -9.562 tors. eta vs tors. theta energy: -12.785 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -289.018904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.018904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.970686 (E_RNA) where: Base-Base interactions energy: -178.727 where: short stacking energy: -83.180 Base-Backbone interact. energy: -0.570 local terms energy: -110.673618 where: bonds (distance) C4'-P energy: -28.402 bonds (distance) P-C4' energy: -25.884 flat angles C4'-P-C4' energy: -26.168 flat angles P-C4'-P energy: -10.276 tors. eta vs tors. theta energy: -19.944 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -490.920855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.920855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.926799 (E_RNA) where: Base-Base interactions energy: -338.478 where: short stacking energy: -147.417 Base-Backbone interact. energy: 0.436 local terms energy: -152.884629 where: bonds (distance) C4'-P energy: -24.288 bonds (distance) P-C4' energy: -23.699 flat angles C4'-P-C4' energy: -35.129 flat angles P-C4'-P energy: -26.395 tors. eta vs tors. theta energy: -43.373 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: 2, replica: 10 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -484.844996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.844996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.949927 (E_RNA) where: Base-Base interactions energy: -334.056 where: short stacking energy: -163.737 Base-Backbone interact. energy: -0.005 local terms energy: -150.889517 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -28.808 flat angles C4'-P-C4' energy: -30.287 flat angles P-C4'-P energy: -23.738 tors. eta vs tors. theta energy: -45.970 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: 2 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -474.756642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.756642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.829751 (E_RNA) where: Base-Base interactions energy: -332.359 where: short stacking energy: -158.060 Base-Backbone interact. energy: -0.065 local terms energy: -142.405499 where: bonds (distance) C4'-P energy: -14.538 bonds (distance) P-C4' energy: -31.045 flat angles C4'-P-C4' energy: -30.196 flat angles P-C4'-P energy: -20.365 tors. eta vs tors. theta energy: -46.261 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -467.668832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.668832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.772862 (E_RNA) where: Base-Base interactions energy: -324.304 where: short stacking energy: -155.350 Base-Backbone interact. energy: -0.004 local terms energy: -143.464157 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -30.744 flat angles C4'-P-C4' energy: -28.545 flat angles P-C4'-P energy: -16.003 tors. eta vs tors. theta energy: -46.121 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: 8 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -455.128752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.128752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.173485 (E_RNA) where: Base-Base interactions energy: -312.192 where: short stacking energy: -140.533 Base-Backbone interact. energy: -0.029 local terms energy: -142.951824 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -28.043 flat angles C4'-P-C4' energy: -28.781 flat angles P-C4'-P energy: -19.150 tors. eta vs tors. theta energy: -42.941 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -401.818000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.818000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.179668 (E_RNA) where: Base-Base interactions energy: -278.106 where: short stacking energy: -127.174 Base-Backbone interact. energy: -0.035 local terms energy: -124.038570 where: bonds (distance) C4'-P energy: -25.450 bonds (distance) P-C4' energy: -18.598 flat angles C4'-P-C4' energy: -24.281 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: -34.637 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -361.794893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.794893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.894439 (E_RNA) where: Base-Base interactions energy: -239.140 where: short stacking energy: -111.648 Base-Backbone interact. energy: 0.436 local terms energy: -123.190303 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -21.543 flat angles C4'-P-C4' energy: -28.909 flat angles P-C4'-P energy: -15.774 tors. eta vs tors. theta energy: -31.475 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: 7 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -352.427080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.427080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.498905 (E_RNA) where: Base-Base interactions energy: -229.066 where: short stacking energy: -95.737 Base-Backbone interact. energy: -0.247 local terms energy: -123.186363 where: bonds (distance) C4'-P energy: -27.922 bonds (distance) P-C4' energy: -25.746 flat angles C4'-P-C4' energy: -28.249 flat angles P-C4'-P energy: -12.143 tors. eta vs tors. theta energy: -29.127 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: 424 Temperature: 1.300000 Total energy: -299.652766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.652766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.833668 (E_RNA) where: Base-Base interactions energy: -195.637 where: short stacking energy: -85.361 Base-Backbone interact. energy: -0.725 local terms energy: -103.471864 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -23.186 flat angles C4'-P-C4' energy: -17.898 flat angles P-C4'-P energy: -17.104 tors. eta vs tors. theta energy: -21.603 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -271.340444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.340444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.353822 (E_RNA) where: Base-Base interactions energy: -164.045 where: short stacking energy: -66.695 Base-Backbone interact. energy: -0.184 local terms energy: -107.124838 where: bonds (distance) C4'-P energy: -24.499 bonds (distance) P-C4' energy: -28.412 flat angles C4'-P-C4' energy: -22.982 flat angles P-C4'-P energy: -18.121 tors. eta vs tors. theta energy: -13.112 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -481.606709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.606709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.672392 (E_RNA) where: Base-Base interactions energy: -329.123 where: short stacking energy: -148.679 Base-Backbone interact. energy: -0.334 local terms energy: -152.214756 where: bonds (distance) C4'-P energy: -29.525 bonds (distance) P-C4' energy: -26.180 flat angles C4'-P-C4' energy: -32.386 flat angles P-C4'-P energy: -19.299 tors. eta vs tors. theta energy: -44.826 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -483.391106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.391106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.586110 (E_RNA) where: Base-Base interactions energy: -332.053 where: short stacking energy: -156.053 Base-Backbone interact. energy: -0.295 local terms energy: -151.238098 where: bonds (distance) C4'-P energy: -27.371 bonds (distance) P-C4' energy: -24.554 flat angles C4'-P-C4' energy: -33.257 flat angles P-C4'-P energy: -22.249 tors. eta vs tors. theta energy: -43.808 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -468.827574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.827574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.958272 (E_RNA) where: Base-Base interactions energy: -325.234 where: short stacking energy: -146.656 Base-Backbone interact. energy: 0.197 local terms energy: -143.921469 where: bonds (distance) C4'-P energy: -21.932 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -29.912 flat angles P-C4'-P energy: -22.932 tors. eta vs tors. theta energy: -43.142 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: 8 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -468.456546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.456546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.460362 (E_RNA) where: Base-Base interactions energy: -323.353 where: short stacking energy: -150.962 Base-Backbone interact. energy: 0.348 local terms energy: -145.455135 where: bonds (distance) C4'-P energy: -19.523 bonds (distance) P-C4' energy: -30.452 flat angles C4'-P-C4' energy: -31.473 flat angles P-C4'-P energy: -18.790 tors. eta vs tors. theta energy: -45.217 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: 6 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -455.703335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.703335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.994991 (E_RNA) where: Base-Base interactions energy: -315.401 where: short stacking energy: -138.721 Base-Backbone interact. energy: -0.054 local terms energy: -140.540170 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -20.706 flat angles C4'-P-C4' energy: -32.031 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -43.077 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -402.414964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.414964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.437939 (E_RNA) where: Base-Base interactions energy: -273.287 where: short stacking energy: -125.789 Base-Backbone interact. energy: 0.002 local terms energy: -129.153095 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -20.711 flat angles C4'-P-C4' energy: -32.938 flat angles P-C4'-P energy: -17.134 tors. eta vs tors. theta energy: -37.526 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -335.973216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.973216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.973216 (E_RNA) where: Base-Base interactions energy: -228.745 where: short stacking energy: -101.542 Base-Backbone interact. energy: -0.437 local terms energy: -106.790567 where: bonds (distance) C4'-P energy: -23.194 bonds (distance) P-C4' energy: -19.972 flat angles C4'-P-C4' energy: -26.873 flat angles P-C4'-P energy: -12.598 tors. eta vs tors. theta energy: -24.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -337.722138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.722138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.758932 (E_RNA) where: Base-Base interactions energy: -227.753 where: short stacking energy: -100.071 Base-Backbone interact. energy: -1.456 local terms energy: -108.550574 where: bonds (distance) C4'-P energy: -24.399 bonds (distance) P-C4' energy: -25.497 flat angles C4'-P-C4' energy: -20.953 flat angles P-C4'-P energy: -15.523 tors. eta vs tors. theta energy: -22.178 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: 425 Temperature: 1.300000 Total energy: -306.578662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.578662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.631626 (E_RNA) where: Base-Base interactions energy: -198.418 where: short stacking energy: -91.689 Base-Backbone interact. energy: 0.652 local terms energy: -108.865092 where: bonds (distance) C4'-P energy: -21.815 bonds (distance) P-C4' energy: -26.281 flat angles C4'-P-C4' energy: -22.637 flat angles P-C4'-P energy: -21.347 tors. eta vs tors. theta energy: -16.785 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: 1 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -275.092330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.092330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.662698 (E_RNA) where: Base-Base interactions energy: -192.869 where: short stacking energy: -86.686 Base-Backbone interact. energy: 0.076 local terms energy: -82.869927 where: bonds (distance) C4'-P energy: -13.247 bonds (distance) P-C4' energy: -12.305 flat angles C4'-P-C4' energy: -18.365 flat angles P-C4'-P energy: -16.702 tors. eta vs tors. theta energy: -22.251 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -488.429086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.429086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.453609 (E_RNA) where: Base-Base interactions energy: -335.296 where: short stacking energy: -147.527 Base-Backbone interact. energy: -0.016 local terms energy: -153.141628 where: bonds (distance) C4'-P energy: -28.408 bonds (distance) P-C4' energy: -27.927 flat angles C4'-P-C4' energy: -28.651 flat angles P-C4'-P energy: -23.712 tors. eta vs tors. theta energy: -44.444 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: 5 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -478.391870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.391870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.397248 (E_RNA) where: Base-Base interactions energy: -332.561 where: short stacking energy: -145.040 Base-Backbone interact. energy: -0.319 local terms energy: -145.517573 where: bonds (distance) C4'-P energy: -27.007 bonds (distance) P-C4' energy: -25.756 flat angles C4'-P-C4' energy: -27.976 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -43.181 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: 426 Temperature: 1.000000 Total energy: -478.953144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.953144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.008016 (E_RNA) where: Base-Base interactions energy: -323.883 where: short stacking energy: -145.554 Base-Backbone interact. energy: 0.822 local terms energy: -155.947142 where: bonds (distance) C4'-P energy: -27.807 bonds (distance) P-C4' energy: -25.309 flat angles C4'-P-C4' energy: -32.791 flat angles P-C4'-P energy: -24.887 tors. eta vs tors. theta energy: -45.154 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -465.773317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.773317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.853279 (E_RNA) where: Base-Base interactions energy: -319.194 where: short stacking energy: -141.631 Base-Backbone interact. energy: -0.231 local terms energy: -146.427973 where: bonds (distance) C4'-P energy: -28.422 bonds (distance) P-C4' energy: -28.948 flat angles C4'-P-C4' energy: -28.915 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -38.520 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: 6 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -425.661348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.661348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.879764 (E_RNA) where: Base-Base interactions energy: -288.905 where: short stacking energy: -137.366 Base-Backbone interact. energy: 1.039 local terms energy: -138.013286 where: bonds (distance) C4'-P energy: -26.531 bonds (distance) P-C4' energy: -25.113 flat angles C4'-P-C4' energy: -30.361 flat angles P-C4'-P energy: -19.037 tors. eta vs tors. theta energy: -36.970 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: 426 Temperature: 1.150000 Total energy: -403.774376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.774376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.786526 (E_RNA) where: Base-Base interactions energy: -271.587 where: short stacking energy: -122.750 Base-Backbone interact. energy: -0.516 local terms energy: -131.684092 where: bonds (distance) C4'-P energy: -16.502 bonds (distance) P-C4' energy: -27.813 flat angles C4'-P-C4' energy: -29.969 flat angles P-C4'-P energy: -19.888 tors. eta vs tors. theta energy: -37.513 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: 7 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -341.120995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.120995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.436972 (E_RNA) where: Base-Base interactions energy: -223.925 where: short stacking energy: -101.902 Base-Backbone interact. energy: -0.103 local terms energy: -117.408677 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -23.134 flat angles C4'-P-C4' energy: -22.436 flat angles P-C4'-P energy: -19.198 tors. eta vs tors. theta energy: -27.279 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: 8, replica: 3 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -348.282124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.282124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.443328 (E_RNA) where: Base-Base interactions energy: -231.312 where: short stacking energy: -103.498 Base-Backbone interact. energy: -1.127 local terms energy: -116.003829 where: bonds (distance) C4'-P energy: -22.967 bonds (distance) P-C4' energy: -20.344 flat angles C4'-P-C4' energy: -27.753 flat angles P-C4'-P energy: -19.406 tors. eta vs tors. theta energy: -25.535 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: 4 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -279.677196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.677196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.854075 (E_RNA) where: Base-Base interactions energy: -184.577 where: short stacking energy: -88.886 Base-Backbone interact. energy: 0.165 local terms energy: -95.442376 where: bonds (distance) C4'-P energy: -20.057 bonds (distance) P-C4' energy: -28.454 flat angles C4'-P-C4' energy: -20.775 flat angles P-C4'-P energy: -12.953 tors. eta vs tors. theta energy: -13.203 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: 1 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -269.788524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.788524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.941506 (E_RNA) where: Base-Base interactions energy: -182.700 where: short stacking energy: -85.274 Base-Backbone interact. energy: -0.323 local terms energy: -86.918790 where: bonds (distance) C4'-P energy: -10.107 bonds (distance) P-C4' energy: -16.835 flat angles C4'-P-C4' energy: -24.495 flat angles P-C4'-P energy: -20.956 tors. eta vs tors. theta energy: -14.526 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -487.397214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.397214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.500513 (E_RNA) where: Base-Base interactions energy: -333.157 where: short stacking energy: -153.434 Base-Backbone interact. energy: -0.239 local terms energy: -154.104642 where: bonds (distance) C4'-P energy: -25.934 bonds (distance) P-C4' energy: -27.725 flat angles C4'-P-C4' energy: -32.877 flat angles P-C4'-P energy: -19.737 tors. eta vs tors. theta energy: -47.831 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: 427 Temperature: 0.950000 Total energy: -482.260429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.260429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.276090 (E_RNA) where: Base-Base interactions energy: -340.096 where: short stacking energy: -161.527 Base-Backbone interact. energy: -0.043 local terms energy: -142.136985 where: bonds (distance) C4'-P energy: -24.012 bonds (distance) P-C4' energy: -23.468 flat angles C4'-P-C4' energy: -30.442 flat angles P-C4'-P energy: -18.424 tors. eta vs tors. theta energy: -45.791 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -470.777888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.777888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.926570 (E_RNA) where: Base-Base interactions energy: -323.128 where: short stacking energy: -137.331 Base-Backbone interact. energy: -1.765 local terms energy: -146.033203 where: bonds (distance) C4'-P energy: -26.613 bonds (distance) P-C4' energy: -28.273 flat angles C4'-P-C4' energy: -31.176 flat angles P-C4'-P energy: -19.471 tors. eta vs tors. theta energy: -40.499 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: 8 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -460.458569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.458569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.490736 (E_RNA) where: Base-Base interactions energy: -311.195 where: short stacking energy: -151.246 Base-Backbone interact. energy: -0.219 local terms energy: -149.077310 where: bonds (distance) C4'-P energy: -22.854 bonds (distance) P-C4' energy: -26.338 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -45.508 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: 6 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -432.868925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.868925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.889982 (E_RNA) where: Base-Base interactions energy: -301.094 where: short stacking energy: -139.759 Base-Backbone interact. energy: -0.276 local terms energy: -131.519938 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -18.080 flat angles C4'-P-C4' energy: -27.338 flat angles P-C4'-P energy: -18.903 tors. eta vs tors. theta energy: -42.613 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -371.302890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.302890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.426793 (E_RNA) where: Base-Base interactions energy: -253.089 where: short stacking energy: -114.785 Base-Backbone interact. energy: -1.286 local terms energy: -117.051756 where: bonds (distance) C4'-P energy: -23.170 bonds (distance) P-C4' energy: -27.785 flat angles C4'-P-C4' energy: -20.945 flat angles P-C4'-P energy: -17.924 tors. eta vs tors. theta energy: -27.228 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: 9 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -405.122211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.122211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.145361 (E_RNA) where: Base-Base interactions energy: -276.612 where: short stacking energy: -122.747 Base-Backbone interact. energy: -0.101 local terms energy: -128.432980 where: bonds (distance) C4'-P energy: -23.832 bonds (distance) P-C4' energy: -24.865 flat angles C4'-P-C4' energy: -28.556 flat angles P-C4'-P energy: -19.106 tors. eta vs tors. theta energy: -32.074 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -358.829674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.829674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.026349 (E_RNA) where: Base-Base interactions energy: -236.928 where: short stacking energy: -108.769 Base-Backbone interact. energy: -0.202 local terms energy: -121.896343 where: bonds (distance) C4'-P energy: -21.100 bonds (distance) P-C4' energy: -26.748 flat angles C4'-P-C4' energy: -24.432 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -29.068 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -279.296498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.296498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.420634 (E_RNA) where: Base-Base interactions energy: -182.789 where: short stacking energy: -85.937 Base-Backbone interact. energy: -0.258 local terms energy: -96.373890 where: bonds (distance) C4'-P energy: -18.921 bonds (distance) P-C4' energy: -21.607 flat angles C4'-P-C4' energy: -23.041 flat angles P-C4'-P energy: -17.399 tors. eta vs tors. theta energy: -15.405 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -273.895479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.895479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.026340 (E_RNA) where: Base-Base interactions energy: -170.895 where: short stacking energy: -74.780 Base-Backbone interact. energy: -0.211 local terms energy: -102.919671 where: bonds (distance) C4'-P energy: -22.404 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -19.375 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: -11.231 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: 2 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -486.991499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.991499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.109410 (E_RNA) where: Base-Base interactions energy: -339.382 where: short stacking energy: -151.915 Base-Backbone interact. energy: -0.249 local terms energy: -147.478899 where: bonds (distance) C4'-P energy: -25.754 bonds (distance) P-C4' energy: -23.207 flat angles C4'-P-C4' energy: -28.808 flat angles P-C4'-P energy: -24.602 tors. eta vs tors. theta energy: -45.108 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: 10 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -483.096366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.096366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.182909 (E_RNA) where: Base-Base interactions energy: -332.934 where: short stacking energy: -155.136 Base-Backbone interact. energy: -0.119 local terms energy: -150.129641 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -26.208 flat angles C4'-P-C4' energy: -28.592 flat angles P-C4'-P energy: -25.054 tors. eta vs tors. theta energy: -44.740 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -469.243189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.243189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.388096 (E_RNA) where: Base-Base interactions energy: -327.787 where: short stacking energy: -152.389 Base-Backbone interact. energy: -0.026 local terms energy: -141.575386 where: bonds (distance) C4'-P energy: -16.106 bonds (distance) P-C4' energy: -25.941 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -24.155 tors. eta vs tors. theta energy: -44.459 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -475.785481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.785481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.802392 (E_RNA) where: Base-Base interactions energy: -331.426 where: short stacking energy: -149.369 Base-Backbone interact. energy: -0.164 local terms energy: -144.212713 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -25.125 flat angles C4'-P-C4' energy: -27.776 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -45.560 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -404.743756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.743756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.935096 (E_RNA) where: Base-Base interactions energy: -273.147 where: short stacking energy: -128.394 Base-Backbone interact. energy: 0.673 local terms energy: -132.461182 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -24.099 flat angles C4'-P-C4' energy: -26.815 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -35.920 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: 428 Temperature: 1.150000 Total energy: -354.597125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.597125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.851217 (E_RNA) where: Base-Base interactions energy: -235.286 where: short stacking energy: -113.270 Base-Backbone interact. energy: -0.020 local terms energy: -119.545288 where: bonds (distance) C4'-P energy: -19.679 bonds (distance) P-C4' energy: -21.622 flat angles C4'-P-C4' energy: -31.813 flat angles P-C4'-P energy: -16.465 tors. eta vs tors. theta energy: -29.967 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -391.801158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.801158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.934106 (E_RNA) where: Base-Base interactions energy: -270.098 where: short stacking energy: -123.262 Base-Backbone interact. energy: -0.212 local terms energy: -121.624024 where: bonds (distance) C4'-P energy: -21.923 bonds (distance) P-C4' energy: -24.260 flat angles C4'-P-C4' energy: -24.783 flat angles P-C4'-P energy: -17.968 tors. eta vs tors. theta energy: -32.690 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: 3 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -289.793619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.793619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.094971 (E_RNA) where: Base-Base interactions energy: -183.965 where: short stacking energy: -89.275 Base-Backbone interact. energy: -0.201 local terms energy: -105.929326 where: bonds (distance) C4'-P energy: -23.981 bonds (distance) P-C4' energy: -21.056 flat angles C4'-P-C4' energy: -24.404 flat angles P-C4'-P energy: -14.633 tors. eta vs tors. theta energy: -21.855 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -296.444201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.444201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.576526 (E_RNA) where: Base-Base interactions energy: -187.691 where: short stacking energy: -86.102 Base-Backbone interact. energy: -0.629 local terms energy: -108.257294 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -21.715 flat angles C4'-P-C4' energy: -18.244 flat angles P-C4'-P energy: -14.780 tors. eta vs tors. theta energy: -28.105 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -306.877751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.877751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.119622 (E_RNA) where: Base-Base interactions energy: -210.192 where: short stacking energy: -97.376 Base-Backbone interact. energy: 0.666 local terms energy: -97.593851 where: bonds (distance) C4'-P energy: -17.890 bonds (distance) P-C4' energy: -21.814 flat angles C4'-P-C4' energy: -17.872 flat angles P-C4'-P energy: -13.967 tors. eta vs tors. theta energy: -26.051 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: 2 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -502.357399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.357399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.359598 (E_RNA) where: Base-Base interactions energy: -344.291 where: short stacking energy: -155.415 Base-Backbone interact. energy: -0.009 local terms energy: -158.059629 where: bonds (distance) C4'-P energy: -26.929 bonds (distance) P-C4' energy: -29.294 flat angles C4'-P-C4' energy: -32.726 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -45.717 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: 8 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -481.087674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.087674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.220138 (E_RNA) where: Base-Base interactions energy: -329.937 where: short stacking energy: -155.607 Base-Backbone interact. energy: -0.002 local terms energy: -151.281404 where: bonds (distance) C4'-P energy: -25.575 bonds (distance) P-C4' energy: -31.171 flat angles C4'-P-C4' energy: -30.122 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -40.638 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -478.742193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.742193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.760163 (E_RNA) where: Base-Base interactions energy: -327.626 where: short stacking energy: -149.216 Base-Backbone interact. energy: -0.650 local terms energy: -150.484579 where: bonds (distance) C4'-P energy: -30.854 bonds (distance) P-C4' energy: -28.209 flat angles C4'-P-C4' energy: -26.701 flat angles P-C4'-P energy: -19.415 tors. eta vs tors. theta energy: -45.306 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: 5 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -474.387898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.387898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.402479 (E_RNA) where: Base-Base interactions energy: -325.986 where: short stacking energy: -143.110 Base-Backbone interact. energy: -0.092 local terms energy: -148.324458 where: bonds (distance) C4'-P energy: -26.068 bonds (distance) P-C4' energy: -29.142 flat angles C4'-P-C4' energy: -27.201 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -44.975 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: 6 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -419.004534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.004534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.095010 (E_RNA) where: Base-Base interactions energy: -283.019 where: short stacking energy: -133.385 Base-Backbone interact. energy: -0.053 local terms energy: -136.022667 where: bonds (distance) C4'-P energy: -29.520 bonds (distance) P-C4' energy: -26.936 flat angles C4'-P-C4' energy: -26.890 flat angles P-C4'-P energy: -15.010 tors. eta vs tors. theta energy: -37.667 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -409.052698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.052698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.316033 (E_RNA) where: Base-Base interactions energy: -285.287 where: short stacking energy: -129.411 Base-Backbone interact. energy: -0.012 local terms energy: -124.016670 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -18.372 flat angles C4'-P-C4' energy: -24.572 flat angles P-C4'-P energy: -18.981 tors. eta vs tors. theta energy: -38.419 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -344.341277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.341277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.371064 (E_RNA) where: Base-Base interactions energy: -234.721 where: short stacking energy: -104.999 Base-Backbone interact. energy: -0.092 local terms energy: -109.557631 where: bonds (distance) C4'-P energy: -25.690 bonds (distance) P-C4' energy: -17.985 flat angles C4'-P-C4' energy: -22.113 flat angles P-C4'-P energy: -13.018 tors. eta vs tors. theta energy: -30.751 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: 3 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -289.270024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.270024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.436185 (E_RNA) where: Base-Base interactions energy: -185.638 where: short stacking energy: -90.883 Base-Backbone interact. energy: -1.530 local terms energy: -102.267611 where: bonds (distance) C4'-P energy: -25.244 bonds (distance) P-C4' energy: -12.735 flat angles C4'-P-C4' energy: -26.686 flat angles P-C4'-P energy: -20.210 tors. eta vs tors. theta energy: -17.392 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -284.047162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.047162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.112684 (E_RNA) where: Base-Base interactions energy: -186.817 where: short stacking energy: -85.778 Base-Backbone interact. energy: -0.098 local terms energy: -97.197706 where: bonds (distance) C4'-P energy: -22.814 bonds (distance) P-C4' energy: -26.827 flat angles C4'-P-C4' energy: -20.456 flat angles P-C4'-P energy: -11.475 tors. eta vs tors. theta energy: -15.627 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: 429 Temperature: 1.350000 Total energy: -280.210449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.210449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.507417 (E_RNA) where: Base-Base interactions energy: -183.963 where: short stacking energy: -79.779 Base-Backbone interact. energy: -0.090 local terms energy: -96.454762 where: bonds (distance) C4'-P energy: -20.166 bonds (distance) P-C4' energy: -24.338 flat angles C4'-P-C4' energy: -28.229 flat angles P-C4'-P energy: -8.204 tors. eta vs tors. theta energy: -15.518 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -491.351132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.351132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.351132 (E_RNA) where: Base-Base interactions energy: -339.565 where: short stacking energy: -154.826 Base-Backbone interact. energy: -0.268 local terms energy: -151.517984 where: bonds (distance) C4'-P energy: -28.543 bonds (distance) P-C4' energy: -23.545 flat angles C4'-P-C4' energy: -31.842 flat angles P-C4'-P energy: -23.123 tors. eta vs tors. theta energy: -44.466 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -478.867193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.867193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.917405 (E_RNA) where: Base-Base interactions energy: -327.894 where: short stacking energy: -154.585 Base-Backbone interact. energy: -0.214 local terms energy: -150.809932 where: bonds (distance) C4'-P energy: -25.546 bonds (distance) P-C4' energy: -29.456 flat angles C4'-P-C4' energy: -30.025 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -43.810 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: 430 Temperature: 1.000000 Total energy: -483.437095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.437095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.437095 (E_RNA) where: Base-Base interactions energy: -331.734 where: short stacking energy: -151.359 Base-Backbone interact. energy: -0.043 local terms energy: -151.660026 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -30.144 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -17.402 tors. eta vs tors. theta energy: -47.138 Dist. restrs. and SS energy: 0.000 (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: 430 Temperature: 1.050000 Total energy: -475.140149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.140149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.140149 (E_RNA) where: Base-Base interactions energy: -322.265 where: short stacking energy: -146.399 Base-Backbone interact. energy: -0.005 local terms energy: -152.869877 where: bonds (distance) C4'-P energy: -22.821 bonds (distance) P-C4' energy: -31.278 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: -46.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -423.167496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.167496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.246029 (E_RNA) where: Base-Base interactions energy: -286.408 where: short stacking energy: -132.239 Base-Backbone interact. energy: -0.199 local terms energy: -136.638460 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -30.830 flat angles C4'-P-C4' energy: -25.965 flat angles P-C4'-P energy: -15.973 tors. eta vs tors. theta energy: -38.108 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -407.323947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.323947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.498155 (E_RNA) where: Base-Base interactions energy: -268.432 where: short stacking energy: -114.002 Base-Backbone interact. energy: -0.384 local terms energy: -138.682101 where: bonds (distance) C4'-P energy: -28.049 bonds (distance) P-C4' energy: -27.895 flat angles C4'-P-C4' energy: -27.650 flat angles P-C4'-P energy: -22.369 tors. eta vs tors. theta energy: -32.719 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -332.937503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.937503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.075454 (E_RNA) where: Base-Base interactions energy: -225.877 where: short stacking energy: -105.502 Base-Backbone interact. energy: -0.196 local terms energy: -107.002767 where: bonds (distance) C4'-P energy: -21.299 bonds (distance) P-C4' energy: -21.737 flat angles C4'-P-C4' energy: -23.368 flat angles P-C4'-P energy: -15.583 tors. eta vs tors. theta energy: -25.016 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -302.015259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.015259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.168728 (E_RNA) where: Base-Base interactions energy: -191.161 where: short stacking energy: -87.250 Base-Backbone interact. energy: -0.280 local terms energy: -110.727612 where: bonds (distance) C4'-P energy: -23.798 bonds (distance) P-C4' energy: -26.803 flat angles C4'-P-C4' energy: -22.275 flat angles P-C4'-P energy: -20.281 tors. eta vs tors. theta energy: -17.571 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -293.298321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.298321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.469452 (E_RNA) where: Base-Base interactions energy: -195.895 where: short stacking energy: -83.802 Base-Backbone interact. energy: -0.218 local terms energy: -97.356597 where: bonds (distance) C4'-P energy: -14.154 bonds (distance) P-C4' energy: -24.583 flat angles C4'-P-C4' energy: -22.298 flat angles P-C4'-P energy: -15.841 tors. eta vs tors. theta energy: -20.480 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: 4 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -317.535552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.535552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.666594 (E_RNA) where: Base-Base interactions energy: -212.063 where: short stacking energy: -95.357 Base-Backbone interact. energy: 0.967 local terms energy: -106.570220 where: bonds (distance) C4'-P energy: -23.095 bonds (distance) P-C4' energy: -26.915 flat angles C4'-P-C4' energy: -17.227 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -18.899 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: 2 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -493.910533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.910533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.974227 (E_RNA) where: Base-Base interactions energy: -332.704 where: short stacking energy: -151.231 Base-Backbone interact. energy: -2.507 local terms energy: -158.762614 where: bonds (distance) C4'-P energy: -26.891 bonds (distance) P-C4' energy: -27.783 flat angles C4'-P-C4' energy: -33.219 flat angles P-C4'-P energy: -25.394 tors. eta vs tors. theta energy: -45.475 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: 5 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -485.013284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.013284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.113858 (E_RNA) where: Base-Base interactions energy: -331.133 where: short stacking energy: -157.688 Base-Backbone interact. energy: -0.048 local terms energy: -153.933303 where: bonds (distance) C4'-P energy: -26.482 bonds (distance) P-C4' energy: -22.865 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -25.855 tors. eta vs tors. theta energy: -45.692 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -479.852934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.852934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.921690 (E_RNA) where: Base-Base interactions energy: -337.884 where: short stacking energy: -154.996 Base-Backbone interact. energy: -0.589 local terms energy: -141.448072 where: bonds (distance) C4'-P energy: -27.792 bonds (distance) P-C4' energy: -18.905 flat angles C4'-P-C4' energy: -30.743 flat angles P-C4'-P energy: -18.604 tors. eta vs tors. theta energy: -45.403 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: 431 Temperature: 1.050000 Total energy: -423.834077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.834077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.873741 (E_RNA) where: Base-Base interactions energy: -300.760 where: short stacking energy: -132.724 Base-Backbone interact. energy: -0.108 local terms energy: -123.006283 where: bonds (distance) C4'-P energy: -25.107 bonds (distance) P-C4' energy: -19.197 flat angles C4'-P-C4' energy: -24.959 flat angles P-C4'-P energy: -16.837 tors. eta vs tors. theta energy: -36.908 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: 431 Temperature: 1.100000 Total energy: -454.497860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.497860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.726290 (E_RNA) where: Base-Base interactions energy: -312.196 where: short stacking energy: -131.786 Base-Backbone interact. energy: -0.014 local terms energy: -142.516198 where: bonds (distance) C4'-P energy: -30.064 bonds (distance) P-C4' energy: -23.621 flat angles C4'-P-C4' energy: -25.067 flat angles P-C4'-P energy: -20.872 tors. eta vs tors. theta energy: -42.892 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -411.718983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.718983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.876864 (E_RNA) where: Base-Base interactions energy: -283.320 where: short stacking energy: -135.031 Base-Backbone interact. energy: -0.061 local terms energy: -128.495859 where: bonds (distance) C4'-P energy: -18.148 bonds (distance) P-C4' energy: -25.541 flat angles C4'-P-C4' energy: -27.616 flat angles P-C4'-P energy: -24.406 tors. eta vs tors. theta energy: -32.785 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: 7 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -332.451355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.451355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.722041 (E_RNA) where: Base-Base interactions energy: -213.100 where: short stacking energy: -93.258 Base-Backbone interact. energy: -0.149 local terms energy: -119.473248 where: bonds (distance) C4'-P energy: -22.668 bonds (distance) P-C4' energy: -28.467 flat angles C4'-P-C4' energy: -29.004 flat angles P-C4'-P energy: -16.164 tors. eta vs tors. theta energy: -23.170 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: 8, replica: 1 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -329.798837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.798837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.919435 (E_RNA) where: Base-Base interactions energy: -209.974 where: short stacking energy: -102.097 Base-Backbone interact. energy: -0.134 local terms energy: -119.811466 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -25.944 flat angles C4'-P-C4' energy: -23.321 flat angles P-C4'-P energy: -9.317 tors. eta vs tors. theta energy: -34.104 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: 3 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -290.029131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.029131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.217352 (E_RNA) where: Base-Base interactions energy: -182.236 where: short stacking energy: -91.032 Base-Backbone interact. energy: -0.346 local terms energy: -107.635532 where: bonds (distance) C4'-P energy: -22.013 bonds (distance) P-C4' energy: -22.706 flat angles C4'-P-C4' energy: -26.433 flat angles P-C4'-P energy: -17.107 tors. eta vs tors. theta energy: -19.377 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -315.630148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.630148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.717960 (E_RNA) where: Base-Base interactions energy: -215.637 where: short stacking energy: -100.311 Base-Backbone interact. energy: -0.059 local terms energy: -100.022025 where: bonds (distance) C4'-P energy: -22.296 bonds (distance) P-C4' energy: -21.798 flat angles C4'-P-C4' energy: -19.473 flat angles P-C4'-P energy: -17.951 tors. eta vs tors. theta energy: -18.504 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: 432 Temperature: 0.900000 Total energy: -489.394182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.394182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.422591 (E_RNA) where: Base-Base interactions energy: -333.358 where: short stacking energy: -158.445 Base-Backbone interact. energy: -1.111 local terms energy: -154.953569 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -25.652 flat angles C4'-P-C4' energy: -31.651 flat angles P-C4'-P energy: -22.578 tors. eta vs tors. theta energy: -50.005 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: 2 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -489.837305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.837305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.142700 (E_RNA) where: Base-Base interactions energy: -332.950 where: short stacking energy: -158.057 Base-Backbone interact. energy: -1.186 local terms energy: -156.005983 where: bonds (distance) C4'-P energy: -27.707 bonds (distance) P-C4' energy: -29.166 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -44.335 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: 3, replica: 8 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -477.147938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.147938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.147938 (E_RNA) where: Base-Base interactions energy: -333.406 where: short stacking energy: -150.072 Base-Backbone interact. energy: -0.791 local terms energy: -142.951146 where: bonds (distance) C4'-P energy: -28.725 bonds (distance) P-C4' energy: -23.144 flat angles C4'-P-C4' energy: -32.533 flat angles P-C4'-P energy: -13.452 tors. eta vs tors. theta energy: -45.097 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -422.346955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.346955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.398088 (E_RNA) where: Base-Base interactions energy: -281.322 where: short stacking energy: -132.737 Base-Backbone interact. energy: 0.061 local terms energy: -141.136226 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -29.276 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -22.759 tors. eta vs tors. theta energy: -36.639 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -459.360919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.360919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.441824 (E_RNA) where: Base-Base interactions energy: -315.026 where: short stacking energy: -143.617 Base-Backbone interact. energy: -0.131 local terms energy: -144.283966 where: bonds (distance) C4'-P energy: -25.735 bonds (distance) P-C4' energy: -24.763 flat angles C4'-P-C4' energy: -28.287 flat angles P-C4'-P energy: -21.213 tors. eta vs tors. theta energy: -44.286 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -401.195105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.195105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.195105 (E_RNA) where: Base-Base interactions energy: -282.844 where: short stacking energy: -123.402 Base-Backbone interact. energy: -0.112 local terms energy: -118.239502 where: bonds (distance) C4'-P energy: -19.657 bonds (distance) P-C4' energy: -21.622 flat angles C4'-P-C4' energy: -29.205 flat angles P-C4'-P energy: -16.007 tors. eta vs tors. theta energy: -31.749 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -353.946823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.946823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.143989 (E_RNA) where: Base-Base interactions energy: -238.595 where: short stacking energy: -115.734 Base-Backbone interact. energy: -0.125 local terms energy: -115.423483 where: bonds (distance) C4'-P energy: -20.528 bonds (distance) P-C4' energy: -26.883 flat angles C4'-P-C4' energy: -20.717 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -28.187 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -314.163448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.163448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.201399 (E_RNA) where: Base-Base interactions energy: -200.875 where: short stacking energy: -88.071 Base-Backbone interact. energy: -1.283 local terms energy: -112.042555 where: bonds (distance) C4'-P energy: -22.246 bonds (distance) P-C4' energy: -27.331 flat angles C4'-P-C4' energy: -26.621 flat angles P-C4'-P energy: -20.130 tors. eta vs tors. theta energy: -15.715 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -315.837185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.837185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.880731 (E_RNA) where: Base-Base interactions energy: -213.376 where: short stacking energy: -97.900 Base-Backbone interact. energy: -0.968 local terms energy: -101.536549 where: bonds (distance) C4'-P energy: -20.914 bonds (distance) P-C4' energy: -25.636 flat angles C4'-P-C4' energy: -25.474 flat angles P-C4'-P energy: -9.920 tors. eta vs tors. theta energy: -19.593 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -293.703114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.703114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.820454 (E_RNA) where: Base-Base interactions energy: -191.547 where: short stacking energy: -83.689 Base-Backbone interact. energy: -1.455 local terms energy: -100.819031 where: bonds (distance) C4'-P energy: -18.464 bonds (distance) P-C4' energy: -27.518 flat angles C4'-P-C4' energy: -26.657 flat angles P-C4'-P energy: -9.989 tors. eta vs tors. theta energy: -18.190 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: 5 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -484.629975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.629975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.636205 (E_RNA) where: Base-Base interactions energy: -331.154 where: short stacking energy: -152.764 Base-Backbone interact. energy: -0.511 local terms energy: -152.971210 where: bonds (distance) C4'-P energy: -29.781 bonds (distance) P-C4' energy: -26.851 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -23.717 tors. eta vs tors. theta energy: -42.769 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: 433 Temperature: 0.950000 Total energy: -477.724391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.724391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.774230 (E_RNA) where: Base-Base interactions energy: -333.280 where: short stacking energy: -151.877 Base-Backbone interact. energy: -0.145 local terms energy: -144.349114 where: bonds (distance) C4'-P energy: -26.431 bonds (distance) P-C4' energy: -21.237 flat angles C4'-P-C4' energy: -28.465 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -46.381 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: 2 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -479.609736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.609736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.778501 (E_RNA) where: Base-Base interactions energy: -323.646 where: short stacking energy: -140.185 Base-Backbone interact. energy: -0.124 local terms energy: -156.008196 where: bonds (distance) C4'-P energy: -25.252 bonds (distance) P-C4' energy: -28.533 flat angles C4'-P-C4' energy: -32.269 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -46.060 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: 4, replica: 10 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -473.584351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.584351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.657869 (E_RNA) where: Base-Base interactions energy: -324.461 where: short stacking energy: -145.743 Base-Backbone interact. energy: -0.100 local terms energy: -149.096838 where: bonds (distance) C4'-P energy: -29.683 bonds (distance) P-C4' energy: -27.599 flat angles C4'-P-C4' energy: -26.443 flat angles P-C4'-P energy: -19.645 tors. eta vs tors. theta energy: -45.727 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: 9 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -425.512253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.512253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.344231 (E_RNA) where: Base-Base interactions energy: -290.347 where: short stacking energy: -128.056 Base-Backbone interact. energy: -0.031 local terms energy: -135.966336 where: bonds (distance) C4'-P energy: -25.602 bonds (distance) P-C4' energy: -29.618 flat angles C4'-P-C4' energy: -27.554 flat angles P-C4'-P energy: -15.591 tors. eta vs tors. theta energy: -37.602 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -396.651039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.651039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.769480 (E_RNA) where: Base-Base interactions energy: -266.037 where: short stacking energy: -119.754 Base-Backbone interact. energy: -0.548 local terms energy: -130.184052 where: bonds (distance) C4'-P energy: -23.932 bonds (distance) P-C4' energy: -25.273 flat angles C4'-P-C4' energy: -32.286 flat angles P-C4'-P energy: -17.219 tors. eta vs tors. theta energy: -31.474 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -363.241016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.241016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.280614 (E_RNA) where: Base-Base interactions energy: -241.458 where: short stacking energy: -108.209 Base-Backbone interact. energy: -1.007 local terms energy: -120.815569 where: bonds (distance) C4'-P energy: -23.301 bonds (distance) P-C4' energy: -28.100 flat angles C4'-P-C4' energy: -26.681 flat angles P-C4'-P energy: -18.310 tors. eta vs tors. theta energy: -24.423 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: 4 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -321.629501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.629501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.902148 (E_RNA) where: Base-Base interactions energy: -219.206 where: short stacking energy: -98.118 Base-Backbone interact. energy: -1.249 local terms energy: -101.447376 where: bonds (distance) C4'-P energy: -23.554 bonds (distance) P-C4' energy: -15.191 flat angles C4'-P-C4' energy: -22.269 flat angles P-C4'-P energy: -18.818 tors. eta vs tors. theta energy: -21.615 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: 1 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -314.480152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.480152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.603215 (E_RNA) where: Base-Base interactions energy: -214.603 where: short stacking energy: -100.504 Base-Backbone interact. energy: -1.291 local terms energy: -98.710046 where: bonds (distance) C4'-P energy: -18.557 bonds (distance) P-C4' energy: -17.569 flat angles C4'-P-C4' energy: -24.203 flat angles P-C4'-P energy: -17.124 tors. eta vs tors. theta energy: -21.257 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: 10, replica: 3 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -267.965928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.965928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.041948 (E_RNA) where: Base-Base interactions energy: -153.925 where: short stacking energy: -63.581 Base-Backbone interact. energy: -0.742 local terms energy: -113.375388 where: bonds (distance) C4'-P energy: -25.957 bonds (distance) P-C4' energy: -25.893 flat angles C4'-P-C4' energy: -27.541 flat angles P-C4'-P energy: -20.151 tors. eta vs tors. theta energy: -13.833 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -493.331528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.331528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.459526 (E_RNA) where: Base-Base interactions energy: -336.291 where: short stacking energy: -156.572 Base-Backbone interact. energy: 0.056 local terms energy: -157.223934 where: bonds (distance) C4'-P energy: -24.456 bonds (distance) P-C4' energy: -28.859 flat angles C4'-P-C4' energy: -32.909 flat angles P-C4'-P energy: -24.346 tors. eta vs tors. theta energy: -46.654 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -487.080474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.080474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.080474 (E_RNA) where: Base-Base interactions energy: -341.795 where: short stacking energy: -158.272 Base-Backbone interact. energy: -0.010 local terms energy: -145.275986 where: bonds (distance) C4'-P energy: -21.753 bonds (distance) P-C4' energy: -20.671 flat angles C4'-P-C4' energy: -31.797 flat angles P-C4'-P energy: -22.708 tors. eta vs tors. theta energy: -48.347 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -481.524885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.524885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.542517 (E_RNA) where: Base-Base interactions energy: -328.976 where: short stacking energy: -156.811 Base-Backbone interact. energy: -0.198 local terms energy: -152.368394 where: bonds (distance) C4'-P energy: -21.675 bonds (distance) P-C4' energy: -29.583 flat angles C4'-P-C4' energy: -32.409 flat angles P-C4'-P energy: -23.884 tors. eta vs tors. theta energy: -44.818 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -464.958276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.958276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.975561 (E_RNA) where: Base-Base interactions energy: -317.754 where: short stacking energy: -146.086 Base-Backbone interact. energy: -0.003 local terms energy: -147.218363 where: bonds (distance) C4'-P energy: -24.841 bonds (distance) P-C4' energy: -25.531 flat angles C4'-P-C4' energy: -29.969 flat angles P-C4'-P energy: -24.024 tors. eta vs tors. theta energy: -42.852 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -397.812558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.812558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.839887 (E_RNA) where: Base-Base interactions energy: -267.154 where: short stacking energy: -115.880 Base-Backbone interact. energy: -0.147 local terms energy: -130.539303 where: bonds (distance) C4'-P energy: -24.535 bonds (distance) P-C4' energy: -29.623 flat angles C4'-P-C4' energy: -28.216 flat angles P-C4'-P energy: -16.631 tors. eta vs tors. theta energy: -31.534 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: 9 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -416.032453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.032453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.143006 (E_RNA) where: Base-Base interactions energy: -278.431 where: short stacking energy: -119.425 Base-Backbone interact. energy: -0.059 local terms energy: -137.652773 where: bonds (distance) C4'-P energy: -22.382 bonds (distance) P-C4' energy: -27.232 flat angles C4'-P-C4' energy: -29.693 flat angles P-C4'-P energy: -20.741 tors. eta vs tors. theta energy: -37.605 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: 434 Temperature: 1.200000 Total energy: -331.526809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.526809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.567185 (E_RNA) where: Base-Base interactions energy: -223.767 where: short stacking energy: -104.235 Base-Backbone interact. energy: -0.333 local terms energy: -107.467213 where: bonds (distance) C4'-P energy: -16.629 bonds (distance) P-C4' energy: -25.698 flat angles C4'-P-C4' energy: -26.004 flat angles P-C4'-P energy: -15.344 tors. eta vs tors. theta energy: -23.792 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: 4 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -294.513689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.513689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.594885 (E_RNA) where: Base-Base interactions energy: -189.426 where: short stacking energy: -82.731 Base-Backbone interact. energy: -0.474 local terms energy: -104.694369 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -21.429 flat angles C4'-P-C4' energy: -24.053 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -13.903 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: 1 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -317.044234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.044234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.188810 (E_RNA) where: Base-Base interactions energy: -208.495 where: short stacking energy: -86.091 Base-Backbone interact. energy: -0.322 local terms energy: -108.371558 where: bonds (distance) C4'-P energy: -20.962 bonds (distance) P-C4' energy: -23.522 flat angles C4'-P-C4' energy: -24.931 flat angles P-C4'-P energy: -13.699 tors. eta vs tors. theta energy: -25.258 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: 3 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -276.681266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.681266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.802480 (E_RNA) where: Base-Base interactions energy: -193.390 where: short stacking energy: -85.965 Base-Backbone interact. energy: 1.366 local terms energy: -84.778507 where: bonds (distance) C4'-P energy: -18.025 bonds (distance) P-C4' energy: -12.550 flat angles C4'-P-C4' energy: -18.836 flat angles P-C4'-P energy: -17.729 tors. eta vs tors. theta energy: -17.639 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: 5 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -493.635881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.635881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.868408 (E_RNA) where: Base-Base interactions energy: -341.154 where: short stacking energy: -157.917 Base-Backbone interact. energy: -0.860 local terms energy: -151.854761 where: bonds (distance) C4'-P energy: -25.592 bonds (distance) P-C4' energy: -27.620 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -24.423 tors. eta vs tors. theta energy: -43.914 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -469.683552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.683552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.801861 (E_RNA) where: Base-Base interactions energy: -323.996 where: short stacking energy: -145.985 Base-Backbone interact. energy: -0.398 local terms energy: -145.407876 where: bonds (distance) C4'-P energy: -28.532 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -31.300 flat angles P-C4'-P energy: -17.444 tors. eta vs tors. theta energy: -42.455 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: 8 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -475.037374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.037374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.124000 (E_RNA) where: Base-Base interactions energy: -327.775 where: short stacking energy: -150.327 Base-Backbone interact. energy: -0.100 local terms energy: -147.249300 where: bonds (distance) C4'-P energy: -24.968 bonds (distance) P-C4' energy: -23.331 flat angles C4'-P-C4' energy: -30.650 flat angles P-C4'-P energy: -21.850 tors. eta vs tors. theta energy: -46.450 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: 435 Temperature: 1.050000 Total energy: -464.178725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.178725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.414498 (E_RNA) where: Base-Base interactions energy: -319.558 where: short stacking energy: -150.206 Base-Backbone interact. energy: -0.049 local terms energy: -144.807511 where: bonds (distance) C4'-P energy: -26.556 bonds (distance) P-C4' energy: -26.535 flat angles C4'-P-C4' energy: -27.999 flat angles P-C4'-P energy: -19.046 tors. eta vs tors. theta energy: -44.672 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: 5, replica: 6 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -411.844014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.844014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.865786 (E_RNA) where: Base-Base interactions energy: -271.692 where: short stacking energy: -130.994 Base-Backbone interact. energy: 0.383 local terms energy: -140.556214 where: bonds (distance) C4'-P energy: -27.728 bonds (distance) P-C4' energy: -25.446 flat angles C4'-P-C4' energy: -31.421 flat angles P-C4'-P energy: -17.801 tors. eta vs tors. theta energy: -38.161 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -414.105292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.105292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.277968 (E_RNA) where: Base-Base interactions energy: -281.052 where: short stacking energy: -135.895 Base-Backbone interact. energy: -0.180 local terms energy: -133.045298 where: bonds (distance) C4'-P energy: -20.363 bonds (distance) P-C4' energy: -22.629 flat angles C4'-P-C4' energy: -30.709 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -41.020 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -344.054093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.054093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.083735 (E_RNA) where: Base-Base interactions energy: -229.361 where: short stacking energy: -104.342 Base-Backbone interact. energy: -0.122 local terms energy: -114.601341 where: bonds (distance) C4'-P energy: -16.081 bonds (distance) P-C4' energy: -27.985 flat angles C4'-P-C4' energy: -26.120 flat angles P-C4'-P energy: -16.016 tors. eta vs tors. theta energy: -28.399 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -296.619497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.619497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.856339 (E_RNA) where: Base-Base interactions energy: -192.051 where: short stacking energy: -76.528 Base-Backbone interact. energy: -0.519 local terms energy: -104.286042 where: bonds (distance) C4'-P energy: -20.043 bonds (distance) P-C4' energy: -21.684 flat angles C4'-P-C4' energy: -27.612 flat angles P-C4'-P energy: -16.819 tors. eta vs tors. theta energy: -18.128 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -311.713981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.713981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.847141 (E_RNA) where: Base-Base interactions energy: -214.441 where: short stacking energy: -97.819 Base-Backbone interact. energy: -0.251 local terms energy: -97.154854 where: bonds (distance) C4'-P energy: -17.642 bonds (distance) P-C4' energy: -20.448 flat angles C4'-P-C4' energy: -23.369 flat angles P-C4'-P energy: -23.025 tors. eta vs tors. theta energy: -12.672 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: 3 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -276.182061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.182061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.190567 (E_RNA) where: Base-Base interactions energy: -184.671 where: short stacking energy: -73.984 Base-Backbone interact. energy: -0.611 local terms energy: -90.907985 where: bonds (distance) C4'-P energy: -21.188 bonds (distance) P-C4' energy: -25.646 flat angles C4'-P-C4' energy: -19.414 flat angles P-C4'-P energy: -15.065 tors. eta vs tors. theta energy: -9.594 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -481.517559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.517559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.527124 (E_RNA) where: Base-Base interactions energy: -331.441 where: short stacking energy: -154.487 Base-Backbone interact. energy: -0.116 local terms energy: -149.969874 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -30.624 flat angles C4'-P-C4' energy: -27.575 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -44.399 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: 2, replica: 5 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -479.484699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.484699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.656383 (E_RNA) where: Base-Base interactions energy: -329.144 where: short stacking energy: -147.565 Base-Backbone interact. energy: -0.691 local terms energy: -149.821225 where: bonds (distance) C4'-P energy: -24.382 bonds (distance) P-C4' energy: -25.654 flat angles C4'-P-C4' energy: -30.389 flat angles P-C4'-P energy: -23.361 tors. eta vs tors. theta energy: -46.036 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: 2 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -458.305248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.305248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.535447 (E_RNA) where: Base-Base interactions energy: -311.983 where: short stacking energy: -151.579 Base-Backbone interact. energy: -0.094 local terms energy: -146.458700 where: bonds (distance) C4'-P energy: -19.780 bonds (distance) P-C4' energy: -25.812 flat angles C4'-P-C4' energy: -31.950 flat angles P-C4'-P energy: -22.358 tors. eta vs tors. theta energy: -46.558 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -466.292052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.292052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.292052 (E_RNA) where: Base-Base interactions energy: -322.340 where: short stacking energy: -153.798 Base-Backbone interact. energy: -0.026 local terms energy: -143.926486 where: bonds (distance) C4'-P energy: -25.462 bonds (distance) P-C4' energy: -22.310 flat angles C4'-P-C4' energy: -27.275 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -45.643 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -406.250933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.250933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.333647 (E_RNA) where: Base-Base interactions energy: -281.574 where: short stacking energy: -135.936 Base-Backbone interact. energy: 2.364 local terms energy: -127.123958 where: bonds (distance) C4'-P energy: -27.314 bonds (distance) P-C4' energy: -21.715 flat angles C4'-P-C4' energy: -26.838 flat angles P-C4'-P energy: -11.543 tors. eta vs tors. theta energy: -39.715 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -410.933160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.933160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.958899 (E_RNA) where: Base-Base interactions energy: -278.142 where: short stacking energy: -130.243 Base-Backbone interact. energy: -0.216 local terms energy: -132.601278 where: bonds (distance) C4'-P energy: -25.156 bonds (distance) P-C4' energy: -25.658 flat angles C4'-P-C4' energy: -25.349 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -34.756 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: 7 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -367.692002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.692002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.706542 (E_RNA) where: Base-Base interactions energy: -250.952 where: short stacking energy: -102.467 Base-Backbone interact. energy: -0.335 local terms energy: -116.419320 where: bonds (distance) C4'-P energy: -22.299 bonds (distance) P-C4' energy: -25.341 flat angles C4'-P-C4' energy: -26.437 flat angles P-C4'-P energy: -19.837 tors. eta vs tors. theta energy: -22.506 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -321.432891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.432891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.503743 (E_RNA) where: Base-Base interactions energy: -221.037 where: short stacking energy: -97.452 Base-Backbone interact. energy: -0.272 local terms energy: -100.195546 where: bonds (distance) C4'-P energy: -24.285 bonds (distance) P-C4' energy: -17.940 flat angles C4'-P-C4' energy: -23.944 flat angles P-C4'-P energy: -15.871 tors. eta vs tors. theta energy: -18.156 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: 4 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -325.393200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.393200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.645340 (E_RNA) where: Base-Base interactions energy: -215.224 where: short stacking energy: -95.308 Base-Backbone interact. energy: -0.497 local terms energy: -109.924529 where: bonds (distance) C4'-P energy: -17.334 bonds (distance) P-C4' energy: -29.583 flat angles C4'-P-C4' energy: -25.156 flat angles P-C4'-P energy: -15.136 tors. eta vs tors. theta energy: -22.714 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: 3 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -301.482385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.482385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.557488 (E_RNA) where: Base-Base interactions energy: -201.635 where: short stacking energy: -91.741 Base-Backbone interact. energy: 0.649 local terms energy: -100.571191 where: bonds (distance) C4'-P energy: -21.886 bonds (distance) P-C4' energy: -24.545 flat angles C4'-P-C4' energy: -17.619 flat angles P-C4'-P energy: -17.858 tors. eta vs tors. theta energy: -18.664 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: 437 Temperature: 0.900000 Total energy: -490.975914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.975914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.987955 (E_RNA) where: Base-Base interactions energy: -336.693 where: short stacking energy: -156.451 Base-Backbone interact. energy: -0.400 local terms energy: -153.895077 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -46.112 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -486.351747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.351747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.411005 (E_RNA) where: Base-Base interactions energy: -326.582 where: short stacking energy: -153.606 Base-Backbone interact. energy: -0.034 local terms energy: -159.795856 where: bonds (distance) C4'-P energy: -27.971 bonds (distance) P-C4' energy: -33.039 flat angles C4'-P-C4' energy: -32.488 flat angles P-C4'-P energy: -21.374 tors. eta vs tors. theta energy: -44.923 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: 2 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -471.468074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.468074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.525461 (E_RNA) where: Base-Base interactions energy: -327.289 where: short stacking energy: -148.240 Base-Backbone interact. energy: -0.017 local terms energy: -144.219091 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -22.244 flat angles C4'-P-C4' energy: -28.048 flat angles P-C4'-P energy: -24.471 tors. eta vs tors. theta energy: -45.351 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -466.147420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.147420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.184996 (E_RNA) where: Base-Base interactions energy: -314.490 where: short stacking energy: -151.707 Base-Backbone interact. energy: 0.657 local terms energy: -152.352311 where: bonds (distance) C4'-P energy: -26.647 bonds (distance) P-C4' energy: -31.701 flat angles C4'-P-C4' energy: -33.526 flat angles P-C4'-P energy: -19.019 tors. eta vs tors. theta energy: -41.459 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: 6 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -416.169897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.169897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.240230 (E_RNA) where: Base-Base interactions energy: -276.686 where: short stacking energy: -120.741 Base-Backbone interact. energy: -0.172 local terms energy: -139.382053 where: bonds (distance) C4'-P energy: -22.820 bonds (distance) P-C4' energy: -27.717 flat angles C4'-P-C4' energy: -29.466 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -35.756 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: 7 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -377.339415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.339415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.388627 (E_RNA) where: Base-Base interactions energy: -255.241 where: short stacking energy: -111.261 Base-Backbone interact. energy: -0.695 local terms energy: -121.452393 where: bonds (distance) C4'-P energy: -25.017 bonds (distance) P-C4' energy: -25.200 flat angles C4'-P-C4' energy: -24.627 flat angles P-C4'-P energy: -20.357 tors. eta vs tors. theta energy: -26.251 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: 437 Temperature: 1.200000 Total energy: -388.497245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.497245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.573302 (E_RNA) where: Base-Base interactions energy: -265.149 where: short stacking energy: -122.593 Base-Backbone interact. energy: -0.145 local terms energy: -123.279766 where: bonds (distance) C4'-P energy: -24.664 bonds (distance) P-C4' energy: -21.938 flat angles C4'-P-C4' energy: -28.365 flat angles P-C4'-P energy: -17.962 tors. eta vs tors. theta energy: -30.351 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -311.468068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.468068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.469914 (E_RNA) where: Base-Base interactions energy: -209.712 where: short stacking energy: -93.572 Base-Backbone interact. energy: -0.205 local terms energy: -101.553081 where: bonds (distance) C4'-P energy: -19.579 bonds (distance) P-C4' energy: -22.413 flat angles C4'-P-C4' energy: -26.359 flat angles P-C4'-P energy: -10.813 tors. eta vs tors. theta energy: -22.389 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -303.604430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.604430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.677184 (E_RNA) where: Base-Base interactions energy: -202.802 where: short stacking energy: -91.125 Base-Backbone interact. energy: 3.375 local terms energy: -104.250342 where: bonds (distance) C4'-P energy: -18.037 bonds (distance) P-C4' energy: -29.664 flat angles C4'-P-C4' energy: -21.811 flat angles P-C4'-P energy: -15.790 tors. eta vs tors. theta energy: -18.948 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: 3 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -282.144535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.144535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.361487 (E_RNA) where: Base-Base interactions energy: -180.514 where: short stacking energy: -78.686 Base-Backbone interact. energy: -1.683 local terms energy: -100.164084 where: bonds (distance) C4'-P energy: -23.438 bonds (distance) P-C4' energy: -21.989 flat angles C4'-P-C4' energy: -27.134 flat angles P-C4'-P energy: -10.097 tors. eta vs tors. theta energy: -17.506 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: 10 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -492.657652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.657652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.814049 (E_RNA) where: Base-Base interactions energy: -329.649 where: short stacking energy: -157.444 Base-Backbone interact. energy: -0.008 local terms energy: -163.156218 where: bonds (distance) C4'-P energy: -30.079 bonds (distance) P-C4' energy: -33.726 flat angles C4'-P-C4' energy: -31.234 flat angles P-C4'-P energy: -23.089 tors. eta vs tors. theta energy: -45.028 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: 5 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -482.705645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.705645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.802970 (E_RNA) where: Base-Base interactions energy: -328.020 where: short stacking energy: -159.352 Base-Backbone interact. energy: -0.283 local terms energy: -154.500074 where: bonds (distance) C4'-P energy: -29.433 bonds (distance) P-C4' energy: -31.511 flat angles C4'-P-C4' energy: -27.342 flat angles P-C4'-P energy: -19.589 tors. eta vs tors. theta energy: -46.626 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -474.549186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.549186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.568199 (E_RNA) where: Base-Base interactions energy: -335.719 where: short stacking energy: -150.107 Base-Backbone interact. energy: -1.342 local terms energy: -137.507361 where: bonds (distance) C4'-P energy: -25.662 bonds (distance) P-C4' energy: -22.143 flat angles C4'-P-C4' energy: -24.130 flat angles P-C4'-P energy: -23.722 tors. eta vs tors. theta energy: -41.850 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -463.126461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.126461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.149181 (E_RNA) where: Base-Base interactions energy: -323.816 where: short stacking energy: -151.500 Base-Backbone interact. energy: -0.284 local terms energy: -139.049038 where: bonds (distance) C4'-P energy: -18.590 bonds (distance) P-C4' energy: -28.105 flat angles C4'-P-C4' energy: -25.885 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -45.752 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -408.732388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.732388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.770352 (E_RNA) where: Base-Base interactions energy: -280.825 where: short stacking energy: -126.054 Base-Backbone interact. energy: -0.229 local terms energy: -127.716129 where: bonds (distance) C4'-P energy: -22.127 bonds (distance) P-C4' energy: -23.302 flat angles C4'-P-C4' energy: -27.446 flat angles P-C4'-P energy: -17.526 tors. eta vs tors. theta energy: -37.315 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -365.269866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.269866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.331178 (E_RNA) where: Base-Base interactions energy: -238.093 where: short stacking energy: -112.960 Base-Backbone interact. energy: -0.236 local terms energy: -127.002938 where: bonds (distance) C4'-P energy: -25.753 bonds (distance) P-C4' energy: -24.743 flat angles C4'-P-C4' energy: -26.036 flat angles P-C4'-P energy: -20.887 tors. eta vs tors. theta energy: -29.584 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: 9 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -374.023814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.023814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.023814 (E_RNA) where: Base-Base interactions energy: -258.717 where: short stacking energy: -121.297 Base-Backbone interact. energy: -0.087 local terms energy: -115.219457 where: bonds (distance) C4'-P energy: -22.178 bonds (distance) P-C4' energy: -19.007 flat angles C4'-P-C4' energy: -28.660 flat angles P-C4'-P energy: -16.069 tors. eta vs tors. theta energy: -29.306 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: 8, replica: 4 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -347.341677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.341677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.497205 (E_RNA) where: Base-Base interactions energy: -224.052 where: short stacking energy: -103.648 Base-Backbone interact. energy: -0.543 local terms energy: -122.901667 where: bonds (distance) C4'-P energy: -22.502 bonds (distance) P-C4' energy: -25.303 flat angles C4'-P-C4' energy: -27.714 flat angles P-C4'-P energy: -20.631 tors. eta vs tors. theta energy: -26.752 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: 1 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -351.142595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.142595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.221135 (E_RNA) where: Base-Base interactions energy: -232.206 where: short stacking energy: -102.324 Base-Backbone interact. energy: -0.118 local terms energy: -118.897381 where: bonds (distance) C4'-P energy: -23.571 bonds (distance) P-C4' energy: -21.264 flat angles C4'-P-C4' energy: -22.080 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -29.861 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: 3 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -271.288895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.288895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.499172 (E_RNA) where: Base-Base interactions energy: -172.107 where: short stacking energy: -71.310 Base-Backbone interact. energy: -0.418 local terms energy: -98.974777 where: bonds (distance) C4'-P energy: -28.353 bonds (distance) P-C4' energy: -21.867 flat angles C4'-P-C4' energy: -27.165 flat angles P-C4'-P energy: -14.344 tors. eta vs tors. theta energy: -7.246 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: 10 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -486.439914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.439914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.481033 (E_RNA) where: Base-Base interactions energy: -330.474 where: short stacking energy: -153.459 Base-Backbone interact. energy: -0.050 local terms energy: -155.957713 where: bonds (distance) C4'-P energy: -26.022 bonds (distance) P-C4' energy: -30.010 flat angles C4'-P-C4' energy: -31.361 flat angles P-C4'-P energy: -23.956 tors. eta vs tors. theta energy: -44.609 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: 439 Temperature: 0.950000 Total energy: -475.673281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.673281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.776233 (E_RNA) where: Base-Base interactions energy: -320.964 where: short stacking energy: -147.457 Base-Backbone interact. energy: -0.768 local terms energy: -154.043747 where: bonds (distance) C4'-P energy: -27.894 bonds (distance) P-C4' energy: -24.346 flat angles C4'-P-C4' energy: -29.946 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: -47.692 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: 8 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -477.170724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.170724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.252176 (E_RNA) where: Base-Base interactions energy: -331.642 where: short stacking energy: -155.844 Base-Backbone interact. energy: -0.055 local terms energy: -145.555635 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -29.418 flat angles P-C4'-P energy: -22.027 tors. eta vs tors. theta energy: -45.325 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -452.545083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.545083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.823366 (E_RNA) where: Base-Base interactions energy: -307.015 where: short stacking energy: -144.881 Base-Backbone interact. energy: -0.543 local terms energy: -145.265317 where: bonds (distance) C4'-P energy: -26.033 bonds (distance) P-C4' energy: -25.201 flat angles C4'-P-C4' energy: -31.758 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -40.205 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -422.805508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.805508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.992134 (E_RNA) where: Base-Base interactions energy: -280.345 where: short stacking energy: -118.271 Base-Backbone interact. energy: -0.049 local terms energy: -142.598651 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -25.932 flat angles C4'-P-C4' energy: -33.175 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -34.472 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -453.486060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.486060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.523094 (E_RNA) where: Base-Base interactions energy: -303.475 where: short stacking energy: -141.871 Base-Backbone interact. energy: -0.005 local terms energy: -150.043541 where: bonds (distance) C4'-P energy: -28.427 bonds (distance) P-C4' energy: -27.335 flat angles C4'-P-C4' energy: -32.262 flat angles P-C4'-P energy: -20.382 tors. eta vs tors. theta energy: -41.637 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -346.509644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.509644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.584446 (E_RNA) where: Base-Base interactions energy: -222.203 where: short stacking energy: -101.681 Base-Backbone interact. energy: 0.513 local terms energy: -124.893903 where: bonds (distance) C4'-P energy: -29.087 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -27.581 flat angles P-C4'-P energy: -17.771 tors. eta vs tors. theta energy: -24.849 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: 4 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -348.512649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.512649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.606014 (E_RNA) where: Base-Base interactions energy: -245.868 where: short stacking energy: -111.898 Base-Backbone interact. energy: -0.493 local terms energy: -102.245525 where: bonds (distance) C4'-P energy: -17.623 bonds (distance) P-C4' energy: -28.219 flat angles C4'-P-C4' energy: -19.249 flat angles P-C4'-P energy: -15.633 tors. eta vs tors. theta energy: -21.521 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: 1 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -286.449483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.449483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.563689 (E_RNA) where: Base-Base interactions energy: -191.949 where: short stacking energy: -86.282 Base-Backbone interact. energy: -0.331 local terms energy: -94.283835 where: bonds (distance) C4'-P energy: -18.526 bonds (distance) P-C4' energy: -21.500 flat angles C4'-P-C4' energy: -18.755 flat angles P-C4'-P energy: -18.540 tors. eta vs tors. theta energy: -16.964 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -262.022629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.022629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.276378 (E_RNA) where: Base-Base interactions energy: -169.536 where: short stacking energy: -74.552 Base-Backbone interact. energy: -0.537 local terms energy: -92.203287 where: bonds (distance) C4'-P energy: -19.347 bonds (distance) P-C4' energy: -22.170 flat angles C4'-P-C4' energy: -28.794 flat angles P-C4'-P energy: -11.077 tors. eta vs tors. theta energy: -10.815 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -486.064716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.064716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.064716 (E_RNA) where: Base-Base interactions energy: -336.140 where: short stacking energy: -158.230 Base-Backbone interact. energy: -0.001 local terms energy: -149.923459 where: bonds (distance) C4'-P energy: -27.281 bonds (distance) P-C4' energy: -24.712 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -25.460 tors. eta vs tors. theta energy: -42.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -485.419986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.419986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.419986 (E_RNA) where: Base-Base interactions energy: -333.262 where: short stacking energy: -158.285 Base-Backbone interact. energy: -0.077 local terms energy: -152.080838 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -30.125 flat angles C4'-P-C4' energy: -29.913 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -45.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -476.700211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.700211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.835683 (E_RNA) where: Base-Base interactions energy: -320.213 where: short stacking energy: -146.218 Base-Backbone interact. energy: -0.017 local terms energy: -156.606379 where: bonds (distance) C4'-P energy: -25.140 bonds (distance) P-C4' energy: -28.261 flat angles C4'-P-C4' energy: -32.887 flat angles P-C4'-P energy: -25.405 tors. eta vs tors. theta energy: -44.914 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: 2 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -423.479321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.479321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.590005 (E_RNA) where: Base-Base interactions energy: -283.692 where: short stacking energy: -125.877 Base-Backbone interact. energy: -0.165 local terms energy: -139.733527 where: bonds (distance) C4'-P energy: -20.576 bonds (distance) P-C4' energy: -28.658 flat angles C4'-P-C4' energy: -30.531 flat angles P-C4'-P energy: -22.145 tors. eta vs tors. theta energy: -37.824 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: 440 Temperature: 1.100000 Total energy: -450.623097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.623097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.739208 (E_RNA) where: Base-Base interactions energy: -310.655 where: short stacking energy: -141.082 Base-Backbone interact. energy: -0.187 local terms energy: -139.897091 where: bonds (distance) C4'-P energy: -23.587 bonds (distance) P-C4' energy: -27.914 flat angles C4'-P-C4' energy: -27.450 flat angles P-C4'-P energy: -18.104 tors. eta vs tors. theta energy: -42.841 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: 6 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -402.576293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.576293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.576293 (E_RNA) where: Base-Base interactions energy: -267.771 where: short stacking energy: -119.606 Base-Backbone interact. energy: -0.643 local terms energy: -134.162561 where: bonds (distance) C4'-P energy: -28.568 bonds (distance) P-C4' energy: -24.541 flat angles C4'-P-C4' energy: -28.292 flat angles P-C4'-P energy: -17.625 tors. eta vs tors. theta energy: -35.137 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -355.329750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.329750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.549962 (E_RNA) where: Base-Base interactions energy: -235.395 where: short stacking energy: -109.987 Base-Backbone interact. energy: -0.235 local terms energy: -119.919803 where: bonds (distance) C4'-P energy: -27.906 bonds (distance) P-C4' energy: -22.041 flat angles C4'-P-C4' energy: -25.926 flat angles P-C4'-P energy: -15.080 tors. eta vs tors. theta energy: -28.967 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -334.467703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.467703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.676580 (E_RNA) where: Base-Base interactions energy: -220.513 where: short stacking energy: -100.725 Base-Backbone interact. energy: -0.057 local terms energy: -114.107239 where: bonds (distance) C4'-P energy: -27.622 bonds (distance) P-C4' energy: -20.699 flat angles C4'-P-C4' energy: -19.405 flat angles P-C4'-P energy: -19.575 tors. eta vs tors. theta energy: -26.806 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: 1 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -302.741853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.741853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.918563 (E_RNA) where: Base-Base interactions energy: -201.245 where: short stacking energy: -89.633 Base-Backbone interact. energy: -0.332 local terms energy: -101.341017 where: bonds (distance) C4'-P energy: -17.632 bonds (distance) P-C4' energy: -22.574 flat angles C4'-P-C4' energy: -23.558 flat angles P-C4'-P energy: -15.560 tors. eta vs tors. theta energy: -22.017 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -278.183644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.183644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.192854 (E_RNA) where: Base-Base interactions energy: -179.035 where: short stacking energy: -76.878 Base-Backbone interact. energy: -0.337 local terms energy: -98.821054 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -27.089 flat angles C4'-P-C4' energy: -20.946 flat angles P-C4'-P energy: -15.027 tors. eta vs tors. theta energy: -10.859 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -476.610176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.610176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.610176 (E_RNA) where: Base-Base interactions energy: -326.686 where: short stacking energy: -152.415 Base-Backbone interact. energy: -0.137 local terms energy: -149.786988 where: bonds (distance) C4'-P energy: -26.025 bonds (distance) P-C4' energy: -27.368 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -42.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -477.733129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.733129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.744987 (E_RNA) where: Base-Base interactions energy: -329.798 where: short stacking energy: -152.127 Base-Backbone interact. energy: -0.003 local terms energy: -147.943421 where: bonds (distance) C4'-P energy: -24.116 bonds (distance) P-C4' energy: -27.200 flat angles C4'-P-C4' energy: -31.017 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -42.984 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: 8 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -463.146116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.146116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.326702 (E_RNA) where: Base-Base interactions energy: -322.791 where: short stacking energy: -151.710 Base-Backbone interact. energy: -0.073 local terms energy: -140.462147 where: bonds (distance) C4'-P energy: -26.092 bonds (distance) P-C4' energy: -28.149 flat angles C4'-P-C4' energy: -25.886 flat angles P-C4'-P energy: -17.746 tors. eta vs tors. theta energy: -42.589 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -458.137056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.137056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.287658 (E_RNA) where: Base-Base interactions energy: -308.113 where: short stacking energy: -139.661 Base-Backbone interact. energy: -1.640 local terms energy: -148.534857 where: bonds (distance) C4'-P energy: -28.402 bonds (distance) P-C4' energy: -24.847 flat angles C4'-P-C4' energy: -29.511 flat angles P-C4'-P energy: -20.103 tors. eta vs tors. theta energy: -45.672 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: 441 Temperature: 1.100000 Total energy: -416.593813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.593813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.688788 (E_RNA) where: Base-Base interactions energy: -288.360 where: short stacking energy: -138.716 Base-Backbone interact. energy: -1.123 local terms energy: -127.205275 where: bonds (distance) C4'-P energy: -21.857 bonds (distance) P-C4' energy: -25.936 flat angles C4'-P-C4' energy: -25.664 flat angles P-C4'-P energy: -17.471 tors. eta vs tors. theta energy: -36.278 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: 6 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -407.318335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.318335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.333514 (E_RNA) where: Base-Base interactions energy: -280.625 where: short stacking energy: -123.460 Base-Backbone interact. energy: -0.349 local terms energy: -126.359532 where: bonds (distance) C4'-P energy: -18.095 bonds (distance) P-C4' energy: -29.451 flat angles C4'-P-C4' energy: -26.207 flat angles P-C4'-P energy: -17.413 tors. eta vs tors. theta energy: -35.194 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: 441 Temperature: 1.200000 Total energy: -350.629028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.629028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.658676 (E_RNA) where: Base-Base interactions energy: -236.827 where: short stacking energy: -110.182 Base-Backbone interact. energy: -0.292 local terms energy: -113.539819 where: bonds (distance) C4'-P energy: -21.621 bonds (distance) P-C4' energy: -24.554 flat angles C4'-P-C4' energy: -26.623 flat angles P-C4'-P energy: -17.210 tors. eta vs tors. theta energy: -23.532 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -303.056052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.056052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.071121 (E_RNA) where: Base-Base interactions energy: -183.635 where: short stacking energy: -89.244 Base-Backbone interact. energy: 0.907 local terms energy: -120.343207 where: bonds (distance) C4'-P energy: -26.695 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -27.510 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: -14.982 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: 4 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -313.369570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.369570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.377628 (E_RNA) where: Base-Base interactions energy: -220.833 where: short stacking energy: -93.367 Base-Backbone interact. energy: -1.416 local terms energy: -91.128781 where: bonds (distance) C4'-P energy: -11.033 bonds (distance) P-C4' energy: -23.280 flat angles C4'-P-C4' energy: -24.695 flat angles P-C4'-P energy: -18.001 tors. eta vs tors. theta energy: -14.120 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -290.943926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.943926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.055798 (E_RNA) where: Base-Base interactions energy: -178.371 where: short stacking energy: -76.060 Base-Backbone interact. energy: -0.423 local terms energy: -112.261280 where: bonds (distance) C4'-P energy: -24.795 bonds (distance) P-C4' energy: -31.244 flat angles C4'-P-C4' energy: -23.083 flat angles P-C4'-P energy: -13.430 tors. eta vs tors. theta energy: -19.709 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: 10 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -486.462854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.462854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.530441 (E_RNA) where: Base-Base interactions energy: -328.120 where: short stacking energy: -154.672 Base-Backbone interact. energy: -0.574 local terms energy: -157.836389 where: bonds (distance) C4'-P energy: -32.435 bonds (distance) P-C4' energy: -26.779 flat angles C4'-P-C4' energy: -31.262 flat angles P-C4'-P energy: -21.215 tors. eta vs tors. theta energy: -46.145 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -465.993801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.993801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.256331 (E_RNA) where: Base-Base interactions energy: -323.576 where: short stacking energy: -146.862 Base-Backbone interact. energy: -0.063 local terms energy: -142.616813 where: bonds (distance) C4'-P energy: -28.365 bonds (distance) P-C4' energy: -19.282 flat angles C4'-P-C4' energy: -26.469 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -45.918 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: 3, replica: 8 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -477.589668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.589668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.615832 (E_RNA) where: Base-Base interactions energy: -328.484 where: short stacking energy: -149.294 Base-Backbone interact. energy: -1.382 local terms energy: -147.749799 where: bonds (distance) C4'-P energy: -25.911 bonds (distance) P-C4' energy: -27.833 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -19.737 tors. eta vs tors. theta energy: -43.523 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -460.951201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.951201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.967409 (E_RNA) where: Base-Base interactions energy: -316.907 where: short stacking energy: -142.486 Base-Backbone interact. energy: -0.073 local terms energy: -143.987868 where: bonds (distance) C4'-P energy: -27.752 bonds (distance) P-C4' energy: -22.544 flat angles C4'-P-C4' energy: -30.035 flat angles P-C4'-P energy: -20.523 tors. eta vs tors. theta energy: -43.134 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -404.971962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.971962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.044284 (E_RNA) where: Base-Base interactions energy: -274.989 where: short stacking energy: -126.505 Base-Backbone interact. energy: -0.196 local terms energy: -129.858294 where: bonds (distance) C4'-P energy: -29.428 bonds (distance) P-C4' energy: -23.255 flat angles C4'-P-C4' energy: -25.793 flat angles P-C4'-P energy: -16.995 tors. eta vs tors. theta energy: -34.388 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -412.273316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.273316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.274449 (E_RNA) where: Base-Base interactions energy: -277.054 where: short stacking energy: -131.523 Base-Backbone interact. energy: -0.027 local terms energy: -135.194039 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -27.403 flat angles C4'-P-C4' energy: -27.222 flat angles P-C4'-P energy: -18.850 tors. eta vs tors. theta energy: -38.053 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: 442 Temperature: 1.200000 Total energy: -366.858671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.858671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.860379 (E_RNA) where: Base-Base interactions energy: -259.761 where: short stacking energy: -104.363 Base-Backbone interact. energy: 0.771 local terms energy: -107.869777 where: bonds (distance) C4'-P energy: -20.083 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -29.459 flat angles P-C4'-P energy: -7.890 tors. eta vs tors. theta energy: -24.024 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: 8, replica: 1 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -304.781465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.781465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.781465 (E_RNA) where: Base-Base interactions energy: -203.777 where: short stacking energy: -100.871 Base-Backbone interact. energy: -0.323 local terms energy: -100.681286 where: bonds (distance) C4'-P energy: -22.847 bonds (distance) P-C4' energy: -23.265 flat angles C4'-P-C4' energy: -21.558 flat angles P-C4'-P energy: -16.508 tors. eta vs tors. theta energy: -16.504 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -307.238578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.238578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.238578 (E_RNA) where: Base-Base interactions energy: -210.245 where: short stacking energy: -92.341 Base-Backbone interact. energy: -0.452 local terms energy: -96.540871 where: bonds (distance) C4'-P energy: -20.560 bonds (distance) P-C4' energy: -21.832 flat angles C4'-P-C4' energy: -20.343 flat angles P-C4'-P energy: -12.444 tors. eta vs tors. theta energy: -21.362 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: 10, replica: 3 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -276.439160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.439160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.714072 (E_RNA) where: Base-Base interactions energy: -178.004 where: short stacking energy: -71.998 Base-Backbone interact. energy: 1.414 local terms energy: -100.124910 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -22.048 flat angles C4'-P-C4' energy: -23.344 flat angles P-C4'-P energy: -18.083 tors. eta vs tors. theta energy: -14.464 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -487.596971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.596971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.949359 (E_RNA) where: Base-Base interactions energy: -333.768 where: short stacking energy: -151.491 Base-Backbone interact. energy: -0.033 local terms energy: -154.148444 where: bonds (distance) C4'-P energy: -27.091 bonds (distance) P-C4' energy: -28.529 flat angles C4'-P-C4' energy: -31.645 flat angles P-C4'-P energy: -25.622 tors. eta vs tors. theta energy: -41.261 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: 2, replica: 8 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -482.375750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.375750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.417525 (E_RNA) where: Base-Base interactions energy: -329.742 where: short stacking energy: -156.992 Base-Backbone interact. energy: -0.022 local terms energy: -152.652877 where: bonds (distance) C4'-P energy: -27.679 bonds (distance) P-C4' energy: -28.890 flat angles C4'-P-C4' energy: -32.406 flat angles P-C4'-P energy: -19.765 tors. eta vs tors. theta energy: -43.913 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: 443 Temperature: 1.000000 Total energy: -480.885163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.885163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.903538 (E_RNA) where: Base-Base interactions energy: -323.008 where: short stacking energy: -151.270 Base-Backbone interact. energy: -0.292 local terms energy: -157.603493 where: bonds (distance) C4'-P energy: -28.662 bonds (distance) P-C4' energy: -26.490 flat angles C4'-P-C4' energy: -30.432 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -49.393 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: 443 Temperature: 1.050000 Total energy: -465.650284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.650284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.809701 (E_RNA) where: Base-Base interactions energy: -322.209 where: short stacking energy: -147.881 Base-Backbone interact. energy: -0.148 local terms energy: -143.452816 where: bonds (distance) C4'-P energy: -20.674 bonds (distance) P-C4' energy: -24.405 flat angles C4'-P-C4' energy: -32.213 flat angles P-C4'-P energy: -19.136 tors. eta vs tors. theta energy: -47.025 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -420.334175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.334175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.512430 (E_RNA) where: Base-Base interactions energy: -287.749 where: short stacking energy: -130.456 Base-Backbone interact. energy: 0.060 local terms energy: -132.823342 where: bonds (distance) C4'-P energy: -18.468 bonds (distance) P-C4' energy: -25.609 flat angles C4'-P-C4' energy: -23.021 flat angles P-C4'-P energy: -22.854 tors. eta vs tors. theta energy: -42.872 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: 9 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -405.036412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.036412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.405232 (E_RNA) where: Base-Base interactions energy: -277.137 where: short stacking energy: -117.718 Base-Backbone interact. energy: -0.660 local terms energy: -127.607984 where: bonds (distance) C4'-P energy: -20.275 bonds (distance) P-C4' energy: -26.078 flat angles C4'-P-C4' energy: -27.294 flat angles P-C4'-P energy: -19.773 tors. eta vs tors. theta energy: -34.188 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -389.131610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.131610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.143177 (E_RNA) where: Base-Base interactions energy: -270.913 where: short stacking energy: -120.697 Base-Backbone interact. energy: -0.115 local terms energy: -118.114449 where: bonds (distance) C4'-P energy: -17.937 bonds (distance) P-C4' energy: -18.577 flat angles C4'-P-C4' energy: -23.072 flat angles P-C4'-P energy: -21.350 tors. eta vs tors. theta energy: -37.178 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: 1 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -300.629137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.629137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.793098 (E_RNA) where: Base-Base interactions energy: -190.201 where: short stacking energy: -86.728 Base-Backbone interact. energy: -1.152 local terms energy: -109.440389 where: bonds (distance) C4'-P energy: -24.875 bonds (distance) P-C4' energy: -26.582 flat angles C4'-P-C4' energy: -22.491 flat angles P-C4'-P energy: -18.225 tors. eta vs tors. theta energy: -17.267 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -300.053180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.053180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.107640 (E_RNA) where: Base-Base interactions energy: -194.310 where: short stacking energy: -90.459 Base-Backbone interact. energy: -0.098 local terms energy: -105.699522 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -16.906 flat angles C4'-P-C4' energy: -26.814 flat angles P-C4'-P energy: -13.420 tors. eta vs tors. theta energy: -24.684 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -286.442174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.442174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.795953 (E_RNA) where: Base-Base interactions energy: -180.313 where: short stacking energy: -86.742 Base-Backbone interact. energy: -0.746 local terms energy: -105.736905 where: bonds (distance) C4'-P energy: -28.191 bonds (distance) P-C4' energy: -23.461 flat angles C4'-P-C4' energy: -14.460 flat angles P-C4'-P energy: -19.221 tors. eta vs tors. theta energy: -20.404 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: 1, replica: 10 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -481.431653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.431653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.431653 (E_RNA) where: Base-Base interactions energy: -338.626 where: short stacking energy: -154.827 Base-Backbone interact. energy: -0.113 local terms energy: -142.692587 where: bonds (distance) C4'-P energy: -25.438 bonds (distance) P-C4' energy: -27.376 flat angles C4'-P-C4' energy: -23.722 flat angles P-C4'-P energy: -21.260 tors. eta vs tors. theta energy: -44.897 Dist. restrs. and SS energy: 0.000 (S_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: 444 Temperature: 0.950000 Total energy: -477.753314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.753314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.958501 (E_RNA) where: Base-Base interactions energy: -337.453 where: short stacking energy: -151.703 Base-Backbone interact. energy: -0.455 local terms energy: -140.050903 where: bonds (distance) C4'-P energy: -22.122 bonds (distance) P-C4' energy: -25.312 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: -42.231 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -465.877047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.877047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.884710 (E_RNA) where: Base-Base interactions energy: -324.886 where: short stacking energy: -146.829 Base-Backbone interact. energy: 2.075 local terms energy: -143.073710 where: bonds (distance) C4'-P energy: -24.783 bonds (distance) P-C4' energy: -26.626 flat angles C4'-P-C4' energy: -29.645 flat angles P-C4'-P energy: -19.296 tors. eta vs tors. theta energy: -42.724 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: 444 Temperature: 1.050000 Total energy: -464.229617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.229617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.272965 (E_RNA) where: Base-Base interactions energy: -307.638 where: short stacking energy: -143.596 Base-Backbone interact. energy: -0.334 local terms energy: -156.300928 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -28.613 flat angles C4'-P-C4' energy: -35.380 flat angles P-C4'-P energy: -24.539 tors. eta vs tors. theta energy: -44.827 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -424.621576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.621576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.661504 (E_RNA) where: Base-Base interactions energy: -293.906 where: short stacking energy: -138.616 Base-Backbone interact. energy: -0.199 local terms energy: -130.556440 where: bonds (distance) C4'-P energy: -21.032 bonds (distance) P-C4' energy: -23.184 flat angles C4'-P-C4' energy: -22.427 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: -41.169 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: 444 Temperature: 1.150000 Total energy: -412.398725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.398725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.484290 (E_RNA) where: Base-Base interactions energy: -272.774 where: short stacking energy: -119.188 Base-Backbone interact. energy: -0.489 local terms energy: -139.221764 where: bonds (distance) C4'-P energy: -26.016 bonds (distance) P-C4' energy: -28.684 flat angles C4'-P-C4' energy: -31.442 flat angles P-C4'-P energy: -21.976 tors. eta vs tors. theta energy: -31.105 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -392.687281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.687281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.760634 (E_RNA) where: Base-Base interactions energy: -272.069 where: short stacking energy: -122.881 Base-Backbone interact. energy: -0.080 local terms energy: -120.611196 where: bonds (distance) C4'-P energy: -22.003 bonds (distance) P-C4' energy: -22.428 flat angles C4'-P-C4' energy: -26.354 flat angles P-C4'-P energy: -16.481 tors. eta vs tors. theta energy: -33.345 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: 444 Temperature: 1.250000 Total energy: -299.770949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.770949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.039718 (E_RNA) where: Base-Base interactions energy: -206.421 where: short stacking energy: -96.713 Base-Backbone interact. energy: 2.963 local terms energy: -96.581560 where: bonds (distance) C4'-P energy: -22.925 bonds (distance) P-C4' energy: -25.003 flat angles C4'-P-C4' energy: -15.113 flat angles P-C4'-P energy: -12.000 tors. eta vs tors. theta energy: -21.542 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -279.346510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.346510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.566138 (E_RNA) where: Base-Base interactions energy: -202.881 where: short stacking energy: -88.988 Base-Backbone interact. energy: -0.407 local terms energy: -76.277846 where: bonds (distance) C4'-P energy: -19.639 bonds (distance) P-C4' energy: -15.613 flat angles C4'-P-C4' energy: -14.820 flat angles P-C4'-P energy: -8.583 tors. eta vs tors. theta energy: -17.623 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: 4 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -283.667218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.667218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.893742 (E_RNA) where: Base-Base interactions energy: -189.158 where: short stacking energy: -83.267 Base-Backbone interact. energy: 1.852 local terms energy: -96.587887 where: bonds (distance) C4'-P energy: -15.963 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -24.321 flat angles P-C4'-P energy: -15.705 tors. eta vs tors. theta energy: -12.212 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -496.598302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.598302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.650271 (E_RNA) where: Base-Base interactions energy: -342.315 where: short stacking energy: -156.560 Base-Backbone interact. energy: 0.017 local terms energy: -154.352758 where: bonds (distance) C4'-P energy: -29.388 bonds (distance) P-C4' energy: -25.983 flat angles C4'-P-C4' energy: -27.854 flat angles P-C4'-P energy: -25.873 tors. eta vs tors. theta energy: -45.255 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: 7 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -479.703542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.703542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.874498 (E_RNA) where: Base-Base interactions energy: -328.987 where: short stacking energy: -147.841 Base-Backbone interact. energy: -0.413 local terms energy: -150.474435 where: bonds (distance) C4'-P energy: -28.034 bonds (distance) P-C4' energy: -21.492 flat angles C4'-P-C4' energy: -31.913 flat angles P-C4'-P energy: -25.089 tors. eta vs tors. theta energy: -43.946 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -474.501382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.501382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.627869 (E_RNA) where: Base-Base interactions energy: -314.593 where: short stacking energy: -144.771 Base-Backbone interact. energy: -0.176 local terms energy: -159.858212 where: bonds (distance) C4'-P energy: -28.700 bonds (distance) P-C4' energy: -27.736 flat angles C4'-P-C4' energy: -33.149 flat angles P-C4'-P energy: -27.144 tors. eta vs tors. theta energy: -43.129 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: 6 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -440.556780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.556780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.635603 (E_RNA) where: Base-Base interactions energy: -295.596 where: short stacking energy: -139.417 Base-Backbone interact. energy: -0.144 local terms energy: -144.895348 where: bonds (distance) C4'-P energy: -25.358 bonds (distance) P-C4' energy: -29.399 flat angles C4'-P-C4' energy: -29.138 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -39.062 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: 5 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -427.452890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.452890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.495386 (E_RNA) where: Base-Base interactions energy: -281.855 where: short stacking energy: -133.741 Base-Backbone interact. energy: -0.630 local terms energy: -145.010186 where: bonds (distance) C4'-P energy: -23.071 bonds (distance) P-C4' energy: -29.359 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -22.400 tors. eta vs tors. theta energy: -39.682 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: 445 Temperature: 1.150000 Total energy: -402.900224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.900224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.980401 (E_RNA) where: Base-Base interactions energy: -276.872 where: short stacking energy: -128.956 Base-Backbone interact. energy: -0.569 local terms energy: -125.539599 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -23.612 flat angles C4'-P-C4' energy: -27.365 flat angles P-C4'-P energy: -17.506 tors. eta vs tors. theta energy: -33.587 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -397.156513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.156513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.260373 (E_RNA) where: Base-Base interactions energy: -260.862 where: short stacking energy: -130.831 Base-Backbone interact. energy: -0.220 local terms energy: -136.178364 where: bonds (distance) C4'-P energy: -26.568 bonds (distance) P-C4' energy: -27.894 flat angles C4'-P-C4' energy: -28.490 flat angles P-C4'-P energy: -18.794 tors. eta vs tors. theta energy: -34.432 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: 445 Temperature: 1.250000 Total energy: -303.346984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.346984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.776044 (E_RNA) where: Base-Base interactions energy: -195.301 where: short stacking energy: -92.327 Base-Backbone interact. energy: -0.095 local terms energy: -108.380529 where: bonds (distance) C4'-P energy: -22.034 bonds (distance) P-C4' energy: -25.623 flat angles C4'-P-C4' energy: -25.496 flat angles P-C4'-P energy: -15.561 tors. eta vs tors. theta energy: -19.666 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: 9, replica: 3 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -290.631037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.631037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.842027 (E_RNA) where: Base-Base interactions energy: -192.901 where: short stacking energy: -87.719 Base-Backbone interact. energy: -0.508 local terms energy: -97.432863 where: bonds (distance) C4'-P energy: -20.377 bonds (distance) P-C4' energy: -26.105 flat angles C4'-P-C4' energy: -19.058 flat angles P-C4'-P energy: -15.788 tors. eta vs tors. theta energy: -16.104 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: 4 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -270.739562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.739562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.789976 (E_RNA) where: Base-Base interactions energy: -181.373 where: short stacking energy: -81.706 Base-Backbone interact. energy: -0.849 local terms energy: -88.568363 where: bonds (distance) C4'-P energy: -25.147 bonds (distance) P-C4' energy: -12.651 flat angles C4'-P-C4' energy: -23.348 flat angles P-C4'-P energy: -10.033 tors. eta vs tors. theta energy: -17.390 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -487.262054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.262054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.282878 (E_RNA) where: Base-Base interactions energy: -334.901 where: short stacking energy: -147.826 Base-Backbone interact. energy: -1.356 local terms energy: -151.026229 where: bonds (distance) C4'-P energy: -27.648 bonds (distance) P-C4' energy: -29.699 flat angles C4'-P-C4' energy: -29.642 flat angles P-C4'-P energy: -18.020 tors. eta vs tors. theta energy: -46.017 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: 446 Temperature: 0.950000 Total energy: -480.896980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.896980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.949860 (E_RNA) where: Base-Base interactions energy: -338.514 where: short stacking energy: -152.113 Base-Backbone interact. energy: 1.380 local terms energy: -143.815428 where: bonds (distance) C4'-P energy: -24.789 bonds (distance) P-C4' energy: -25.003 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -17.390 tors. eta vs tors. theta energy: -46.259 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: 8 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -467.089903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.089903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.196604 (E_RNA) where: Base-Base interactions energy: -328.397 where: short stacking energy: -143.618 Base-Backbone interact. energy: 2.426 local terms energy: -141.225883 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -22.484 flat angles C4'-P-C4' energy: -26.598 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -43.792 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: 6 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -459.044911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.044911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.066773 (E_RNA) where: Base-Base interactions energy: -309.338 where: short stacking energy: -135.128 Base-Backbone interact. energy: -0.369 local terms energy: -149.359755 where: bonds (distance) C4'-P energy: -24.882 bonds (distance) P-C4' energy: -27.102 flat angles C4'-P-C4' energy: -32.311 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -44.706 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -417.056501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.056501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.136807 (E_RNA) where: Base-Base interactions energy: -286.530 where: short stacking energy: -127.896 Base-Backbone interact. energy: 0.714 local terms energy: -131.320805 where: bonds (distance) C4'-P energy: -23.658 bonds (distance) P-C4' energy: -22.705 flat angles C4'-P-C4' energy: -22.529 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -38.775 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: 5 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -440.744706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.744706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.977566 (E_RNA) where: Base-Base interactions energy: -307.863 where: short stacking energy: -139.789 Base-Backbone interact. energy: -0.105 local terms energy: -133.009698 where: bonds (distance) C4'-P energy: -9.974 bonds (distance) P-C4' energy: -32.633 flat angles C4'-P-C4' energy: -28.673 flat angles P-C4'-P energy: -19.394 tors. eta vs tors. theta energy: -42.335 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -405.813566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.813566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.170657 (E_RNA) where: Base-Base interactions energy: -272.450 where: short stacking energy: -123.009 Base-Backbone interact. energy: -0.211 local terms energy: -133.510361 where: bonds (distance) C4'-P energy: -26.364 bonds (distance) P-C4' energy: -24.000 flat angles C4'-P-C4' energy: -25.500 flat angles P-C4'-P energy: -21.669 tors. eta vs tors. theta energy: -35.978 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -295.471388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.471388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.850921 (E_RNA) where: Base-Base interactions energy: -193.481 where: short stacking energy: -87.995 Base-Backbone interact. energy: -0.278 local terms energy: -102.091632 where: bonds (distance) C4'-P energy: -23.285 bonds (distance) P-C4' energy: -24.889 flat angles C4'-P-C4' energy: -23.982 flat angles P-C4'-P energy: -14.354 tors. eta vs tors. theta energy: -15.581 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: 4 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -342.614493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.614493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.807850 (E_RNA) where: Base-Base interactions energy: -237.711 where: short stacking energy: -107.220 Base-Backbone interact. energy: -0.820 local terms energy: -104.276773 where: bonds (distance) C4'-P energy: -17.709 bonds (distance) P-C4' energy: -20.899 flat angles C4'-P-C4' energy: -27.594 flat angles P-C4'-P energy: -14.649 tors. eta vs tors. theta energy: -23.427 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -296.979076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.979076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.140165 (E_RNA) where: Base-Base interactions energy: -179.229 where: short stacking energy: -86.831 Base-Backbone interact. energy: -0.218 local terms energy: -117.693971 where: bonds (distance) C4'-P energy: -25.637 bonds (distance) P-C4' energy: -28.503 flat angles C4'-P-C4' energy: -26.160 flat angles P-C4'-P energy: -17.817 tors. eta vs tors. theta energy: -19.577 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: 447 Temperature: 0.900000 Total energy: -484.321346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.321346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.352806 (E_RNA) where: Base-Base interactions energy: -337.528 where: short stacking energy: -154.290 Base-Backbone interact. energy: -0.200 local terms energy: -146.624313 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -30.228 flat angles C4'-P-C4' energy: -28.195 flat angles P-C4'-P energy: -18.997 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: 8 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -491.133871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.133871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.158588 (E_RNA) where: Base-Base interactions energy: -333.573 where: short stacking energy: -155.905 Base-Backbone interact. energy: -0.139 local terms energy: -157.446532 where: bonds (distance) C4'-P energy: -30.083 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -32.943 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -48.505 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: 447 Temperature: 1.000000 Total energy: -476.789910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.789910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.914621 (E_RNA) where: Base-Base interactions energy: -330.773 where: short stacking energy: -155.867 Base-Backbone interact. energy: -0.633 local terms energy: -145.507891 where: bonds (distance) C4'-P energy: -26.415 bonds (distance) P-C4' energy: -24.130 flat angles C4'-P-C4' energy: -32.580 flat angles P-C4'-P energy: -18.177 tors. eta vs tors. theta energy: -44.206 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: 6 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -475.667207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.667207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.800861 (E_RNA) where: Base-Base interactions energy: -318.343 where: short stacking energy: -145.387 Base-Backbone interact. energy: -0.350 local terms energy: -157.107783 where: bonds (distance) C4'-P energy: -28.820 bonds (distance) P-C4' energy: -29.115 flat angles C4'-P-C4' energy: -31.396 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -44.052 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -458.566574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.566574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.644539 (E_RNA) where: Base-Base interactions energy: -309.834 where: short stacking energy: -137.907 Base-Backbone interact. energy: -0.099 local terms energy: -148.711306 where: bonds (distance) C4'-P energy: -29.230 bonds (distance) P-C4' energy: -25.691 flat angles C4'-P-C4' energy: -27.220 flat angles P-C4'-P energy: -22.735 tors. eta vs tors. theta energy: -43.835 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: 9 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -415.787334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.787334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.789291 (E_RNA) where: Base-Base interactions energy: -290.510 where: short stacking energy: -131.625 Base-Backbone interact. energy: -0.223 local terms energy: -125.055920 where: bonds (distance) C4'-P energy: -23.927 bonds (distance) P-C4' energy: -26.846 flat angles C4'-P-C4' energy: -27.604 flat angles P-C4'-P energy: -15.946 tors. eta vs tors. theta energy: -30.732 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: 447 Temperature: 1.200000 Total energy: -431.058196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.058196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.165721 (E_RNA) where: Base-Base interactions energy: -292.761 where: short stacking energy: -136.528 Base-Backbone interact. energy: -0.949 local terms energy: -137.456431 where: bonds (distance) C4'-P energy: -24.704 bonds (distance) P-C4' energy: -27.418 flat angles C4'-P-C4' energy: -24.318 flat angles P-C4'-P energy: -19.625 tors. eta vs tors. theta energy: -41.392 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: 4 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -309.701870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.701870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.781973 (E_RNA) where: Base-Base interactions energy: -199.952 where: short stacking energy: -100.320 Base-Backbone interact. energy: 1.366 local terms energy: -111.195536 where: bonds (distance) C4'-P energy: -24.792 bonds (distance) P-C4' energy: -23.326 flat angles C4'-P-C4' energy: -22.776 flat angles P-C4'-P energy: -15.313 tors. eta vs tors. theta energy: -24.990 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -312.549868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.549868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.660602 (E_RNA) where: Base-Base interactions energy: -215.195 where: short stacking energy: -109.247 Base-Backbone interact. energy: -0.303 local terms energy: -97.162049 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -19.372 flat angles C4'-P-C4' energy: -18.746 flat angles P-C4'-P energy: -12.926 tors. eta vs tors. theta energy: -23.861 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: 3 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -297.387944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.387944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.512323 (E_RNA) where: Base-Base interactions energy: -205.423 where: short stacking energy: -86.612 Base-Backbone interact. energy: -0.719 local terms energy: -91.370012 where: bonds (distance) C4'-P energy: -15.040 bonds (distance) P-C4' energy: -21.740 flat angles C4'-P-C4' energy: -24.972 flat angles P-C4'-P energy: -14.810 tors. eta vs tors. theta energy: -14.807 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: 448 Temperature: 0.900000 Total energy: -491.706456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.706456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.715661 (E_RNA) where: Base-Base interactions energy: -334.848 where: short stacking energy: -153.577 Base-Backbone interact. energy: -0.212 local terms energy: -156.655624 where: bonds (distance) C4'-P energy: -28.018 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -27.900 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -48.154 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -487.578373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.578373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.729048 (E_RNA) where: Base-Base interactions energy: -331.362 where: short stacking energy: -152.312 Base-Backbone interact. energy: -0.630 local terms energy: -155.736604 where: bonds (distance) C4'-P energy: -30.151 bonds (distance) P-C4' energy: -28.501 flat angles C4'-P-C4' energy: -32.115 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -44.018 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: 6 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -475.235134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.235134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.294449 (E_RNA) where: Base-Base interactions energy: -328.790 where: short stacking energy: -147.093 Base-Backbone interact. energy: -0.645 local terms energy: -145.859525 where: bonds (distance) C4'-P energy: -28.372 bonds (distance) P-C4' energy: -27.331 flat angles C4'-P-C4' energy: -25.235 flat angles P-C4'-P energy: -20.933 tors. eta vs tors. theta energy: -43.989 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -469.082493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.082493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.215814 (E_RNA) where: Base-Base interactions energy: -324.410 where: short stacking energy: -146.141 Base-Backbone interact. energy: -0.003 local terms energy: -144.802053 where: bonds (distance) C4'-P energy: -26.999 bonds (distance) P-C4' energy: -23.561 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -18.980 tors. eta vs tors. theta energy: -43.873 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: 448 Temperature: 1.100000 Total energy: -414.233655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.233655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.278735 (E_RNA) where: Base-Base interactions energy: -288.917 where: short stacking energy: -129.313 Base-Backbone interact. energy: -0.098 local terms energy: -125.263845 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -20.615 flat angles C4'-P-C4' energy: -27.945 flat angles P-C4'-P energy: -18.660 tors. eta vs tors. theta energy: -34.482 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: 2 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -403.684841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.684841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.931463 (E_RNA) where: Base-Base interactions energy: -273.613 where: short stacking energy: -117.683 Base-Backbone interact. energy: -0.449 local terms energy: -129.869185 where: bonds (distance) C4'-P energy: -26.092 bonds (distance) P-C4' energy: -24.100 flat angles C4'-P-C4' energy: -25.943 flat angles P-C4'-P energy: -19.449 tors. eta vs tors. theta energy: -34.285 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -442.370072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.370072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.665325 (E_RNA) where: Base-Base interactions energy: -302.094 where: short stacking energy: -136.761 Base-Backbone interact. energy: -0.252 local terms energy: -140.319139 where: bonds (distance) C4'-P energy: -22.613 bonds (distance) P-C4' energy: -29.155 flat angles C4'-P-C4' energy: -26.251 flat angles P-C4'-P energy: -16.973 tors. eta vs tors. theta energy: -45.327 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: 4 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -281.171898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.171898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.210006 (E_RNA) where: Base-Base interactions energy: -181.592 where: short stacking energy: -80.097 Base-Backbone interact. energy: 1.200 local terms energy: -100.818359 where: bonds (distance) C4'-P energy: -23.777 bonds (distance) P-C4' energy: -24.876 flat angles C4'-P-C4' energy: -21.383 flat angles P-C4'-P energy: -18.030 tors. eta vs tors. theta energy: -12.752 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: 448 Temperature: 1.300000 Total energy: -334.887471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.887471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.908885 (E_RNA) where: Base-Base interactions energy: -207.681 where: short stacking energy: -95.573 Base-Backbone interact. energy: -0.658 local terms energy: -126.570400 where: bonds (distance) C4'-P energy: -29.027 bonds (distance) P-C4' energy: -24.975 flat angles C4'-P-C4' energy: -27.553 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -24.966 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -287.201722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.201722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.667934 (E_RNA) where: Base-Base interactions energy: -169.206 where: short stacking energy: -74.484 Base-Backbone interact. energy: -1.392 local terms energy: -117.070062 where: bonds (distance) C4'-P energy: -28.060 bonds (distance) P-C4' energy: -28.213 flat angles C4'-P-C4' energy: -28.201 flat angles P-C4'-P energy: -16.465 tors. eta vs tors. theta energy: -16.132 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -496.271772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.271772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.329980 (E_RNA) where: Base-Base interactions energy: -338.184 where: short stacking energy: -156.996 Base-Backbone interact. energy: -0.203 local terms energy: -157.943109 where: bonds (distance) C4'-P energy: -28.709 bonds (distance) P-C4' energy: -26.535 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -48.550 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -477.532408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.532408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.608876 (E_RNA) where: Base-Base interactions energy: -327.681 where: short stacking energy: -141.504 Base-Backbone interact. energy: -0.383 local terms energy: -149.544532 where: bonds (distance) C4'-P energy: -28.014 bonds (distance) P-C4' energy: -27.570 flat angles C4'-P-C4' energy: -30.393 flat angles P-C4'-P energy: -19.895 tors. eta vs tors. theta energy: -43.672 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: 6 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -476.446672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.446672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.448776 (E_RNA) where: Base-Base interactions energy: -329.643 where: short stacking energy: -150.563 Base-Backbone interact. energy: -0.012 local terms energy: -146.793721 where: bonds (distance) C4'-P energy: -30.090 bonds (distance) P-C4' energy: -22.503 flat angles C4'-P-C4' energy: -32.783 flat angles P-C4'-P energy: -14.913 tors. eta vs tors. theta energy: -46.505 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: 4, replica: 7 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -464.666376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.666376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.766424 (E_RNA) where: Base-Base interactions energy: -313.193 where: short stacking energy: -145.812 Base-Backbone interact. energy: -0.029 local terms energy: -151.544717 where: bonds (distance) C4'-P energy: -24.126 bonds (distance) P-C4' energy: -27.459 flat angles C4'-P-C4' energy: -32.418 flat angles P-C4'-P energy: -24.541 tors. eta vs tors. theta energy: -43.000 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: 9 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -415.326631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.326631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.336082 (E_RNA) where: Base-Base interactions energy: -286.093 where: short stacking energy: -131.341 Base-Backbone interact. energy: -0.301 local terms energy: -128.941954 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -25.101 flat angles C4'-P-C4' energy: -29.755 flat angles P-C4'-P energy: -13.990 tors. eta vs tors. theta energy: -36.818 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: 5 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -445.570150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.570150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.570150 (E_RNA) where: Base-Base interactions energy: -310.528 where: short stacking energy: -135.003 Base-Backbone interact. energy: -0.240 local terms energy: -134.802192 where: bonds (distance) C4'-P energy: -30.395 bonds (distance) P-C4' energy: -20.000 flat angles C4'-P-C4' energy: -27.447 flat angles P-C4'-P energy: -16.921 tors. eta vs tors. theta energy: -40.038 Dist. restrs. and SS energy: 0.000 (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: 449 Temperature: 1.200000 Total energy: -359.876482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.876482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.152312 (E_RNA) where: Base-Base interactions energy: -251.114 where: short stacking energy: -114.249 Base-Backbone interact. energy: -0.726 local terms energy: -108.311512 where: bonds (distance) C4'-P energy: -19.631 bonds (distance) P-C4' energy: -23.371 flat angles C4'-P-C4' energy: -23.353 flat angles P-C4'-P energy: -17.623 tors. eta vs tors. theta energy: -24.334 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -327.486314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.486314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.537754 (E_RNA) where: Base-Base interactions energy: -212.634 where: short stacking energy: -98.427 Base-Backbone interact. energy: -0.679 local terms energy: -114.225659 where: bonds (distance) C4'-P energy: -23.650 bonds (distance) P-C4' energy: -28.983 flat angles C4'-P-C4' energy: -17.487 flat angles P-C4'-P energy: -19.028 tors. eta vs tors. theta energy: -25.077 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -294.480403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.480403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.678549 (E_RNA) where: Base-Base interactions energy: -206.181 where: short stacking energy: -90.885 Base-Backbone interact. energy: 1.692 local terms energy: -90.188804 where: bonds (distance) C4'-P energy: -13.611 bonds (distance) P-C4' energy: -27.590 flat angles C4'-P-C4' energy: -17.817 flat angles P-C4'-P energy: -15.249 tors. eta vs tors. theta energy: -15.923 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: 3 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -325.636020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.636020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.682114 (E_RNA) where: Base-Base interactions energy: -206.784 where: short stacking energy: -96.775 Base-Backbone interact. energy: -0.433 local terms energy: -118.465087 where: bonds (distance) C4'-P energy: -26.630 bonds (distance) P-C4' energy: -28.540 flat angles C4'-P-C4' energy: -24.716 flat angles P-C4'-P energy: -15.349 tors. eta vs tors. theta energy: -23.230 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: 8 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -495.823264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.823264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.858899 (E_RNA) where: Base-Base interactions energy: -331.387 where: short stacking energy: -155.161 Base-Backbone interact. energy: -0.007 local terms energy: -164.465031 where: bonds (distance) C4'-P energy: -31.222 bonds (distance) P-C4' energy: -28.960 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -26.567 tors. eta vs tors. theta energy: -47.412 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: 10 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -478.639291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.639291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.774028 (E_RNA) where: Base-Base interactions energy: -327.242 where: short stacking energy: -149.016 Base-Backbone interact. energy: -0.030 local terms energy: -151.501892 where: bonds (distance) C4'-P energy: -28.448 bonds (distance) P-C4' energy: -27.602 flat angles C4'-P-C4' energy: -30.013 flat angles P-C4'-P energy: -20.181 tors. eta vs tors. theta energy: -45.257 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: 6 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -481.721590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.721590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.765521 (E_RNA) where: Base-Base interactions energy: -322.249 where: short stacking energy: -157.209 Base-Backbone interact. energy: -0.016 local terms energy: -159.500112 where: bonds (distance) C4'-P energy: -29.070 bonds (distance) P-C4' energy: -26.869 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -23.289 tors. eta vs tors. theta energy: -49.336 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: 450 Temperature: 1.050000 Total energy: -465.904405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.904405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.916120 (E_RNA) where: Base-Base interactions energy: -315.071 where: short stacking energy: -143.688 Base-Backbone interact. energy: -0.007 local terms energy: -150.838240 where: bonds (distance) C4'-P energy: -22.571 bonds (distance) P-C4' energy: -29.623 flat angles C4'-P-C4' energy: -30.533 flat angles P-C4'-P energy: -22.811 tors. eta vs tors. theta energy: -45.301 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -443.798756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.798756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.948063 (E_RNA) where: Base-Base interactions energy: -307.727 where: short stacking energy: -138.873 Base-Backbone interact. energy: -0.121 local terms energy: -136.100495 where: bonds (distance) C4'-P energy: -24.428 bonds (distance) P-C4' energy: -21.763 flat angles C4'-P-C4' energy: -31.372 flat angles P-C4'-P energy: -19.025 tors. eta vs tors. theta energy: -39.513 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: 5 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -407.533204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.533204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.533204 (E_RNA) where: Base-Base interactions energy: -280.032 where: short stacking energy: -128.619 Base-Backbone interact. energy: -0.300 local terms energy: -127.201714 where: bonds (distance) C4'-P energy: -25.678 bonds (distance) P-C4' energy: -19.956 flat angles C4'-P-C4' energy: -25.478 flat angles P-C4'-P energy: -17.119 tors. eta vs tors. theta energy: -38.971 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: 7, replica: 1 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -370.183167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.183167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.196575 (E_RNA) where: Base-Base interactions energy: -249.470 where: short stacking energy: -116.857 Base-Backbone interact. energy: -0.203 local terms energy: -120.523617 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -26.075 flat angles C4'-P-C4' energy: -21.356 flat angles P-C4'-P energy: -17.769 tors. eta vs tors. theta energy: -30.249 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -304.740059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.740059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.762829 (E_RNA) where: Base-Base interactions energy: -200.514 where: short stacking energy: -101.521 Base-Backbone interact. energy: -0.382 local terms energy: -103.866540 where: bonds (distance) C4'-P energy: -19.853 bonds (distance) P-C4' energy: -13.841 flat angles C4'-P-C4' energy: -28.242 flat angles P-C4'-P energy: -15.777 tors. eta vs tors. theta energy: -26.154 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -324.315581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.315581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.366184 (E_RNA) where: Base-Base interactions energy: -215.299 where: short stacking energy: -99.741 Base-Backbone interact. energy: -0.399 local terms energy: -108.668121 where: bonds (distance) C4'-P energy: -19.890 bonds (distance) P-C4' energy: -19.672 flat angles C4'-P-C4' energy: -21.909 flat angles P-C4'-P energy: -19.162 tors. eta vs tors. theta energy: -28.035 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: 450 Temperature: 1.350000 Total energy: -274.864080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.864080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.046757 (E_RNA) where: Base-Base interactions energy: -174.634 where: short stacking energy: -75.360 Base-Backbone interact. energy: -0.121 local terms energy: -100.291412 where: bonds (distance) C4'-P energy: -19.156 bonds (distance) P-C4' energy: -24.286 flat angles C4'-P-C4' energy: -21.494 flat angles P-C4'-P energy: -17.682 tors. eta vs tors. theta energy: -17.673 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: 8 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -492.955107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.955107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.000322 (E_RNA) where: Base-Base interactions energy: -334.990 where: short stacking energy: -156.839 Base-Backbone interact. energy: -0.017 local terms energy: -157.993159 where: bonds (distance) C4'-P energy: -29.480 bonds (distance) P-C4' energy: -30.601 flat angles C4'-P-C4' energy: -28.757 flat angles P-C4'-P energy: -23.658 tors. eta vs tors. theta energy: -45.497 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: 6 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -477.015355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.015355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.202337 (E_RNA) where: Base-Base interactions energy: -329.473 where: short stacking energy: -157.416 Base-Backbone interact. energy: -0.322 local terms energy: -147.407429 where: bonds (distance) C4'-P energy: -21.053 bonds (distance) P-C4' energy: -24.687 flat angles C4'-P-C4' energy: -32.416 flat angles P-C4'-P energy: -22.279 tors. eta vs tors. theta energy: -46.973 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -471.116282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.116282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.240437 (E_RNA) where: Base-Base interactions energy: -325.075 where: short stacking energy: -150.141 Base-Backbone interact. energy: -0.177 local terms energy: -145.988511 where: bonds (distance) C4'-P energy: -27.386 bonds (distance) P-C4' energy: -23.546 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -18.626 tors. eta vs tors. theta energy: -44.782 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: 451 Temperature: 1.050000 Total energy: -465.915570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.915570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.988830 (E_RNA) where: Base-Base interactions energy: -327.944 where: short stacking energy: -151.909 Base-Backbone interact. energy: -0.122 local terms energy: -137.923065 where: bonds (distance) C4'-P energy: -21.071 bonds (distance) P-C4' energy: -25.408 flat angles C4'-P-C4' energy: -29.421 flat angles P-C4'-P energy: -16.668 tors. eta vs tors. theta energy: -45.355 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: 451 Temperature: 1.100000 Total energy: -440.016280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.016280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.040795 (E_RNA) where: Base-Base interactions energy: -302.537 where: short stacking energy: -136.922 Base-Backbone interact. energy: -0.209 local terms energy: -137.294595 where: bonds (distance) C4'-P energy: -21.497 bonds (distance) P-C4' energy: -24.782 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -21.953 tors. eta vs tors. theta energy: -39.821 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -421.738854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.738854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.771564 (E_RNA) where: Base-Base interactions energy: -284.435 where: short stacking energy: -135.861 Base-Backbone interact. energy: -0.279 local terms energy: -137.057287 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -25.118 flat angles C4'-P-C4' energy: -29.543 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -35.573 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -372.751785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.751785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.809680 (E_RNA) where: Base-Base interactions energy: -256.521 where: short stacking energy: -113.700 Base-Backbone interact. energy: 0.733 local terms energy: -117.021721 where: bonds (distance) C4'-P energy: -21.425 bonds (distance) P-C4' energy: -23.904 flat angles C4'-P-C4' energy: -23.700 flat angles P-C4'-P energy: -21.153 tors. eta vs tors. theta energy: -26.838 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -305.726683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.726683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.780009 (E_RNA) where: Base-Base interactions energy: -205.428 where: short stacking energy: -94.372 Base-Backbone interact. energy: -1.609 local terms energy: -98.743718 where: bonds (distance) C4'-P energy: -22.738 bonds (distance) P-C4' energy: -19.108 flat angles C4'-P-C4' energy: -15.142 flat angles P-C4'-P energy: -18.408 tors. eta vs tors. theta energy: -23.348 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -299.695165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.695165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.823063 (E_RNA) where: Base-Base interactions energy: -199.834 where: short stacking energy: -92.107 Base-Backbone interact. energy: -1.738 local terms energy: -98.251403 where: bonds (distance) C4'-P energy: -16.267 bonds (distance) P-C4' energy: -27.919 flat angles C4'-P-C4' energy: -19.275 flat angles P-C4'-P energy: -14.760 tors. eta vs tors. theta energy: -20.030 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -281.626533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.626533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.770047 (E_RNA) where: Base-Base interactions energy: -186.888 where: short stacking energy: -82.751 Base-Backbone interact. energy: 0.384 local terms energy: -95.266657 where: bonds (distance) C4'-P energy: -19.456 bonds (distance) P-C4' energy: -22.023 flat angles C4'-P-C4' energy: -18.102 flat angles P-C4'-P energy: -16.105 tors. eta vs tors. theta energy: -19.581 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -488.733357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.733357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.784848 (E_RNA) where: Base-Base interactions energy: -335.374 where: short stacking energy: -154.491 Base-Backbone interact. energy: -0.006 local terms energy: -153.405119 where: bonds (distance) C4'-P energy: -25.636 bonds (distance) P-C4' energy: -26.897 flat angles C4'-P-C4' energy: -31.080 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -47.571 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: 452 Temperature: 0.950000 Total energy: -488.610119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.610119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.652288 (E_RNA) where: Base-Base interactions energy: -336.736 where: short stacking energy: -155.803 Base-Backbone interact. energy: -0.397 local terms energy: -151.519993 where: bonds (distance) C4'-P energy: -28.615 bonds (distance) P-C4' energy: -23.022 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -23.146 tors. eta vs tors. theta energy: -46.553 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: 452 Temperature: 1.000000 Total energy: -481.868801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.868801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.901333 (E_RNA) where: Base-Base interactions energy: -323.558 where: short stacking energy: -153.008 Base-Backbone interact. energy: -0.018 local terms energy: -158.325899 where: bonds (distance) C4'-P energy: -33.955 bonds (distance) P-C4' energy: -23.308 flat angles C4'-P-C4' energy: -31.206 flat angles P-C4'-P energy: -23.914 tors. eta vs tors. theta energy: -45.944 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -481.422910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.422910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.470651 (E_RNA) where: Base-Base interactions energy: -333.415 where: short stacking energy: -154.422 Base-Backbone interact. energy: -1.015 local terms energy: -147.040513 where: bonds (distance) C4'-P energy: -28.810 bonds (distance) P-C4' energy: -22.314 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -20.166 tors. eta vs tors. theta energy: -45.119 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -426.146530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.146530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.214286 (E_RNA) where: Base-Base interactions energy: -288.171 where: short stacking energy: -132.730 Base-Backbone interact. energy: -0.610 local terms energy: -137.433255 where: bonds (distance) C4'-P energy: -22.448 bonds (distance) P-C4' energy: -30.229 flat angles C4'-P-C4' energy: -25.252 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -37.704 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: 452 Temperature: 1.150000 Total energy: -386.327672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.327672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.372804 (E_RNA) where: Base-Base interactions energy: -251.018 where: short stacking energy: -114.129 Base-Backbone interact. energy: -0.087 local terms energy: -135.267271 where: bonds (distance) C4'-P energy: -29.566 bonds (distance) P-C4' energy: -27.183 flat angles C4'-P-C4' energy: -27.863 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -29.246 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -360.627356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.627356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.879302 (E_RNA) where: Base-Base interactions energy: -235.546 where: short stacking energy: -117.933 Base-Backbone interact. energy: -0.124 local terms energy: -125.210064 where: bonds (distance) C4'-P energy: -22.278 bonds (distance) P-C4' energy: -25.848 flat angles C4'-P-C4' energy: -29.409 flat angles P-C4'-P energy: -18.146 tors. eta vs tors. theta energy: -29.530 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -286.616817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.616817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.709486 (E_RNA) where: Base-Base interactions energy: -184.191 where: short stacking energy: -68.073 Base-Backbone interact. energy: 0.007 local terms energy: -102.524837 where: bonds (distance) C4'-P energy: -27.491 bonds (distance) P-C4' energy: -23.739 flat angles C4'-P-C4' energy: -23.989 flat angles P-C4'-P energy: -14.433 tors. eta vs tors. theta energy: -12.873 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -312.388464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.388464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.614950 (E_RNA) where: Base-Base interactions energy: -210.228 where: short stacking energy: -100.758 Base-Backbone interact. energy: -1.237 local terms energy: -101.149475 where: bonds (distance) C4'-P energy: -20.969 bonds (distance) P-C4' energy: -23.393 flat angles C4'-P-C4' energy: -21.205 flat angles P-C4'-P energy: -13.346 tors. eta vs tors. theta energy: -22.236 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: 4 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -302.608553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.608553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.623645 (E_RNA) where: Base-Base interactions energy: -197.454 where: short stacking energy: -97.884 Base-Backbone interact. energy: -0.062 local terms energy: -105.107970 where: bonds (distance) C4'-P energy: -18.114 bonds (distance) P-C4' energy: -23.550 flat angles C4'-P-C4' energy: -21.753 flat angles P-C4'-P energy: -18.345 tors. eta vs tors. theta energy: -23.346 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -484.492152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.492152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.558952 (E_RNA) where: Base-Base interactions energy: -331.247 where: short stacking energy: -157.054 Base-Backbone interact. energy: -0.631 local terms energy: -152.680951 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -28.640 flat angles C4'-P-C4' energy: -32.089 flat angles P-C4'-P energy: -18.300 tors. eta vs tors. theta energy: -47.091 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: 6 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -488.971179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.971179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.029317 (E_RNA) where: Base-Base interactions energy: -337.536 where: short stacking energy: -154.502 Base-Backbone interact. energy: -0.043 local terms energy: -151.450920 where: bonds (distance) C4'-P energy: -23.107 bonds (distance) P-C4' energy: -31.020 flat angles C4'-P-C4' energy: -29.417 flat angles P-C4'-P energy: -22.250 tors. eta vs tors. theta energy: -45.656 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: 7 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -485.558530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.558530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.572994 (E_RNA) where: Base-Base interactions energy: -335.603 where: short stacking energy: -155.587 Base-Backbone interact. energy: -0.297 local terms energy: -149.673582 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -24.547 flat angles C4'-P-C4' energy: -33.098 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -46.576 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -467.271433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.271433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.284251 (E_RNA) where: Base-Base interactions energy: -317.471 where: short stacking energy: -145.200 Base-Backbone interact. energy: -0.003 local terms energy: -149.810594 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -29.109 flat angles C4'-P-C4' energy: -28.310 flat angles P-C4'-P energy: -22.907 tors. eta vs tors. theta energy: -43.834 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -418.187076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.187076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.245397 (E_RNA) where: Base-Base interactions energy: -281.610 where: short stacking energy: -125.757 Base-Backbone interact. energy: -0.022 local terms energy: -136.613128 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -29.186 flat angles C4'-P-C4' energy: -26.816 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -34.467 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: 5 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -397.010885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.010885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.242766 (E_RNA) where: Base-Base interactions energy: -269.741 where: short stacking energy: -125.571 Base-Backbone interact. energy: -0.344 local terms energy: -127.157805 where: bonds (distance) C4'-P energy: -21.123 bonds (distance) P-C4' energy: -24.483 flat angles C4'-P-C4' energy: -30.635 flat angles P-C4'-P energy: -14.633 tors. eta vs tors. theta energy: -36.284 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -313.781367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.781367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.896578 (E_RNA) where: Base-Base interactions energy: -205.256 where: short stacking energy: -99.098 Base-Backbone interact. energy: -0.220 local terms energy: -108.419682 where: bonds (distance) C4'-P energy: -19.468 bonds (distance) P-C4' energy: -25.323 flat angles C4'-P-C4' energy: -24.313 flat angles P-C4'-P energy: -17.736 tors. eta vs tors. theta energy: -21.579 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: 8, replica: 3 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -337.950405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.950405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.958261 (E_RNA) where: Base-Base interactions energy: -218.470 where: short stacking energy: -101.109 Base-Backbone interact. energy: 0.022 local terms energy: -119.510100 where: bonds (distance) C4'-P energy: -27.261 bonds (distance) P-C4' energy: -23.666 flat angles C4'-P-C4' energy: -27.477 flat angles P-C4'-P energy: -18.989 tors. eta vs tors. theta energy: -22.117 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: 453 Temperature: 1.300000 Total energy: -280.219721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.219721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.219721 (E_RNA) where: Base-Base interactions energy: -170.949 where: short stacking energy: -75.554 Base-Backbone interact. energy: -0.068 local terms energy: -109.203049 where: bonds (distance) C4'-P energy: -24.787 bonds (distance) P-C4' energy: -21.380 flat angles C4'-P-C4' energy: -25.143 flat angles P-C4'-P energy: -22.243 tors. eta vs tors. theta energy: -15.650 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -275.667253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.667253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.695737 (E_RNA) where: Base-Base interactions energy: -175.355 where: short stacking energy: -80.376 Base-Backbone interact. energy: 0.183 local terms energy: -100.522963 where: bonds (distance) C4'-P energy: -15.383 bonds (distance) P-C4' energy: -28.260 flat angles C4'-P-C4' energy: -26.902 flat angles P-C4'-P energy: -13.228 tors. eta vs tors. theta energy: -16.749 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: 8 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -493.299708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.299708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.334318 (E_RNA) where: Base-Base interactions energy: -340.507 where: short stacking energy: -154.849 Base-Backbone interact. energy: -0.054 local terms energy: -152.773466 where: bonds (distance) C4'-P energy: -28.134 bonds (distance) P-C4' energy: -29.322 flat angles C4'-P-C4' energy: -29.307 flat angles P-C4'-P energy: -18.769 tors. eta vs tors. theta energy: -47.241 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: 6 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -481.885899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.885899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.920674 (E_RNA) where: Base-Base interactions energy: -328.351 where: short stacking energy: -151.318 Base-Backbone interact. energy: -0.009 local terms energy: -153.560567 where: bonds (distance) C4'-P energy: -28.466 bonds (distance) P-C4' energy: -28.840 flat angles C4'-P-C4' energy: -30.055 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -42.428 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -473.438576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.438576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.438576 (E_RNA) where: Base-Base interactions energy: -328.279 where: short stacking energy: -147.761 Base-Backbone interact. energy: -0.179 local terms energy: -144.980423 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -23.834 flat angles C4'-P-C4' energy: -27.684 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: -46.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -459.582264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.582264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.795280 (E_RNA) where: Base-Base interactions energy: -306.378 where: short stacking energy: -141.759 Base-Backbone interact. energy: -0.043 local terms energy: -153.374870 where: bonds (distance) C4'-P energy: -25.252 bonds (distance) P-C4' energy: -30.239 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -46.251 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: 9 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -423.148000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.148000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.160181 (E_RNA) where: Base-Base interactions energy: -279.610 where: short stacking energy: -125.503 Base-Backbone interact. energy: -0.069 local terms energy: -143.480833 where: bonds (distance) C4'-P energy: -29.227 bonds (distance) P-C4' energy: -24.586 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: -35.976 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: 454 Temperature: 1.150000 Total energy: -396.943335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.943335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.057742 (E_RNA) where: Base-Base interactions energy: -275.253 where: short stacking energy: -124.363 Base-Backbone interact. energy: -0.228 local terms energy: -121.577005 where: bonds (distance) C4'-P energy: -17.711 bonds (distance) P-C4' energy: -26.856 flat angles C4'-P-C4' energy: -28.004 flat angles P-C4'-P energy: -18.502 tors. eta vs tors. theta energy: -30.504 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: 3 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -342.419350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.419350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.424944 (E_RNA) where: Base-Base interactions energy: -238.671 where: short stacking energy: -100.764 Base-Backbone interact. energy: -0.351 local terms energy: -103.402891 where: bonds (distance) C4'-P energy: -18.767 bonds (distance) P-C4' energy: -24.582 flat angles C4'-P-C4' energy: -22.264 flat angles P-C4'-P energy: -15.469 tors. eta vs tors. theta energy: -22.321 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: 454 Temperature: 1.250000 Total energy: -320.838327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.838327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.090493 (E_RNA) where: Base-Base interactions energy: -208.718 where: short stacking energy: -83.883 Base-Backbone interact. energy: -1.633 local terms energy: -110.738775 where: bonds (distance) C4'-P energy: -30.302 bonds (distance) P-C4' energy: -15.565 flat angles C4'-P-C4' energy: -27.995 flat angles P-C4'-P energy: -16.582 tors. eta vs tors. theta energy: -20.294 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -323.315556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.315556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.346816 (E_RNA) where: Base-Base interactions energy: -220.191 where: short stacking energy: -99.214 Base-Backbone interact. energy: -0.468 local terms energy: -102.687302 where: bonds (distance) C4'-P energy: -20.309 bonds (distance) P-C4' energy: -21.860 flat angles C4'-P-C4' energy: -26.390 flat angles P-C4'-P energy: -12.075 tors. eta vs tors. theta energy: -22.054 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: 2 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -295.717223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.717223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.802353 (E_RNA) where: Base-Base interactions energy: -192.642 where: short stacking energy: -89.870 Base-Backbone interact. energy: -0.867 local terms energy: -102.293178 where: bonds (distance) C4'-P energy: -19.069 bonds (distance) P-C4' energy: -20.385 flat angles C4'-P-C4' energy: -25.863 flat angles P-C4'-P energy: -16.305 tors. eta vs tors. theta energy: -20.671 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: 8 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -488.964432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.964432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.068635 (E_RNA) where: Base-Base interactions energy: -339.296 where: short stacking energy: -151.808 Base-Backbone interact. energy: -0.941 local terms energy: -148.832236 where: bonds (distance) C4'-P energy: -27.225 bonds (distance) P-C4' energy: -27.202 flat angles C4'-P-C4' energy: -31.259 flat angles P-C4'-P energy: -20.012 tors. eta vs tors. theta energy: -43.134 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -493.252388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.252388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.287118 (E_RNA) where: Base-Base interactions energy: -332.488 where: short stacking energy: -162.514 Base-Backbone interact. energy: -0.008 local terms energy: -160.790934 where: bonds (distance) C4'-P energy: -25.546 bonds (distance) P-C4' energy: -32.949 flat angles C4'-P-C4' energy: -30.825 flat angles P-C4'-P energy: -22.593 tors. eta vs tors. theta energy: -48.878 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -485.003798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.003798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.083575 (E_RNA) where: Base-Base interactions energy: -343.550 where: short stacking energy: -151.571 Base-Backbone interact. energy: -0.002 local terms energy: -141.532220 where: bonds (distance) C4'-P energy: -17.407 bonds (distance) P-C4' energy: -24.655 flat angles C4'-P-C4' energy: -30.747 flat angles P-C4'-P energy: -21.569 tors. eta vs tors. theta energy: -47.154 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -427.874314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.874314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.951730 (E_RNA) where: Base-Base interactions energy: -287.835 where: short stacking energy: -136.983 Base-Backbone interact. energy: -0.098 local terms energy: -140.019073 where: bonds (distance) C4'-P energy: -26.340 bonds (distance) P-C4' energy: -27.910 flat angles C4'-P-C4' energy: -24.753 flat angles P-C4'-P energy: -22.633 tors. eta vs tors. theta energy: -38.384 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: 7 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -454.021288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.021288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.265679 (E_RNA) where: Base-Base interactions energy: -313.821 where: short stacking energy: -141.745 Base-Backbone interact. energy: -0.007 local terms energy: -140.438414 where: bonds (distance) C4'-P energy: -28.977 bonds (distance) P-C4' energy: -23.681 flat angles C4'-P-C4' energy: -27.940 flat angles P-C4'-P energy: -18.069 tors. eta vs tors. theta energy: -41.771 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: 3 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -363.329018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.329018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.329018 (E_RNA) where: Base-Base interactions energy: -239.076 where: short stacking energy: -115.248 Base-Backbone interact. energy: -0.083 local terms energy: -124.170302 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -27.460 flat angles C4'-P-C4' energy: -25.136 flat angles P-C4'-P energy: -15.003 tors. eta vs tors. theta energy: -30.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -396.468015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.468015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.468015 (E_RNA) where: Base-Base interactions energy: -278.442 where: short stacking energy: -117.545 Base-Backbone interact. energy: -0.728 local terms energy: -117.298054 where: bonds (distance) C4'-P energy: -22.188 bonds (distance) P-C4' energy: -20.369 flat angles C4'-P-C4' energy: -27.217 flat angles P-C4'-P energy: -11.018 tors. eta vs tors. theta energy: -36.506 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: 8, replica: 1 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -298.379572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.379572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.507800 (E_RNA) where: Base-Base interactions energy: -185.340 where: short stacking energy: -76.514 Base-Backbone interact. energy: 0.869 local terms energy: -114.036754 where: bonds (distance) C4'-P energy: -18.229 bonds (distance) P-C4' energy: -31.743 flat angles C4'-P-C4' energy: -27.193 flat angles P-C4'-P energy: -16.057 tors. eta vs tors. theta energy: -20.815 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -303.648857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.648857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.755495 (E_RNA) where: Base-Base interactions energy: -196.105 where: short stacking energy: -87.806 Base-Backbone interact. energy: -0.662 local terms energy: -106.988203 where: bonds (distance) C4'-P energy: -23.447 bonds (distance) P-C4' energy: -15.541 flat angles C4'-P-C4' energy: -29.815 flat angles P-C4'-P energy: -11.497 tors. eta vs tors. theta energy: -26.688 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -306.885039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.885039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.339231 (E_RNA) where: Base-Base interactions energy: -197.145 where: short stacking energy: -105.641 Base-Backbone interact. energy: -0.653 local terms energy: -109.540685 where: bonds (distance) C4'-P energy: -19.592 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -24.966 flat angles P-C4'-P energy: -9.496 tors. eta vs tors. theta energy: -30.472 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -472.432903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.432903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.544177 (E_RNA) where: Base-Base interactions energy: -325.111 where: short stacking energy: -148.701 Base-Backbone interact. energy: -0.095 local terms energy: -147.338884 where: bonds (distance) C4'-P energy: -26.076 bonds (distance) P-C4' energy: -29.923 flat angles C4'-P-C4' energy: -28.561 flat angles P-C4'-P energy: -20.521 tors. eta vs tors. theta energy: -42.257 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: 8 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -482.789602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.789602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.804609 (E_RNA) where: Base-Base interactions energy: -329.926 where: short stacking energy: -145.942 Base-Backbone interact. energy: -0.004 local terms energy: -152.874058 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -31.196 flat angles C4'-P-C4' energy: -30.031 flat angles P-C4'-P energy: -21.145 tors. eta vs tors. theta energy: -45.503 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -477.524992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.524992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.573858 (E_RNA) where: Base-Base interactions energy: -332.192 where: short stacking energy: -151.436 Base-Backbone interact. energy: -0.741 local terms energy: -144.640081 where: bonds (distance) C4'-P energy: -25.352 bonds (distance) P-C4' energy: -25.387 flat angles C4'-P-C4' energy: -25.925 flat angles P-C4'-P energy: -25.647 tors. eta vs tors. theta energy: -42.329 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -430.711316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.711316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.829639 (E_RNA) where: Base-Base interactions energy: -291.921 where: short stacking energy: -133.865 Base-Backbone interact. energy: -0.818 local terms energy: -138.090605 where: bonds (distance) C4'-P energy: -21.018 bonds (distance) P-C4' energy: -25.565 flat angles C4'-P-C4' energy: -30.718 flat angles P-C4'-P energy: -20.850 tors. eta vs tors. theta energy: -39.939 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: 7 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -457.965547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.965547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.997914 (E_RNA) where: Base-Base interactions energy: -324.602 where: short stacking energy: -157.372 Base-Backbone interact. energy: -1.197 local terms energy: -132.198189 where: bonds (distance) C4'-P energy: -7.658 bonds (distance) P-C4' energy: -24.304 flat angles C4'-P-C4' energy: -33.400 flat angles P-C4'-P energy: -21.300 tors. eta vs tors. theta energy: -45.537 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -356.018679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.018679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.130100 (E_RNA) where: Base-Base interactions energy: -241.666 where: short stacking energy: -95.877 Base-Backbone interact. energy: -0.401 local terms energy: -114.063395 where: bonds (distance) C4'-P energy: -29.513 bonds (distance) P-C4' energy: -19.841 flat angles C4'-P-C4' energy: -28.484 flat angles P-C4'-P energy: -11.034 tors. eta vs tors. theta energy: -25.193 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: 5 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -398.249618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.249618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.379336 (E_RNA) where: Base-Base interactions energy: -281.342 where: short stacking energy: -122.565 Base-Backbone interact. energy: -0.252 local terms energy: -116.785092 where: bonds (distance) C4'-P energy: -18.953 bonds (distance) P-C4' energy: -19.717 flat angles C4'-P-C4' energy: -27.498 flat angles P-C4'-P energy: -17.874 tors. eta vs tors. theta energy: -32.743 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: 1 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -333.352172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.352172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.379161 (E_RNA) where: Base-Base interactions energy: -213.062 where: short stacking energy: -90.945 Base-Backbone interact. energy: 0.254 local terms energy: -120.571822 where: bonds (distance) C4'-P energy: -28.176 bonds (distance) P-C4' energy: -30.542 flat angles C4'-P-C4' energy: -20.910 flat angles P-C4'-P energy: -16.116 tors. eta vs tors. theta energy: -24.828 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -293.110772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.110772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.216553 (E_RNA) where: Base-Base interactions energy: -189.278 where: short stacking energy: -77.845 Base-Backbone interact. energy: -0.123 local terms energy: -103.815094 where: bonds (distance) C4'-P energy: -20.636 bonds (distance) P-C4' energy: -24.426 flat angles C4'-P-C4' energy: -25.820 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -13.737 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: 4 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -315.838202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.838202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.839185 (E_RNA) where: Base-Base interactions energy: -212.864 where: short stacking energy: -98.327 Base-Backbone interact. energy: 0.248 local terms energy: -103.222802 where: bonds (distance) C4'-P energy: -18.793 bonds (distance) P-C4' energy: -17.856 flat angles C4'-P-C4' energy: -19.859 flat angles P-C4'-P energy: -17.990 tors. eta vs tors. theta energy: -28.725 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: 457 Temperature: 0.900000 Total energy: -482.435120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.435120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.521550 (E_RNA) where: Base-Base interactions energy: -328.779 where: short stacking energy: -155.691 Base-Backbone interact. energy: -0.558 local terms energy: -153.183958 where: bonds (distance) C4'-P energy: -26.022 bonds (distance) P-C4' energy: -27.313 flat angles C4'-P-C4' energy: -30.935 flat angles P-C4'-P energy: -24.640 tors. eta vs tors. theta energy: -44.275 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -483.846431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.846431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.227876 (E_RNA) where: Base-Base interactions energy: -330.409 where: short stacking energy: -160.252 Base-Backbone interact. energy: -0.578 local terms energy: -153.240616 where: bonds (distance) C4'-P energy: -24.933 bonds (distance) P-C4' energy: -25.307 flat angles C4'-P-C4' energy: -32.492 flat angles P-C4'-P energy: -23.905 tors. eta vs tors. theta energy: -46.603 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -475.370506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.370506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.386047 (E_RNA) where: Base-Base interactions energy: -328.638 where: short stacking energy: -150.216 Base-Backbone interact. energy: -0.436 local terms energy: -146.311603 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -23.545 flat angles C4'-P-C4' energy: -30.007 flat angles P-C4'-P energy: -22.770 tors. eta vs tors. theta energy: -45.088 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -431.784907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.784907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.819425 (E_RNA) where: Base-Base interactions energy: -285.059 where: short stacking energy: -134.772 Base-Backbone interact. energy: -0.066 local terms energy: -146.694130 where: bonds (distance) C4'-P energy: -30.641 bonds (distance) P-C4' energy: -23.341 flat angles C4'-P-C4' energy: -31.542 flat angles P-C4'-P energy: -21.727 tors. eta vs tors. theta energy: -39.444 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: 7 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -445.872893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.872893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.907446 (E_RNA) where: Base-Base interactions energy: -316.869 where: short stacking energy: -138.816 Base-Backbone interact. energy: -0.021 local terms energy: -129.017840 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -21.819 flat angles C4'-P-C4' energy: -27.154 flat angles P-C4'-P energy: -16.974 tors. eta vs tors. theta energy: -40.346 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: 5 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -403.858286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.858286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.930222 (E_RNA) where: Base-Base interactions energy: -275.411 where: short stacking energy: -131.841 Base-Backbone interact. energy: -0.123 local terms energy: -128.396907 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -27.911 flat angles C4'-P-C4' energy: -24.140 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -34.148 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -337.984934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.984934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.352717 (E_RNA) where: Base-Base interactions energy: -234.742 where: short stacking energy: -102.165 Base-Backbone interact. energy: -0.737 local terms energy: -102.873457 where: bonds (distance) C4'-P energy: -23.603 bonds (distance) P-C4' energy: -19.471 flat angles C4'-P-C4' energy: -23.922 flat angles P-C4'-P energy: -15.318 tors. eta vs tors. theta energy: -20.559 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: 1 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -330.847272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.847272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.283186 (E_RNA) where: Base-Base interactions energy: -217.132 where: short stacking energy: -106.140 Base-Backbone interact. energy: -0.164 local terms energy: -113.986663 where: bonds (distance) C4'-P energy: -8.903 bonds (distance) P-C4' energy: -31.077 flat angles C4'-P-C4' energy: -24.018 flat angles P-C4'-P energy: -16.842 tors. eta vs tors. theta energy: -33.146 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: 9, replica: 2 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -289.137859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.137859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.152788 (E_RNA) where: Base-Base interactions energy: -181.082 where: short stacking energy: -82.854 Base-Backbone interact. energy: -0.265 local terms energy: -107.806527 where: bonds (distance) C4'-P energy: -21.273 bonds (distance) P-C4' energy: -25.021 flat angles C4'-P-C4' energy: -26.013 flat angles P-C4'-P energy: -18.891 tors. eta vs tors. theta energy: -16.608 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -318.799184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.799184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.873520 (E_RNA) where: Base-Base interactions energy: -201.977 where: short stacking energy: -88.859 Base-Backbone interact. energy: -0.214 local terms energy: -116.682483 where: bonds (distance) C4'-P energy: -26.663 bonds (distance) P-C4' energy: -29.837 flat angles C4'-P-C4' energy: -21.991 flat angles P-C4'-P energy: -17.980 tors. eta vs tors. theta energy: -20.212 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -486.966269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.966269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.013787 (E_RNA) where: Base-Base interactions energy: -325.757 where: short stacking energy: -150.682 Base-Backbone interact. energy: -1.331 local terms energy: -159.925371 where: bonds (distance) C4'-P energy: -31.156 bonds (distance) P-C4' energy: -28.314 flat angles C4'-P-C4' energy: -30.535 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -46.812 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: 458 Temperature: 0.950000 Total energy: -483.349264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.349264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.414670 (E_RNA) where: Base-Base interactions energy: -334.149 where: short stacking energy: -157.156 Base-Backbone interact. energy: -0.289 local terms energy: -148.976791 where: bonds (distance) C4'-P energy: -21.211 bonds (distance) P-C4' energy: -30.195 flat angles C4'-P-C4' energy: -30.544 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -46.818 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -487.389157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.389157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.488159 (E_RNA) where: Base-Base interactions energy: -328.996 where: short stacking energy: -152.494 Base-Backbone interact. energy: -0.991 local terms energy: -157.500621 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -25.211 flat angles C4'-P-C4' energy: -31.539 flat angles P-C4'-P energy: -24.904 tors. eta vs tors. theta energy: -48.623 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -434.781521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.781521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.795492 (E_RNA) where: Base-Base interactions energy: -291.525 where: short stacking energy: -140.237 Base-Backbone interact. energy: 2.052 local terms energy: -145.322148 where: bonds (distance) C4'-P energy: -25.074 bonds (distance) P-C4' energy: -27.530 flat angles C4'-P-C4' energy: -26.991 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -43.633 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: 458 Temperature: 1.100000 Total energy: -464.792828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.792828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.814907 (E_RNA) where: Base-Base interactions energy: -320.848 where: short stacking energy: -138.310 Base-Backbone interact. energy: -0.364 local terms energy: -143.603158 where: bonds (distance) C4'-P energy: -27.765 bonds (distance) P-C4' energy: -26.560 flat angles C4'-P-C4' energy: -28.735 flat angles P-C4'-P energy: -17.953 tors. eta vs tors. theta energy: -42.591 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: 458 Temperature: 1.150000 Total energy: -408.494249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.494249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.546316 (E_RNA) where: Base-Base interactions energy: -277.438 where: short stacking energy: -123.892 Base-Backbone interact. energy: -1.254 local terms energy: -129.854545 where: bonds (distance) C4'-P energy: -29.570 bonds (distance) P-C4' energy: -19.672 flat angles C4'-P-C4' energy: -24.367 flat angles P-C4'-P energy: -13.365 tors. eta vs tors. theta energy: -42.881 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: 1 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -342.611966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.611966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.710117 (E_RNA) where: Base-Base interactions energy: -224.791 where: short stacking energy: -109.034 Base-Backbone interact. energy: -0.106 local terms energy: -117.813616 where: bonds (distance) C4'-P energy: -16.026 bonds (distance) P-C4' energy: -22.524 flat angles C4'-P-C4' energy: -29.264 flat angles P-C4'-P energy: -19.235 tors. eta vs tors. theta energy: -30.765 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -319.571055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.571055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.625870 (E_RNA) where: Base-Base interactions energy: -214.500 where: short stacking energy: -95.262 Base-Backbone interact. energy: -0.170 local terms energy: -104.956131 where: bonds (distance) C4'-P energy: -10.003 bonds (distance) P-C4' energy: -25.327 flat angles C4'-P-C4' energy: -26.284 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -20.958 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: 4 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -334.834943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.834943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.887659 (E_RNA) where: Base-Base interactions energy: -216.643 where: short stacking energy: -102.574 Base-Backbone interact. energy: -0.995 local terms energy: -117.249855 where: bonds (distance) C4'-P energy: -25.579 bonds (distance) P-C4' energy: -23.197 flat angles C4'-P-C4' energy: -18.997 flat angles P-C4'-P energy: -18.742 tors. eta vs tors. theta energy: -30.735 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: 2 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -275.965081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.965081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.206255 (E_RNA) where: Base-Base interactions energy: -176.002 where: short stacking energy: -84.443 Base-Backbone interact. energy: 0.114 local terms energy: -100.317924 where: bonds (distance) C4'-P energy: -20.189 bonds (distance) P-C4' energy: -25.114 flat angles C4'-P-C4' energy: -23.463 flat angles P-C4'-P energy: -15.521 tors. eta vs tors. theta energy: -16.031 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: 6 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -486.902433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.902433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.012682 (E_RNA) where: Base-Base interactions energy: -335.722 where: short stacking energy: -154.030 Base-Backbone interact. energy: -0.059 local terms energy: -151.231993 where: bonds (distance) C4'-P energy: -24.146 bonds (distance) P-C4' energy: -27.685 flat angles C4'-P-C4' energy: -32.394 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -46.868 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: 8 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -488.189006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.189006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.325446 (E_RNA) where: Base-Base interactions energy: -331.149 where: short stacking energy: -157.902 Base-Backbone interact. energy: -0.009 local terms energy: -157.167664 where: bonds (distance) C4'-P energy: -24.820 bonds (distance) P-C4' energy: -29.211 flat angles C4'-P-C4' energy: -31.632 flat angles P-C4'-P energy: -24.156 tors. eta vs tors. theta energy: -47.349 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: 10 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -472.485303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.485303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.544807 (E_RNA) where: Base-Base interactions energy: -331.458 where: short stacking energy: -151.789 Base-Backbone interact. energy: -0.003 local terms energy: -141.083227 where: bonds (distance) C4'-P energy: -27.535 bonds (distance) P-C4' energy: -19.816 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -22.081 tors. eta vs tors. theta energy: -41.359 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -478.757569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.757569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.891953 (E_RNA) where: Base-Base interactions energy: -328.667 where: short stacking energy: -159.218 Base-Backbone interact. energy: -0.056 local terms energy: -150.168787 where: bonds (distance) C4'-P energy: -22.689 bonds (distance) P-C4' energy: -26.167 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -46.797 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: 9 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -411.727642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.727642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.862118 (E_RNA) where: Base-Base interactions energy: -272.820 where: short stacking energy: -129.942 Base-Backbone interact. energy: -0.103 local terms energy: -138.938914 where: bonds (distance) C4'-P energy: -20.880 bonds (distance) P-C4' energy: -32.458 flat angles C4'-P-C4' energy: -26.988 flat angles P-C4'-P energy: -20.708 tors. eta vs tors. theta energy: -37.904 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -338.938545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.938545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.112180 (E_RNA) where: Base-Base interactions energy: -229.190 where: short stacking energy: -98.521 Base-Backbone interact. energy: -0.446 local terms energy: -109.476591 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -24.189 flat angles C4'-P-C4' energy: -20.825 flat angles P-C4'-P energy: -17.222 tors. eta vs tors. theta energy: -23.907 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -362.350383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.350383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.356709 (E_RNA) where: Base-Base interactions energy: -234.191 where: short stacking energy: -113.799 Base-Backbone interact. energy: -0.123 local terms energy: -128.042758 where: bonds (distance) C4'-P energy: -27.971 bonds (distance) P-C4' energy: -23.086 flat angles C4'-P-C4' energy: -29.697 flat angles P-C4'-P energy: -19.386 tors. eta vs tors. theta energy: -27.902 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: 459 Temperature: 1.250000 Total energy: -331.926730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.926730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.939034 (E_RNA) where: Base-Base interactions energy: -217.119 where: short stacking energy: -100.880 Base-Backbone interact. energy: -0.480 local terms energy: -114.340130 where: bonds (distance) C4'-P energy: -22.350 bonds (distance) P-C4' energy: -25.391 flat angles C4'-P-C4' energy: -26.370 flat angles P-C4'-P energy: -16.941 tors. eta vs tors. theta energy: -23.288 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -299.146941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.146941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.371187 (E_RNA) where: Base-Base interactions energy: -190.637 where: short stacking energy: -92.550 Base-Backbone interact. energy: -1.407 local terms energy: -107.327459 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -22.651 flat angles C4'-P-C4' energy: -27.692 flat angles P-C4'-P energy: -13.215 tors. eta vs tors. theta energy: -19.241 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: 2 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -272.484481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.484481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.503005 (E_RNA) where: Base-Base interactions energy: -170.729 where: short stacking energy: -76.710 Base-Backbone interact. energy: -0.175 local terms energy: -101.598834 where: bonds (distance) C4'-P energy: -25.744 bonds (distance) P-C4' energy: -25.690 flat angles C4'-P-C4' energy: -22.523 flat angles P-C4'-P energy: -11.464 tors. eta vs tors. theta energy: -16.178 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -488.749851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.749851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.788045 (E_RNA) where: Base-Base interactions energy: -337.626 where: short stacking energy: -151.588 Base-Backbone interact. energy: -1.056 local terms energy: -150.105911 where: bonds (distance) C4'-P energy: -21.153 bonds (distance) P-C4' energy: -28.764 flat angles C4'-P-C4' energy: -30.243 flat angles P-C4'-P energy: -23.969 tors. eta vs tors. theta energy: -45.977 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: 6 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -489.053591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.053591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.170100 (E_RNA) where: Base-Base interactions energy: -330.379 where: short stacking energy: -157.955 Base-Backbone interact. energy: -0.004 local terms energy: -158.786957 where: bonds (distance) C4'-P energy: -25.552 bonds (distance) P-C4' energy: -30.689 flat angles C4'-P-C4' energy: -32.079 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -48.619 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -468.394340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.394340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.655359 (E_RNA) where: Base-Base interactions energy: -323.258 where: short stacking energy: -152.775 Base-Backbone interact. energy: 1.008 local terms energy: -146.405006 where: bonds (distance) C4'-P energy: -24.211 bonds (distance) P-C4' energy: -28.786 flat angles C4'-P-C4' energy: -30.511 flat angles P-C4'-P energy: -16.304 tors. eta vs tors. theta energy: -46.592 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: 10 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -455.286680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.286680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.354256 (E_RNA) where: Base-Base interactions energy: -313.729 where: short stacking energy: -140.134 Base-Backbone interact. energy: -0.986 local terms energy: -140.639237 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -27.444 flat angles P-C4'-P energy: -19.282 tors. eta vs tors. theta energy: -41.539 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: 9 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -439.571371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.571371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.768455 (E_RNA) where: Base-Base interactions energy: -304.300 where: short stacking energy: -128.657 Base-Backbone interact. energy: -0.005 local terms energy: -135.463797 where: bonds (distance) C4'-P energy: -27.239 bonds (distance) P-C4' energy: -27.547 flat angles C4'-P-C4' energy: -27.373 flat angles P-C4'-P energy: -15.248 tors. eta vs tors. theta energy: -38.056 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: 6, replica: 1 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -358.362639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.362639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.470234 (E_RNA) where: Base-Base interactions energy: -247.043 where: short stacking energy: -109.204 Base-Backbone interact. energy: -0.335 local terms energy: -111.092827 where: bonds (distance) C4'-P energy: -12.287 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -27.022 flat angles P-C4'-P energy: -21.393 tors. eta vs tors. theta energy: -23.269 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: 4 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -343.090462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.090462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.296990 (E_RNA) where: Base-Base interactions energy: -244.691 where: short stacking energy: -103.284 Base-Backbone interact. energy: -0.921 local terms energy: -97.684606 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -16.988 flat angles C4'-P-C4' energy: -22.861 flat angles P-C4'-P energy: -15.302 tors. eta vs tors. theta energy: -20.285 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -338.688638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.688638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.975530 (E_RNA) where: Base-Base interactions energy: -230.500 where: short stacking energy: -104.081 Base-Backbone interact. energy: -0.263 local terms energy: -108.212526 where: bonds (distance) C4'-P energy: -13.653 bonds (distance) P-C4' energy: -25.957 flat angles C4'-P-C4' energy: -25.819 flat angles P-C4'-P energy: -14.347 tors. eta vs tors. theta energy: -28.436 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -272.236173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.236173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.584164 (E_RNA) where: Base-Base interactions energy: -171.844 where: short stacking energy: -78.832 Base-Backbone interact. energy: -0.449 local terms energy: -100.291042 where: bonds (distance) C4'-P energy: -18.644 bonds (distance) P-C4' energy: -24.491 flat angles C4'-P-C4' energy: -25.588 flat angles P-C4'-P energy: -10.695 tors. eta vs tors. theta energy: -20.873 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -290.847883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.847883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.953437 (E_RNA) where: Base-Base interactions energy: -202.606 where: short stacking energy: -85.248 Base-Backbone interact. energy: 0.902 local terms energy: -89.249360 where: bonds (distance) C4'-P energy: -27.028 bonds (distance) P-C4' energy: -17.261 flat angles C4'-P-C4' energy: -21.422 flat angles P-C4'-P energy: -11.804 tors. eta vs tors. theta energy: -11.735 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -492.942037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.942037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.039949 (E_RNA) where: Base-Base interactions energy: -331.253 where: short stacking energy: -148.130 Base-Backbone interact. energy: -0.303 local terms energy: -161.483998 where: bonds (distance) C4'-P energy: -28.192 bonds (distance) P-C4' energy: -30.807 flat angles C4'-P-C4' energy: -34.250 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -45.984 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: 7 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -484.404549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.404549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.483237 (E_RNA) where: Base-Base interactions energy: -330.756 where: short stacking energy: -144.327 Base-Backbone interact. energy: -0.266 local terms energy: -153.461829 where: bonds (distance) C4'-P energy: -27.905 bonds (distance) P-C4' energy: -28.471 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -25.636 tors. eta vs tors. theta energy: -40.983 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: 6 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -465.723974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.723974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.782682 (E_RNA) where: Base-Base interactions energy: -312.973 where: short stacking energy: -149.828 Base-Backbone interact. energy: -0.649 local terms energy: -152.160758 where: bonds (distance) C4'-P energy: -30.244 bonds (distance) P-C4' energy: -28.966 flat angles C4'-P-C4' energy: -27.798 flat angles P-C4'-P energy: -22.700 tors. eta vs tors. theta energy: -42.453 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: 461 Temperature: 1.050000 Total energy: -470.611403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.611403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.611403 (E_RNA) where: Base-Base interactions energy: -313.604 where: short stacking energy: -138.718 Base-Backbone interact. energy: -1.680 local terms energy: -155.327048 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -31.773 flat angles C4'-P-C4' energy: -28.512 flat angles P-C4'-P energy: -24.043 tors. eta vs tors. theta energy: -45.232 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: 5, replica: 10 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -451.660538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.660538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.947220 (E_RNA) where: Base-Base interactions energy: -317.790 where: short stacking energy: -144.661 Base-Backbone interact. energy: -0.411 local terms energy: -133.745935 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -20.628 flat angles C4'-P-C4' energy: -29.321 flat angles P-C4'-P energy: -18.399 tors. eta vs tors. theta energy: -40.239 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -386.760961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.760961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.235342 (E_RNA) where: Base-Base interactions energy: -265.524 where: short stacking energy: -119.196 Base-Backbone interact. energy: -1.244 local terms energy: -120.466826 where: bonds (distance) C4'-P energy: -21.210 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -25.159 flat angles P-C4'-P energy: -17.910 tors. eta vs tors. theta energy: -32.368 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -366.853620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.853620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.911322 (E_RNA) where: Base-Base interactions energy: -239.659 where: short stacking energy: -107.269 Base-Backbone interact. energy: -0.024 local terms energy: -127.227879 where: bonds (distance) C4'-P energy: -25.894 bonds (distance) P-C4' energy: -23.647 flat angles C4'-P-C4' energy: -24.863 flat angles P-C4'-P energy: -18.243 tors. eta vs tors. theta energy: -34.581 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -308.311331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.311331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.574791 (E_RNA) where: Base-Base interactions energy: -201.114 where: short stacking energy: -97.722 Base-Backbone interact. energy: -0.399 local terms energy: -107.061026 where: bonds (distance) C4'-P energy: -28.554 bonds (distance) P-C4' energy: -25.062 flat angles C4'-P-C4' energy: -22.833 flat angles P-C4'-P energy: -10.179 tors. eta vs tors. theta energy: -20.433 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -318.694264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.694264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.757080 (E_RNA) where: Base-Base interactions energy: -222.150 where: short stacking energy: -103.958 Base-Backbone interact. energy: -1.257 local terms energy: -95.350134 where: bonds (distance) C4'-P energy: -15.334 bonds (distance) P-C4' energy: -22.535 flat angles C4'-P-C4' energy: -24.282 flat angles P-C4'-P energy: -10.004 tors. eta vs tors. theta energy: -23.195 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: 3 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -278.187448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.187448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.187448 (E_RNA) where: Base-Base interactions energy: -182.805 where: short stacking energy: -81.406 Base-Backbone interact. energy: -1.157 local terms energy: -94.225353 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -22.401 flat angles C4'-P-C4' energy: -22.715 flat angles P-C4'-P energy: -9.510 tors. eta vs tors. theta energy: -14.619 Dist. restrs. and SS energy: 0.000 (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: 462 Temperature: 0.900000 Total energy: -489.967307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.967307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.001770 (E_RNA) where: Base-Base interactions energy: -335.551 where: short stacking energy: -160.324 Base-Backbone interact. energy: 0.440 local terms energy: -154.891011 where: bonds (distance) C4'-P energy: -26.072 bonds (distance) P-C4' energy: -29.255 flat angles C4'-P-C4' energy: -30.591 flat angles P-C4'-P energy: -22.935 tors. eta vs tors. theta energy: -46.039 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: 8 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -489.697014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.697014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.799639 (E_RNA) where: Base-Base interactions energy: -335.820 where: short stacking energy: -152.079 Base-Backbone interact. energy: -0.284 local terms energy: -153.695351 where: bonds (distance) C4'-P energy: -24.961 bonds (distance) P-C4' energy: -31.063 flat angles C4'-P-C4' energy: -30.324 flat angles P-C4'-P energy: -22.057 tors. eta vs tors. theta energy: -45.291 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: 6 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -478.116211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.116211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.226935 (E_RNA) where: Base-Base interactions energy: -329.914 where: short stacking energy: -158.298 Base-Backbone interact. energy: -0.279 local terms energy: -148.034346 where: bonds (distance) C4'-P energy: -22.432 bonds (distance) P-C4' energy: -29.144 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -45.862 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: 9 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -471.289188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.289188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.303755 (E_RNA) where: Base-Base interactions energy: -329.229 where: short stacking energy: -145.030 Base-Backbone interact. energy: -0.435 local terms energy: -141.639751 where: bonds (distance) C4'-P energy: -25.947 bonds (distance) P-C4' energy: -26.228 flat angles C4'-P-C4' energy: -28.277 flat angles P-C4'-P energy: -18.844 tors. eta vs tors. theta energy: -42.344 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: 462 Temperature: 1.100000 Total energy: -459.644542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.644542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.814028 (E_RNA) where: Base-Base interactions energy: -322.066 where: short stacking energy: -147.307 Base-Backbone interact. energy: -0.051 local terms energy: -137.697226 where: bonds (distance) C4'-P energy: -20.549 bonds (distance) P-C4' energy: -29.797 flat angles C4'-P-C4' energy: -26.504 flat angles P-C4'-P energy: -17.286 tors. eta vs tors. theta energy: -43.561 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: 4 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -394.888036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.888036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.924633 (E_RNA) where: Base-Base interactions energy: -278.568 where: short stacking energy: -117.661 Base-Backbone interact. energy: -0.234 local terms energy: -116.122753 where: bonds (distance) C4'-P energy: -16.590 bonds (distance) P-C4' energy: -25.138 flat angles C4'-P-C4' energy: -18.429 flat angles P-C4'-P energy: -23.017 tors. eta vs tors. theta energy: -32.949 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -348.201580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.201580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.257585 (E_RNA) where: Base-Base interactions energy: -224.342 where: short stacking energy: -96.151 Base-Backbone interact. energy: -1.958 local terms energy: -121.957625 where: bonds (distance) C4'-P energy: -24.480 bonds (distance) P-C4' energy: -24.738 flat angles C4'-P-C4' energy: -30.165 flat angles P-C4'-P energy: -18.135 tors. eta vs tors. theta energy: -24.439 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: 1 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -365.014763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.014763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.104018 (E_RNA) where: Base-Base interactions energy: -236.277 where: short stacking energy: -103.447 Base-Backbone interact. energy: -0.565 local terms energy: -128.261907 where: bonds (distance) C4'-P energy: -28.010 bonds (distance) P-C4' energy: -28.834 flat angles C4'-P-C4' energy: -24.522 flat angles P-C4'-P energy: -18.964 tors. eta vs tors. theta energy: -27.931 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: 3 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -277.903539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.903539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.998072 (E_RNA) where: Base-Base interactions energy: -179.941 where: short stacking energy: -78.365 Base-Backbone interact. energy: -0.715 local terms energy: -97.342082 where: bonds (distance) C4'-P energy: -15.179 bonds (distance) P-C4' energy: -23.206 flat angles C4'-P-C4' energy: -30.116 flat angles P-C4'-P energy: -19.392 tors. eta vs tors. theta energy: -9.449 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: 5 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -288.042314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.042314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.106141 (E_RNA) where: Base-Base interactions energy: -193.288 where: short stacking energy: -84.195 Base-Backbone interact. energy: -0.335 local terms energy: -94.482819 where: bonds (distance) C4'-P energy: -24.096 bonds (distance) P-C4' energy: -26.558 flat angles C4'-P-C4' energy: -14.777 flat angles P-C4'-P energy: -12.894 tors. eta vs tors. theta energy: -16.157 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: 7 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -496.949589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.949589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.019733 (E_RNA) where: Base-Base interactions energy: -344.633 where: short stacking energy: -150.311 Base-Backbone interact. energy: -0.390 local terms energy: -151.996771 where: bonds (distance) C4'-P energy: -29.784 bonds (distance) P-C4' energy: -23.787 flat angles C4'-P-C4' energy: -31.164 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -45.439 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: 8 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -486.286673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.286673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.304973 (E_RNA) where: Base-Base interactions energy: -333.327 where: short stacking energy: -148.619 Base-Backbone interact. energy: 0.552 local terms energy: -153.530671 where: bonds (distance) C4'-P energy: -28.934 bonds (distance) P-C4' energy: -28.903 flat angles C4'-P-C4' energy: -31.062 flat angles P-C4'-P energy: -21.264 tors. eta vs tors. theta energy: -43.368 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -472.296532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.296532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.405271 (E_RNA) where: Base-Base interactions energy: -328.745 where: short stacking energy: -153.107 Base-Backbone interact. energy: 0.018 local terms energy: -143.677677 where: bonds (distance) C4'-P energy: -28.419 bonds (distance) P-C4' energy: -19.167 flat angles C4'-P-C4' energy: -29.702 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -44.895 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: 9 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -450.592804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.592804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.679178 (E_RNA) where: Base-Base interactions energy: -300.664 where: short stacking energy: -140.895 Base-Backbone interact. energy: -0.100 local terms energy: -149.914466 where: bonds (distance) C4'-P energy: -27.123 bonds (distance) P-C4' energy: -32.683 flat angles C4'-P-C4' energy: -25.804 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -42.773 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: 10 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -403.182546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.182546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.521819 (E_RNA) where: Base-Base interactions energy: -276.043 where: short stacking energy: -121.714 Base-Backbone interact. energy: -0.253 local terms energy: -127.225703 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -29.611 flat angles C4'-P-C4' energy: -28.171 flat angles P-C4'-P energy: -16.555 tors. eta vs tors. theta energy: -29.348 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: 6, replica: 4 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -400.566042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.566042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.592049 (E_RNA) where: Base-Base interactions energy: -269.323 where: short stacking energy: -118.723 Base-Backbone interact. energy: -0.963 local terms energy: -130.305467 where: bonds (distance) C4'-P energy: -27.177 bonds (distance) P-C4' energy: -24.377 flat angles C4'-P-C4' energy: -22.350 flat angles P-C4'-P energy: -23.620 tors. eta vs tors. theta energy: -32.782 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: 463 Temperature: 1.200000 Total energy: -325.865583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.865583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.878764 (E_RNA) where: Base-Base interactions energy: -211.666 where: short stacking energy: -98.544 Base-Backbone interact. energy: -0.162 local terms energy: -114.050548 where: bonds (distance) C4'-P energy: -26.150 bonds (distance) P-C4' energy: -27.170 flat angles C4'-P-C4' energy: -20.370 flat angles P-C4'-P energy: -14.427 tors. eta vs tors. theta energy: -25.934 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -312.653186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.653186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.986637 (E_RNA) where: Base-Base interactions energy: -205.285 where: short stacking energy: -88.739 Base-Backbone interact. energy: -0.143 local terms energy: -107.558414 where: bonds (distance) C4'-P energy: -17.658 bonds (distance) P-C4' energy: -29.283 flat angles C4'-P-C4' energy: -23.697 flat angles P-C4'-P energy: -13.170 tors. eta vs tors. theta energy: -23.750 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: 1 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -331.088884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.088884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.500116 (E_RNA) where: Base-Base interactions energy: -223.581 where: short stacking energy: -98.254 Base-Backbone interact. energy: 0.281 local terms energy: -108.200859 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -23.761 flat angles C4'-P-C4' energy: -21.281 flat angles P-C4'-P energy: -16.449 tors. eta vs tors. theta energy: -21.995 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -310.174778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.174778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.243618 (E_RNA) where: Base-Base interactions energy: -195.878 where: short stacking energy: -90.450 Base-Backbone interact. energy: -0.187 local terms energy: -114.179327 where: bonds (distance) C4'-P energy: -21.928 bonds (distance) P-C4' energy: -25.564 flat angles C4'-P-C4' energy: -26.350 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -19.458 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -497.725707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.725707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.727844 (E_RNA) where: Base-Base interactions energy: -345.152 where: short stacking energy: -161.111 Base-Backbone interact. energy: -0.189 local terms energy: -152.386473 where: bonds (distance) C4'-P energy: -28.895 bonds (distance) P-C4' energy: -29.643 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -15.787 tors. eta vs tors. theta energy: -47.107 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -482.974345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.974345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.994552 (E_RNA) where: Base-Base interactions energy: -340.759 where: short stacking energy: -153.873 Base-Backbone interact. energy: -0.285 local terms energy: -141.951186 where: bonds (distance) C4'-P energy: -21.900 bonds (distance) P-C4' energy: -28.821 flat angles C4'-P-C4' energy: -30.412 flat angles P-C4'-P energy: -15.435 tors. eta vs tors. theta energy: -45.383 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -483.935365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.935365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.950472 (E_RNA) where: Base-Base interactions energy: -331.193 where: short stacking energy: -151.561 Base-Backbone interact. energy: -0.018 local terms energy: -152.738649 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -29.383 flat angles C4'-P-C4' energy: -32.044 flat angles P-C4'-P energy: -20.563 tors. eta vs tors. theta energy: -44.058 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -459.158269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.158269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.212893 (E_RNA) where: Base-Base interactions energy: -318.010 where: short stacking energy: -146.720 Base-Backbone interact. energy: -0.055 local terms energy: -141.147520 where: bonds (distance) C4'-P energy: -18.120 bonds (distance) P-C4' energy: -27.722 flat angles C4'-P-C4' energy: -30.688 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -43.356 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: 464 Temperature: 1.100000 Total energy: -407.532631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.532631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.614789 (E_RNA) where: Base-Base interactions energy: -277.965 where: short stacking energy: -125.243 Base-Backbone interact. energy: -0.215 local terms energy: -129.434681 where: bonds (distance) C4'-P energy: -22.822 bonds (distance) P-C4' energy: -18.951 flat angles C4'-P-C4' energy: -31.915 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -34.301 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: 4 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -407.925540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.925540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.925540 (E_RNA) where: Base-Base interactions energy: -288.347 where: short stacking energy: -134.990 Base-Backbone interact. energy: -0.296 local terms energy: -119.282406 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -19.825 flat angles C4'-P-C4' energy: -24.214 flat angles P-C4'-P energy: -15.554 tors. eta vs tors. theta energy: -37.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -336.828219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.828219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.898673 (E_RNA) where: Base-Base interactions energy: -216.505 where: short stacking energy: -109.352 Base-Backbone interact. energy: -0.447 local terms energy: -119.947435 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -26.998 flat angles C4'-P-C4' energy: -27.429 flat angles P-C4'-P energy: -13.093 tors. eta vs tors. theta energy: -27.243 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: 3 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -281.697999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.697999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.972125 (E_RNA) where: Base-Base interactions energy: -170.660 where: short stacking energy: -78.702 Base-Backbone interact. energy: -0.223 local terms energy: -111.088929 where: bonds (distance) C4'-P energy: -24.755 bonds (distance) P-C4' energy: -27.633 flat angles C4'-P-C4' energy: -22.988 flat angles P-C4'-P energy: -16.894 tors. eta vs tors. theta energy: -18.818 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: 5 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -305.970062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.970062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.012777 (E_RNA) where: Base-Base interactions energy: -197.390 where: short stacking energy: -92.259 Base-Backbone interact. energy: -0.148 local terms energy: -108.474526 where: bonds (distance) C4'-P energy: -19.246 bonds (distance) P-C4' energy: -27.278 flat angles C4'-P-C4' energy: -21.752 flat angles P-C4'-P energy: -20.489 tors. eta vs tors. theta energy: -19.709 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: 1 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -328.026897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.026897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.172231 (E_RNA) where: Base-Base interactions energy: -219.453 where: short stacking energy: -102.168 Base-Backbone interact. energy: 2.897 local terms energy: -111.616567 where: bonds (distance) C4'-P energy: -22.911 bonds (distance) P-C4' energy: -18.835 flat angles C4'-P-C4' energy: -24.322 flat angles P-C4'-P energy: -19.776 tors. eta vs tors. theta energy: -25.772 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: 8 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -489.981012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.981012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.981012 (E_RNA) where: Base-Base interactions energy: -338.645 where: short stacking energy: -153.133 Base-Backbone interact. energy: -0.002 local terms energy: -151.334251 where: bonds (distance) C4'-P energy: -21.066 bonds (distance) P-C4' energy: -28.635 flat angles C4'-P-C4' energy: -29.542 flat angles P-C4'-P energy: -25.251 tors. eta vs tors. theta energy: -46.840 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: 2, replica: 7 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -488.242076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.242076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.322944 (E_RNA) where: Base-Base interactions energy: -331.087 where: short stacking energy: -152.848 Base-Backbone interact. energy: -0.291 local terms energy: -156.945587 where: bonds (distance) C4'-P energy: -24.785 bonds (distance) P-C4' energy: -28.061 flat angles C4'-P-C4' energy: -33.815 flat angles P-C4'-P energy: -23.425 tors. eta vs tors. theta energy: -46.860 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: 6 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -472.454612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.454612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.574565 (E_RNA) where: Base-Base interactions energy: -324.018 where: short stacking energy: -150.758 Base-Backbone interact. energy: -0.009 local terms energy: -148.547755 where: bonds (distance) C4'-P energy: -28.068 bonds (distance) P-C4' energy: -27.759 flat angles C4'-P-C4' energy: -28.121 flat angles P-C4'-P energy: -21.007 tors. eta vs tors. theta energy: -43.593 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -476.627876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.627876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.627876 (E_RNA) where: Base-Base interactions energy: -321.065 where: short stacking energy: -147.994 Base-Backbone interact. energy: -0.020 local terms energy: -155.542896 where: bonds (distance) C4'-P energy: -27.312 bonds (distance) P-C4' energy: -32.073 flat angles C4'-P-C4' energy: -32.846 flat angles P-C4'-P energy: -19.434 tors. eta vs tors. theta energy: -43.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -424.516358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.516358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.931556 (E_RNA) where: Base-Base interactions energy: -290.834 where: short stacking energy: -136.553 Base-Backbone interact. energy: -0.773 local terms energy: -133.324178 where: bonds (distance) C4'-P energy: -26.440 bonds (distance) P-C4' energy: -22.428 flat angles C4'-P-C4' energy: -26.694 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -36.024 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -392.728066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.728066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.789023 (E_RNA) where: Base-Base interactions energy: -264.077 where: short stacking energy: -123.740 Base-Backbone interact. energy: -0.095 local terms energy: -128.616692 where: bonds (distance) C4'-P energy: -18.683 bonds (distance) P-C4' energy: -27.346 flat angles C4'-P-C4' energy: -24.676 flat angles P-C4'-P energy: -22.360 tors. eta vs tors. theta energy: -35.552 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: 2 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -333.273051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.273051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.326000 (E_RNA) where: Base-Base interactions energy: -203.895 where: short stacking energy: -83.396 Base-Backbone interact. energy: -0.188 local terms energy: -129.242749 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -26.062 flat angles C4'-P-C4' energy: -26.811 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -28.523 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -325.442777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.442777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.565126 (E_RNA) where: Base-Base interactions energy: -205.870 where: short stacking energy: -86.135 Base-Backbone interact. energy: -0.228 local terms energy: -119.467446 where: bonds (distance) C4'-P energy: -23.861 bonds (distance) P-C4' energy: -27.980 flat angles C4'-P-C4' energy: -20.783 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -25.262 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: 3 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -283.698036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.698036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.714853 (E_RNA) where: Base-Base interactions energy: -183.231 where: short stacking energy: -87.578 Base-Backbone interact. energy: -1.097 local terms energy: -99.386643 where: bonds (distance) C4'-P energy: -20.236 bonds (distance) P-C4' energy: -25.499 flat angles C4'-P-C4' energy: -18.472 flat angles P-C4'-P energy: -17.411 tors. eta vs tors. theta energy: -17.769 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: 465 Temperature: 1.350000 Total energy: -319.175111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.175111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.437710 (E_RNA) where: Base-Base interactions energy: -209.711 where: short stacking energy: -95.670 Base-Backbone interact. energy: 1.927 local terms energy: -111.654033 where: bonds (distance) C4'-P energy: -24.469 bonds (distance) P-C4' energy: -21.547 flat angles C4'-P-C4' energy: -26.425 flat angles P-C4'-P energy: -16.044 tors. eta vs tors. theta energy: -23.168 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -494.117208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.117208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.215224 (E_RNA) where: Base-Base interactions energy: -339.043 where: short stacking energy: -148.661 Base-Backbone interact. energy: -0.001 local terms energy: -155.171093 where: bonds (distance) C4'-P energy: -27.255 bonds (distance) P-C4' energy: -28.362 flat angles C4'-P-C4' energy: -30.071 flat angles P-C4'-P energy: -21.047 tors. eta vs tors. theta energy: -48.435 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: 8 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -489.556392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.556392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.567268 (E_RNA) where: Base-Base interactions energy: -337.470 where: short stacking energy: -151.871 Base-Backbone interact. energy: -0.376 local terms energy: -151.721082 where: bonds (distance) C4'-P energy: -25.368 bonds (distance) P-C4' energy: -26.928 flat angles C4'-P-C4' energy: -32.591 flat angles P-C4'-P energy: -22.011 tors. eta vs tors. theta energy: -44.824 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -472.444954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.444954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.445955 (E_RNA) where: Base-Base interactions energy: -333.298 where: short stacking energy: -147.868 Base-Backbone interact. energy: -0.303 local terms energy: -138.845028 where: bonds (distance) C4'-P energy: -23.048 bonds (distance) P-C4' energy: -24.251 flat angles C4'-P-C4' energy: -30.400 flat angles P-C4'-P energy: -20.502 tors. eta vs tors. theta energy: -40.644 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -463.614223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.614223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.755966 (E_RNA) where: Base-Base interactions energy: -320.627 where: short stacking energy: -144.137 Base-Backbone interact. energy: -0.306 local terms energy: -142.823690 where: bonds (distance) C4'-P energy: -26.233 bonds (distance) P-C4' energy: -25.001 flat angles C4'-P-C4' energy: -29.810 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: -39.623 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: 10 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -468.702554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.702554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.726624 (E_RNA) where: Base-Base interactions energy: -323.005 where: short stacking energy: -144.099 Base-Backbone interact. energy: -0.283 local terms energy: -145.438198 where: bonds (distance) C4'-P energy: -28.100 bonds (distance) P-C4' energy: -20.482 flat angles C4'-P-C4' energy: -31.962 flat angles P-C4'-P energy: -20.756 tors. eta vs tors. theta energy: -44.138 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: 466 Temperature: 1.150000 Total energy: -400.359919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.359919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.432062 (E_RNA) where: Base-Base interactions energy: -272.228 where: short stacking energy: -119.979 Base-Backbone interact. energy: -0.019 local terms energy: -128.184288 where: bonds (distance) C4'-P energy: -17.982 bonds (distance) P-C4' energy: -24.787 flat angles C4'-P-C4' energy: -27.795 flat angles P-C4'-P energy: -19.471 tors. eta vs tors. theta energy: -38.150 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: 7, replica: 5 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -382.823975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.823975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.036120 (E_RNA) where: Base-Base interactions energy: -250.464 where: short stacking energy: -108.405 Base-Backbone interact. energy: -1.331 local terms energy: -131.241750 where: bonds (distance) C4'-P energy: -26.766 bonds (distance) P-C4' energy: -22.381 flat angles C4'-P-C4' energy: -29.941 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -29.971 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: 8, replica: 2 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -341.741321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.741321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.774822 (E_RNA) where: Base-Base interactions energy: -218.410 where: short stacking energy: -99.437 Base-Backbone interact. energy: 3.272 local terms energy: -126.636618 where: bonds (distance) C4'-P energy: -27.215 bonds (distance) P-C4' energy: -24.595 flat angles C4'-P-C4' energy: -29.031 flat angles P-C4'-P energy: -18.459 tors. eta vs tors. theta energy: -27.338 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: 466 Temperature: 1.300000 Total energy: -320.121887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.121887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.305958 (E_RNA) where: Base-Base interactions energy: -212.288 where: short stacking energy: -94.157 Base-Backbone interact. energy: -0.208 local terms energy: -107.809737 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -26.395 flat angles C4'-P-C4' energy: -20.209 flat angles P-C4'-P energy: -15.303 tors. eta vs tors. theta energy: -19.018 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -273.530192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.530192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.655036 (E_RNA) where: Base-Base interactions energy: -181.961 where: short stacking energy: -79.129 Base-Backbone interact. energy: -0.445 local terms energy: -91.249080 where: bonds (distance) C4'-P energy: -22.632 bonds (distance) P-C4' energy: -17.302 flat angles C4'-P-C4' energy: -21.430 flat angles P-C4'-P energy: -16.692 tors. eta vs tors. theta energy: -13.193 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: 7 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -488.908984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.908984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.992566 (E_RNA) where: Base-Base interactions energy: -332.747 where: short stacking energy: -159.858 Base-Backbone interact. energy: -0.045 local terms energy: -156.200688 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -31.785 flat angles C4'-P-C4' energy: -30.988 flat angles P-C4'-P energy: -22.566 tors. eta vs tors. theta energy: -46.610 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: 8 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -496.426542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.426542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.450111 (E_RNA) where: Base-Base interactions energy: -340.623 where: short stacking energy: -162.099 Base-Backbone interact. energy: -0.317 local terms energy: -155.510355 where: bonds (distance) C4'-P energy: -28.489 bonds (distance) P-C4' energy: -29.533 flat angles C4'-P-C4' energy: -30.784 flat angles P-C4'-P energy: -20.020 tors. eta vs tors. theta energy: -46.684 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -479.245790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.245790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.245790 (E_RNA) where: Base-Base interactions energy: -335.072 where: short stacking energy: -154.539 Base-Backbone interact. energy: -0.048 local terms energy: -144.126370 where: bonds (distance) C4'-P energy: -22.419 bonds (distance) P-C4' energy: -25.227 flat angles C4'-P-C4' energy: -28.948 flat angles P-C4'-P energy: -23.344 tors. eta vs tors. theta energy: -44.189 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: 4, replica: 6 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -454.258537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.258537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.273173 (E_RNA) where: Base-Base interactions energy: -307.495 where: short stacking energy: -141.864 Base-Backbone interact. energy: -0.519 local terms energy: -146.259525 where: bonds (distance) C4'-P energy: -25.550 bonds (distance) P-C4' energy: -27.782 flat angles C4'-P-C4' energy: -30.908 flat angles P-C4'-P energy: -20.490 tors. eta vs tors. theta energy: -41.529 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: 467 Temperature: 1.100000 Total energy: -456.351035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.351035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.384724 (E_RNA) where: Base-Base interactions energy: -322.652 where: short stacking energy: -146.188 Base-Backbone interact. energy: -0.276 local terms energy: -133.456202 where: bonds (distance) C4'-P energy: -22.278 bonds (distance) P-C4' energy: -24.607 flat angles C4'-P-C4' energy: -29.953 flat angles P-C4'-P energy: -11.293 tors. eta vs tors. theta energy: -45.325 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -402.759839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.759839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.777166 (E_RNA) where: Base-Base interactions energy: -262.171 where: short stacking energy: -112.763 Base-Backbone interact. energy: -0.884 local terms energy: -139.721884 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -25.586 flat angles C4'-P-C4' energy: -29.538 flat angles P-C4'-P energy: -16.774 tors. eta vs tors. theta energy: -39.502 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -377.674509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.674509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.715423 (E_RNA) where: Base-Base interactions energy: -247.010 where: short stacking energy: -115.379 Base-Backbone interact. energy: -0.078 local terms energy: -130.627588 where: bonds (distance) C4'-P energy: -23.884 bonds (distance) P-C4' energy: -23.890 flat angles C4'-P-C4' energy: -24.585 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -36.282 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: 2 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -352.734631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.734631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.747001 (E_RNA) where: Base-Base interactions energy: -231.665 where: short stacking energy: -113.445 Base-Backbone interact. energy: -0.097 local terms energy: -120.985358 where: bonds (distance) C4'-P energy: -17.771 bonds (distance) P-C4' energy: -24.373 flat angles C4'-P-C4' energy: -23.827 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -32.863 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -317.472007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.472007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.504479 (E_RNA) where: Base-Base interactions energy: -201.042 where: short stacking energy: -90.192 Base-Backbone interact. energy: -0.783 local terms energy: -115.679416 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -22.641 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -20.251 tors. eta vs tors. theta energy: -19.062 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: 3 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -336.783605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.783605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.783605 (E_RNA) where: Base-Base interactions energy: -219.151 where: short stacking energy: -103.039 Base-Backbone interact. energy: -0.001 local terms energy: -117.632027 where: bonds (distance) C4'-P energy: -16.695 bonds (distance) P-C4' energy: -29.980 flat angles C4'-P-C4' energy: -27.045 flat angles P-C4'-P energy: -15.971 tors. eta vs tors. theta energy: -27.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -492.984404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.984404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.046485 (E_RNA) where: Base-Base interactions energy: -340.869 where: short stacking energy: -158.407 Base-Backbone interact. energy: -0.616 local terms energy: -151.560758 where: bonds (distance) C4'-P energy: -25.706 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -30.805 flat angles P-C4'-P energy: -19.705 tors. eta vs tors. theta energy: -46.797 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: 468 Temperature: 0.950000 Total energy: -482.576554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.576554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.600539 (E_RNA) where: Base-Base interactions energy: -330.040 where: short stacking energy: -151.324 Base-Backbone interact. energy: -0.072 local terms energy: -152.489142 where: bonds (distance) C4'-P energy: -29.935 bonds (distance) P-C4' energy: -28.596 flat angles C4'-P-C4' energy: -28.080 flat angles P-C4'-P energy: -25.340 tors. eta vs tors. theta energy: -40.537 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -474.752224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.752224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.891943 (E_RNA) where: Base-Base interactions energy: -325.850 where: short stacking energy: -151.059 Base-Backbone interact. energy: -0.352 local terms energy: -148.689557 where: bonds (distance) C4'-P energy: -25.558 bonds (distance) P-C4' energy: -30.069 flat angles C4'-P-C4' energy: -27.761 flat angles P-C4'-P energy: -18.206 tors. eta vs tors. theta energy: -47.096 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: 6 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -457.408551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.408551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.444587 (E_RNA) where: Base-Base interactions energy: -319.322 where: short stacking energy: -150.013 Base-Backbone interact. energy: -0.450 local terms energy: -137.672702 where: bonds (distance) C4'-P energy: -23.410 bonds (distance) P-C4' energy: -29.150 flat angles C4'-P-C4' energy: -29.098 flat angles P-C4'-P energy: -18.346 tors. eta vs tors. theta energy: -37.668 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: 468 Temperature: 1.100000 Total energy: -454.966661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.966661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.021172 (E_RNA) where: Base-Base interactions energy: -316.415 where: short stacking energy: -154.998 Base-Backbone interact. energy: -0.823 local terms energy: -137.783371 where: bonds (distance) C4'-P energy: -26.680 bonds (distance) P-C4' energy: -20.782 flat angles C4'-P-C4' energy: -27.133 flat angles P-C4'-P energy: -17.851 tors. eta vs tors. theta energy: -45.337 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: 468 Temperature: 1.150000 Total energy: -413.638461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.638461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.732005 (E_RNA) where: Base-Base interactions energy: -277.289 where: short stacking energy: -129.724 Base-Backbone interact. energy: -0.280 local terms energy: -136.162326 where: bonds (distance) C4'-P energy: -27.819 bonds (distance) P-C4' energy: -28.051 flat angles C4'-P-C4' energy: -30.151 flat angles P-C4'-P energy: -13.521 tors. eta vs tors. theta energy: -36.620 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: 2 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -397.341934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.341934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.588956 (E_RNA) where: Base-Base interactions energy: -272.484 where: short stacking energy: -120.629 Base-Backbone interact. energy: -0.036 local terms energy: -125.068632 where: bonds (distance) C4'-P energy: -24.617 bonds (distance) P-C4' energy: -19.900 flat angles C4'-P-C4' energy: -31.289 flat angles P-C4'-P energy: -18.325 tors. eta vs tors. theta energy: -30.937 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: 5 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -328.728749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.728749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.749212 (E_RNA) where: Base-Base interactions energy: -217.371 where: short stacking energy: -86.387 Base-Backbone interact. energy: -0.058 local terms energy: -111.320867 where: bonds (distance) C4'-P energy: -22.125 bonds (distance) P-C4' energy: -21.106 flat angles C4'-P-C4' energy: -22.446 flat angles P-C4'-P energy: -17.808 tors. eta vs tors. theta energy: -27.835 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -332.968221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.968221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.202019 (E_RNA) where: Base-Base interactions energy: -219.482 where: short stacking energy: -98.321 Base-Backbone interact. energy: -0.666 local terms energy: -113.054784 where: bonds (distance) C4'-P energy: -26.915 bonds (distance) P-C4' energy: -27.835 flat angles C4'-P-C4' energy: -19.225 flat angles P-C4'-P energy: -16.691 tors. eta vs tors. theta energy: -22.389 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: 10, replica: 1 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -320.405459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.405459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.597849 (E_RNA) where: Base-Base interactions energy: -213.484 where: short stacking energy: -93.045 Base-Backbone interact. energy: -0.165 local terms energy: -106.948625 where: bonds (distance) C4'-P energy: -16.832 bonds (distance) P-C4' energy: -30.401 flat angles C4'-P-C4' energy: -27.708 flat angles P-C4'-P energy: -15.779 tors. eta vs tors. theta energy: -16.229 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -488.975654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.975654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.233303 (E_RNA) where: Base-Base interactions energy: -334.587 where: short stacking energy: -156.364 Base-Backbone interact. energy: -0.280 local terms energy: -154.366292 where: bonds (distance) C4'-P energy: -25.657 bonds (distance) P-C4' energy: -26.658 flat angles C4'-P-C4' energy: -32.694 flat angles P-C4'-P energy: -25.066 tors. eta vs tors. theta energy: -44.291 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -481.271033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.271033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.271033 (E_RNA) where: Base-Base interactions energy: -327.223 where: short stacking energy: -155.974 Base-Backbone interact. energy: 0.345 local terms energy: -154.393237 where: bonds (distance) C4'-P energy: -30.832 bonds (distance) P-C4' energy: -26.931 flat angles C4'-P-C4' energy: -28.758 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -46.609 Dist. restrs. and SS energy: 0.000 (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: 469 Temperature: 1.000000 Total energy: -475.305939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.305939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.406396 (E_RNA) where: Base-Base interactions energy: -327.437 where: short stacking energy: -151.414 Base-Backbone interact. energy: -0.745 local terms energy: -147.224920 where: bonds (distance) C4'-P energy: -26.931 bonds (distance) P-C4' energy: -29.208 flat angles C4'-P-C4' energy: -29.476 flat angles P-C4'-P energy: -17.961 tors. eta vs tors. theta energy: -43.649 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: 10 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -459.846154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.846154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.946708 (E_RNA) where: Base-Base interactions energy: -311.958 where: short stacking energy: -141.880 Base-Backbone interact. energy: -0.872 local terms energy: -147.117006 where: bonds (distance) C4'-P energy: -24.304 bonds (distance) P-C4' energy: -30.557 flat angles C4'-P-C4' energy: -30.350 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -38.629 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: 6 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -448.959184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.959184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.080335 (E_RNA) where: Base-Base interactions energy: -311.399 where: short stacking energy: -132.144 Base-Backbone interact. energy: -0.788 local terms energy: -136.893304 where: bonds (distance) C4'-P energy: -24.969 bonds (distance) P-C4' energy: -26.490 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -16.676 tors. eta vs tors. theta energy: -38.460 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -417.565749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.565749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.757224 (E_RNA) where: Base-Base interactions energy: -281.964 where: short stacking energy: -129.359 Base-Backbone interact. energy: -0.087 local terms energy: -135.706221 where: bonds (distance) C4'-P energy: -25.355 bonds (distance) P-C4' energy: -23.807 flat angles C4'-P-C4' energy: -27.930 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -36.484 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -393.053534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.053534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.133636 (E_RNA) where: Base-Base interactions energy: -262.984 where: short stacking energy: -113.432 Base-Backbone interact. energy: -0.128 local terms energy: -130.021273 where: bonds (distance) C4'-P energy: -23.612 bonds (distance) P-C4' energy: -30.903 flat angles C4'-P-C4' energy: -25.556 flat angles P-C4'-P energy: -18.804 tors. eta vs tors. theta energy: -31.146 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: 3 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -321.771212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.771212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.821137 (E_RNA) where: Base-Base interactions energy: -207.859 where: short stacking energy: -90.143 Base-Backbone interact. energy: -1.010 local terms energy: -112.952279 where: bonds (distance) C4'-P energy: -21.069 bonds (distance) P-C4' energy: -27.946 flat angles C4'-P-C4' energy: -29.572 flat angles P-C4'-P energy: -13.658 tors. eta vs tors. theta energy: -20.708 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: 5 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -355.534891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.534891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.547018 (E_RNA) where: Base-Base interactions energy: -234.222 where: short stacking energy: -105.092 Base-Backbone interact. energy: 0.681 local terms energy: -122.005487 where: bonds (distance) C4'-P energy: -23.798 bonds (distance) P-C4' energy: -27.252 flat angles C4'-P-C4' energy: -23.643 flat angles P-C4'-P energy: -14.038 tors. eta vs tors. theta energy: -33.274 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: 1 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -302.159406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.159406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.480030 (E_RNA) where: Base-Base interactions energy: -194.444 where: short stacking energy: -81.825 Base-Backbone interact. energy: 0.177 local terms energy: -108.212782 where: bonds (distance) C4'-P energy: -27.791 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -27.216 flat angles P-C4'-P energy: -8.807 tors. eta vs tors. theta energy: -19.563 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: 9 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -487.445287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.445287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.445287 (E_RNA) where: Base-Base interactions energy: -332.230 where: short stacking energy: -155.869 Base-Backbone interact. energy: -0.602 local terms energy: -154.612670 where: bonds (distance) C4'-P energy: -25.636 bonds (distance) P-C4' energy: -29.978 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -18.740 tors. eta vs tors. theta energy: -48.064 Dist. restrs. and SS energy: 0.000 (S_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: 470 Temperature: 0.950000 Total energy: -485.072836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.072836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.303319 (E_RNA) where: Base-Base interactions energy: -335.442 where: short stacking energy: -150.749 Base-Backbone interact. energy: -0.274 local terms energy: -149.587721 where: bonds (distance) C4'-P energy: -29.044 bonds (distance) P-C4' energy: -25.389 flat angles C4'-P-C4' energy: -28.245 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -42.409 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -477.461451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.461451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.493663 (E_RNA) where: Base-Base interactions energy: -332.084 where: short stacking energy: -149.381 Base-Backbone interact. energy: -0.003 local terms energy: -145.407227 where: bonds (distance) C4'-P energy: -23.695 bonds (distance) P-C4' energy: -22.018 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -22.195 tors. eta vs tors. theta energy: -46.782 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -465.614614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.614614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.704105 (E_RNA) where: Base-Base interactions energy: -317.149 where: short stacking energy: -149.207 Base-Backbone interact. energy: -0.412 local terms energy: -148.142849 where: bonds (distance) C4'-P energy: -26.642 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -29.671 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -45.308 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -448.100550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.100550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.115391 (E_RNA) where: Base-Base interactions energy: -309.333 where: short stacking energy: -142.619 Base-Backbone interact. energy: -0.311 local terms energy: -138.470925 where: bonds (distance) C4'-P energy: -26.445 bonds (distance) P-C4' energy: -28.483 flat angles C4'-P-C4' energy: -26.042 flat angles P-C4'-P energy: -19.230 tors. eta vs tors. theta energy: -38.271 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: 470 Temperature: 1.150000 Total energy: -407.914799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.914799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.934601 (E_RNA) where: Base-Base interactions energy: -273.609 where: short stacking energy: -132.702 Base-Backbone interact. energy: -0.506 local terms energy: -133.818871 where: bonds (distance) C4'-P energy: -14.061 bonds (distance) P-C4' energy: -31.130 flat angles C4'-P-C4' energy: -29.056 flat angles P-C4'-P energy: -21.368 tors. eta vs tors. theta energy: -38.204 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -375.825458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.825458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.184564 (E_RNA) where: Base-Base interactions energy: -261.049 where: short stacking energy: -121.118 Base-Backbone interact. energy: 0.425 local terms energy: -115.560664 where: bonds (distance) C4'-P energy: -17.059 bonds (distance) P-C4' energy: -20.542 flat angles C4'-P-C4' energy: -27.014 flat angles P-C4'-P energy: -16.015 tors. eta vs tors. theta energy: -34.931 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -318.532579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.532579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.587301 (E_RNA) where: Base-Base interactions energy: -213.437 where: short stacking energy: -98.157 Base-Backbone interact. energy: -0.776 local terms energy: -104.374216 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -18.259 flat angles C4'-P-C4' energy: -22.737 flat angles P-C4'-P energy: -12.899 tors. eta vs tors. theta energy: -25.815 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: 5 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -350.880916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.880916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.955247 (E_RNA) where: Base-Base interactions energy: -250.628 where: short stacking energy: -114.022 Base-Backbone interact. energy: -0.204 local terms energy: -100.122829 where: bonds (distance) C4'-P energy: -20.358 bonds (distance) P-C4' energy: -15.051 flat angles C4'-P-C4' energy: -22.778 flat angles P-C4'-P energy: -15.406 tors. eta vs tors. theta energy: -26.531 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: 1 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -305.694473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.694473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.757966 (E_RNA) where: Base-Base interactions energy: -208.877 where: short stacking energy: -83.890 Base-Backbone interact. energy: 4.315 local terms energy: -101.195918 where: bonds (distance) C4'-P energy: -24.614 bonds (distance) P-C4' energy: -21.600 flat angles C4'-P-C4' energy: -28.167 flat angles P-C4'-P energy: -14.578 tors. eta vs tors. theta energy: -12.236 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: 9 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -490.663501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.663501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.751987 (E_RNA) where: Base-Base interactions energy: -334.806 where: short stacking energy: -157.620 Base-Backbone interact. energy: -0.171 local terms energy: -155.774625 where: bonds (distance) C4'-P energy: -28.614 bonds (distance) P-C4' energy: -26.732 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -44.253 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: 7 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -485.442718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.442718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.473954 (E_RNA) where: Base-Base interactions energy: -336.866 where: short stacking energy: -144.094 Base-Backbone interact. energy: -0.604 local terms energy: -148.004222 where: bonds (distance) C4'-P energy: -27.351 bonds (distance) P-C4' energy: -29.637 flat angles C4'-P-C4' energy: -25.835 flat angles P-C4'-P energy: -18.185 tors. eta vs tors. theta energy: -46.996 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: 8 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -481.161298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.161298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.214246 (E_RNA) where: Base-Base interactions energy: -335.058 where: short stacking energy: -161.808 Base-Backbone interact. energy: -0.006 local terms energy: -146.150233 where: bonds (distance) C4'-P energy: -18.319 bonds (distance) P-C4' energy: -26.708 flat angles C4'-P-C4' energy: -32.690 flat angles P-C4'-P energy: -22.420 tors. eta vs tors. theta energy: -46.014 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -456.156413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.156413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.220720 (E_RNA) where: Base-Base interactions energy: -307.838 where: short stacking energy: -142.519 Base-Backbone interact. energy: -0.001 local terms energy: -148.382321 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -28.741 flat angles C4'-P-C4' energy: -31.580 flat angles P-C4'-P energy: -17.602 tors. eta vs tors. theta energy: -47.322 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: 6 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -434.390361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.390361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.487688 (E_RNA) where: Base-Base interactions energy: -301.257 where: short stacking energy: -144.442 Base-Backbone interact. energy: -0.042 local terms energy: -133.188490 where: bonds (distance) C4'-P energy: -21.088 bonds (distance) P-C4' energy: -27.195 flat angles C4'-P-C4' energy: -27.587 flat angles P-C4'-P energy: -18.553 tors. eta vs tors. theta energy: -38.766 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -407.029085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.029085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.288579 (E_RNA) where: Base-Base interactions energy: -276.467 where: short stacking energy: -115.011 Base-Backbone interact. energy: -0.162 local terms energy: -130.659419 where: bonds (distance) C4'-P energy: -25.205 bonds (distance) P-C4' energy: -21.000 flat angles C4'-P-C4' energy: -31.064 flat angles P-C4'-P energy: -21.746 tors. eta vs tors. theta energy: -31.644 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: 4 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -373.148908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.148908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.154208 (E_RNA) where: Base-Base interactions energy: -244.508 where: short stacking energy: -111.246 Base-Backbone interact. energy: -0.272 local terms energy: -128.373391 where: bonds (distance) C4'-P energy: -24.603 bonds (distance) P-C4' energy: -26.526 flat angles C4'-P-C4' energy: -26.759 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: -29.822 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -356.912516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.912516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.121152 (E_RNA) where: Base-Base interactions energy: -257.821 where: short stacking energy: -118.212 Base-Backbone interact. energy: 1.126 local terms energy: -100.426655 where: bonds (distance) C4'-P energy: -21.430 bonds (distance) P-C4' energy: -23.779 flat angles C4'-P-C4' energy: -13.162 flat angles P-C4'-P energy: -13.083 tors. eta vs tors. theta energy: -28.972 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: 3 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -302.804997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.804997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.045327 (E_RNA) where: Base-Base interactions energy: -199.683 where: short stacking energy: -84.251 Base-Backbone interact. energy: -1.526 local terms energy: -101.835824 where: bonds (distance) C4'-P energy: -17.903 bonds (distance) P-C4' energy: -16.572 flat angles C4'-P-C4' energy: -29.034 flat angles P-C4'-P energy: -18.557 tors. eta vs tors. theta energy: -19.769 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -306.570935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.570935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.643100 (E_RNA) where: Base-Base interactions energy: -212.996 where: short stacking energy: -101.017 Base-Backbone interact. energy: -0.139 local terms energy: -93.507991 where: bonds (distance) C4'-P energy: -14.481 bonds (distance) P-C4' energy: -16.828 flat angles C4'-P-C4' energy: -22.700 flat angles P-C4'-P energy: -15.768 tors. eta vs tors. theta energy: -23.731 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: 9 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -491.485486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.485486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.536797 (E_RNA) where: Base-Base interactions energy: -332.004 where: short stacking energy: -151.259 Base-Backbone interact. energy: -0.688 local terms energy: -158.845068 where: bonds (distance) C4'-P energy: -31.342 bonds (distance) P-C4' energy: -26.618 flat angles C4'-P-C4' energy: -33.039 flat angles P-C4'-P energy: -23.594 tors. eta vs tors. theta energy: -44.252 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: 7 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -480.676970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.676970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.691384 (E_RNA) where: Base-Base interactions energy: -329.195 where: short stacking energy: -144.859 Base-Backbone interact. energy: -0.002 local terms energy: -151.494516 where: bonds (distance) C4'-P energy: -30.115 bonds (distance) P-C4' energy: -27.394 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: -43.301 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: 472 Temperature: 1.000000 Total energy: -465.684085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.684085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.825609 (E_RNA) where: Base-Base interactions energy: -318.345 where: short stacking energy: -147.253 Base-Backbone interact. energy: -0.924 local terms energy: -146.556239 where: bonds (distance) C4'-P energy: -25.554 bonds (distance) P-C4' energy: -29.320 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -39.289 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: 8 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -464.861559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.861559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.929502 (E_RNA) where: Base-Base interactions energy: -319.597 where: short stacking energy: -147.259 Base-Backbone interact. energy: -0.006 local terms energy: -145.326980 where: bonds (distance) C4'-P energy: -27.897 bonds (distance) P-C4' energy: -25.754 flat angles C4'-P-C4' energy: -26.638 flat angles P-C4'-P energy: -20.486 tors. eta vs tors. theta energy: -44.552 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: 6 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -418.479986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.479986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.563471 (E_RNA) where: Base-Base interactions energy: -287.168 where: short stacking energy: -120.610 Base-Backbone interact. energy: -0.086 local terms energy: -131.309888 where: bonds (distance) C4'-P energy: -21.692 bonds (distance) P-C4' energy: -24.760 flat angles C4'-P-C4' energy: -32.943 flat angles P-C4'-P energy: -17.428 tors. eta vs tors. theta energy: -34.487 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: 2 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -389.258891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.258891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.279994 (E_RNA) where: Base-Base interactions energy: -264.640 where: short stacking energy: -111.539 Base-Backbone interact. energy: -0.153 local terms energy: -124.486550 where: bonds (distance) C4'-P energy: -28.287 bonds (distance) P-C4' energy: -18.632 flat angles C4'-P-C4' energy: -28.655 flat angles P-C4'-P energy: -19.463 tors. eta vs tors. theta energy: -29.451 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -377.616990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.616990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.669216 (E_RNA) where: Base-Base interactions energy: -251.597 where: short stacking energy: -115.700 Base-Backbone interact. energy: -0.510 local terms energy: -125.562441 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -23.828 flat angles C4'-P-C4' energy: -26.848 flat angles P-C4'-P energy: -20.960 tors. eta vs tors. theta energy: -30.429 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -349.433678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.433678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.472830 (E_RNA) where: Base-Base interactions energy: -245.949 where: short stacking energy: -108.124 Base-Backbone interact. energy: -0.163 local terms energy: -103.360747 where: bonds (distance) C4'-P energy: -16.536 bonds (distance) P-C4' energy: -22.471 flat angles C4'-P-C4' energy: -24.961 flat angles P-C4'-P energy: -11.064 tors. eta vs tors. theta energy: -28.329 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -370.213008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.213008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.549892 (E_RNA) where: Base-Base interactions energy: -259.414 where: short stacking energy: -123.070 Base-Backbone interact. energy: 0.116 local terms energy: -111.252650 where: bonds (distance) C4'-P energy: -23.769 bonds (distance) P-C4' energy: -25.639 flat angles C4'-P-C4' energy: -23.868 flat angles P-C4'-P energy: -5.824 tors. eta vs tors. theta energy: -32.153 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -296.662716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.662716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.800762 (E_RNA) where: Base-Base interactions energy: -190.002 where: short stacking energy: -80.375 Base-Backbone interact. energy: -0.427 local terms energy: -106.372148 where: bonds (distance) C4'-P energy: -27.844 bonds (distance) P-C4' energy: -28.338 flat angles C4'-P-C4' energy: -19.516 flat angles P-C4'-P energy: -17.336 tors. eta vs tors. theta energy: -13.339 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: 9 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -489.622765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.622765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.657517 (E_RNA) where: Base-Base interactions energy: -338.344 where: short stacking energy: -151.291 Base-Backbone interact. energy: -0.112 local terms energy: -151.201803 where: bonds (distance) C4'-P energy: -28.077 bonds (distance) P-C4' energy: -26.015 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -23.370 tors. eta vs tors. theta energy: -43.418 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: 10 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -483.800688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.800688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.911985 (E_RNA) where: Base-Base interactions energy: -329.921 where: short stacking energy: -156.656 Base-Backbone interact. energy: -0.002 local terms energy: -153.988547 where: bonds (distance) C4'-P energy: -27.595 bonds (distance) P-C4' energy: -26.018 flat angles C4'-P-C4' energy: -31.485 flat angles P-C4'-P energy: -22.139 tors. eta vs tors. theta energy: -46.751 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -483.445423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.445423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.487484 (E_RNA) where: Base-Base interactions energy: -338.996 where: short stacking energy: -153.767 Base-Backbone interact. energy: -0.284 local terms energy: -144.207765 where: bonds (distance) C4'-P energy: -25.243 bonds (distance) P-C4' energy: -21.521 flat angles C4'-P-C4' energy: -29.127 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -45.621 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: 473 Temperature: 1.050000 Total energy: -446.916264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.916264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.958726 (E_RNA) where: Base-Base interactions energy: -299.404 where: short stacking energy: -138.000 Base-Backbone interact. energy: -0.171 local terms energy: -147.383502 where: bonds (distance) C4'-P energy: -20.597 bonds (distance) P-C4' energy: -29.472 flat angles C4'-P-C4' energy: -31.637 flat angles P-C4'-P energy: -22.483 tors. eta vs tors. theta energy: -43.194 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -458.154135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.154135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.245445 (E_RNA) where: Base-Base interactions energy: -323.621 where: short stacking energy: -145.247 Base-Backbone interact. energy: -0.313 local terms energy: -134.311304 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -23.441 flat angles C4'-P-C4' energy: -27.971 flat angles P-C4'-P energy: -17.408 tors. eta vs tors. theta energy: -43.285 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: 4 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -376.398247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.398247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.553553 (E_RNA) where: Base-Base interactions energy: -254.092 where: short stacking energy: -117.912 Base-Backbone interact. energy: -0.335 local terms energy: -122.126205 where: bonds (distance) C4'-P energy: -25.388 bonds (distance) P-C4' energy: -30.842 flat angles C4'-P-C4' energy: -26.344 flat angles P-C4'-P energy: -9.289 tors. eta vs tors. theta energy: -30.262 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: 7, replica: 2 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -404.046852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.046852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.046852 (E_RNA) where: Base-Base interactions energy: -275.758 where: short stacking energy: -134.624 Base-Backbone interact. energy: -0.100 local terms energy: -128.189201 where: bonds (distance) C4'-P energy: -19.738 bonds (distance) P-C4' energy: -28.120 flat angles C4'-P-C4' energy: -23.179 flat angles P-C4'-P energy: -19.404 tors. eta vs tors. theta energy: -37.749 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -387.935888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.935888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.975710 (E_RNA) where: Base-Base interactions energy: -269.245 where: short stacking energy: -110.920 Base-Backbone interact. energy: 0.229 local terms energy: -118.959899 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -23.342 flat angles C4'-P-C4' energy: -20.515 flat angles P-C4'-P energy: -17.788 tors. eta vs tors. theta energy: -34.976 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: 5 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -314.974439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.974439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.974439 (E_RNA) where: Base-Base interactions energy: -205.973 where: short stacking energy: -88.605 Base-Backbone interact. energy: 1.031 local terms energy: -110.032267 where: bonds (distance) C4'-P energy: -21.970 bonds (distance) P-C4' energy: -25.696 flat angles C4'-P-C4' energy: -22.073 flat angles P-C4'-P energy: -15.594 tors. eta vs tors. theta energy: -24.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -276.286429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.286429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.305053 (E_RNA) where: Base-Base interactions energy: -172.909 where: short stacking energy: -69.350 Base-Backbone interact. energy: 1.094 local terms energy: -104.490655 where: bonds (distance) C4'-P energy: -26.813 bonds (distance) P-C4' energy: -21.787 flat angles C4'-P-C4' energy: -25.779 flat angles P-C4'-P energy: -13.798 tors. eta vs tors. theta energy: -16.315 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -491.044124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.044124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.149880 (E_RNA) where: Base-Base interactions energy: -340.357 where: short stacking energy: -164.342 Base-Backbone interact. energy: -0.155 local terms energy: -150.638151 where: bonds (distance) C4'-P energy: -27.679 bonds (distance) P-C4' energy: -25.856 flat angles C4'-P-C4' energy: -27.865 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -46.123 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: 9 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -492.177898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.177898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.177898 (E_RNA) where: Base-Base interactions energy: -331.697 where: short stacking energy: -146.491 Base-Backbone interact. energy: -0.303 local terms energy: -160.177765 where: bonds (distance) C4'-P energy: -30.225 bonds (distance) P-C4' energy: -24.571 flat angles C4'-P-C4' energy: -32.610 flat angles P-C4'-P energy: -26.600 tors. eta vs tors. theta energy: -46.172 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: 3, replica: 6 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -463.233042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.233042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.233042 (E_RNA) where: Base-Base interactions energy: -321.345 where: short stacking energy: -147.296 Base-Backbone interact. energy: -0.036 local terms energy: -141.852733 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -26.125 flat angles C4'-P-C4' energy: -30.514 flat angles P-C4'-P energy: -16.800 tors. eta vs tors. theta energy: -42.152 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -460.524069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.524069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.600039 (E_RNA) where: Base-Base interactions energy: -312.230 where: short stacking energy: -138.343 Base-Backbone interact. energy: -0.166 local terms energy: -148.204089 where: bonds (distance) C4'-P energy: -30.064 bonds (distance) P-C4' energy: -27.692 flat angles C4'-P-C4' energy: -30.269 flat angles P-C4'-P energy: -18.543 tors. eta vs tors. theta energy: -41.636 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: 5, replica: 8 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -460.377736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.377736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.390313 (E_RNA) where: Base-Base interactions energy: -312.909 where: short stacking energy: -136.564 Base-Backbone interact. energy: -1.227 local terms energy: -146.253873 where: bonds (distance) C4'-P energy: -29.847 bonds (distance) P-C4' energy: -27.617 flat angles C4'-P-C4' energy: -28.928 flat angles P-C4'-P energy: -19.393 tors. eta vs tors. theta energy: -40.468 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -373.145394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.145394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.223777 (E_RNA) where: Base-Base interactions energy: -242.766 where: short stacking energy: -104.647 Base-Backbone interact. energy: 0.375 local terms energy: -130.832345 where: bonds (distance) C4'-P energy: -24.159 bonds (distance) P-C4' energy: -26.838 flat angles C4'-P-C4' energy: -30.109 flat angles P-C4'-P energy: -21.260 tors. eta vs tors. theta energy: -28.466 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: 1 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -398.920053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.920053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.984635 (E_RNA) where: Base-Base interactions energy: -273.741 where: short stacking energy: -128.414 Base-Backbone interact. energy: -0.087 local terms energy: -125.156745 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -29.862 flat angles C4'-P-C4' energy: -20.067 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: -32.994 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: 2 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -397.788518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.788518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.976122 (E_RNA) where: Base-Base interactions energy: -273.740 where: short stacking energy: -122.996 Base-Backbone interact. energy: -0.342 local terms energy: -123.894317 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -20.580 flat angles C4'-P-C4' energy: -24.897 flat angles P-C4'-P energy: -17.618 tors. eta vs tors. theta energy: -36.576 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: 3 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -315.874668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.874668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.019024 (E_RNA) where: Base-Base interactions energy: -214.360 where: short stacking energy: -99.144 Base-Backbone interact. energy: -0.205 local terms energy: -101.454413 where: bonds (distance) C4'-P energy: -19.054 bonds (distance) P-C4' energy: -24.399 flat angles C4'-P-C4' energy: -21.022 flat angles P-C4'-P energy: -14.756 tors. eta vs tors. theta energy: -22.224 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -310.601331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.601331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.727641 (E_RNA) where: Base-Base interactions energy: -214.564 where: short stacking energy: -101.132 Base-Backbone interact. energy: -0.193 local terms energy: -95.971023 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -16.315 flat angles C4'-P-C4' energy: -24.226 flat angles P-C4'-P energy: -12.780 tors. eta vs tors. theta energy: -18.449 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: 1, replica: 10 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -489.865442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.865442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.913569 (E_RNA) where: Base-Base interactions energy: -334.920 where: short stacking energy: -157.495 Base-Backbone interact. energy: -0.241 local terms energy: -154.752033 where: bonds (distance) C4'-P energy: -27.608 bonds (distance) P-C4' energy: -30.204 flat angles C4'-P-C4' energy: -28.593 flat angles P-C4'-P energy: -19.897 tors. eta vs tors. theta energy: -48.450 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: 9 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -499.280033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.280033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.551499 (E_RNA) where: Base-Base interactions energy: -340.366 where: short stacking energy: -152.453 Base-Backbone interact. energy: -0.245 local terms energy: -158.940585 where: bonds (distance) C4'-P energy: -30.855 bonds (distance) P-C4' energy: -32.174 flat angles C4'-P-C4' energy: -31.291 flat angles P-C4'-P energy: -20.342 tors. eta vs tors. theta energy: -44.278 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -469.300364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.300364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.300364 (E_RNA) where: Base-Base interactions energy: -330.199 where: short stacking energy: -146.761 Base-Backbone interact. energy: -0.118 local terms energy: -138.984083 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -27.226 flat angles C4'-P-C4' energy: -29.429 flat angles P-C4'-P energy: -15.920 tors. eta vs tors. theta energy: -42.771 Dist. restrs. and SS energy: -0.000 (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: 475 Temperature: 1.050000 Total energy: -467.082417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.082417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.130278 (E_RNA) where: Base-Base interactions energy: -314.794 where: short stacking energy: -146.449 Base-Backbone interact. energy: -0.438 local terms energy: -151.898069 where: bonds (distance) C4'-P energy: -23.274 bonds (distance) P-C4' energy: -31.667 flat angles C4'-P-C4' energy: -30.059 flat angles P-C4'-P energy: -22.946 tors. eta vs tors. theta energy: -43.952 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: 475 Temperature: 1.100000 Total energy: -452.822542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.822542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.873193 (E_RNA) where: Base-Base interactions energy: -305.881 where: short stacking energy: -138.510 Base-Backbone interact. energy: -0.012 local terms energy: -146.980119 where: bonds (distance) C4'-P energy: -25.670 bonds (distance) P-C4' energy: -27.986 flat angles C4'-P-C4' energy: -27.202 flat angles P-C4'-P energy: -23.391 tors. eta vs tors. theta energy: -42.731 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -366.280170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.280170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.509389 (E_RNA) where: Base-Base interactions energy: -253.116 where: short stacking energy: -118.879 Base-Backbone interact. energy: -0.290 local terms energy: -113.102684 where: bonds (distance) C4'-P energy: -17.003 bonds (distance) P-C4' energy: -21.003 flat angles C4'-P-C4' energy: -29.020 flat angles P-C4'-P energy: -13.889 tors. eta vs tors. theta energy: -32.187 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -389.177703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.177703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.186042 (E_RNA) where: Base-Base interactions energy: -262.040 where: short stacking energy: -121.344 Base-Backbone interact. energy: -0.010 local terms energy: -127.135728 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -20.517 flat angles C4'-P-C4' energy: -29.506 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: -32.373 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -296.531762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.531762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.591466 (E_RNA) where: Base-Base interactions energy: -192.405 where: short stacking energy: -85.314 Base-Backbone interact. energy: -0.319 local terms energy: -103.867499 where: bonds (distance) C4'-P energy: -19.683 bonds (distance) P-C4' energy: -23.001 flat angles C4'-P-C4' energy: -25.203 flat angles P-C4'-P energy: -10.877 tors. eta vs tors. theta energy: -25.103 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -370.005880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.005880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.099785 (E_RNA) where: Base-Base interactions energy: -255.478 where: short stacking energy: -121.359 Base-Backbone interact. energy: -0.320 local terms energy: -114.301618 where: bonds (distance) C4'-P energy: -27.412 bonds (distance) P-C4' energy: -25.906 flat angles C4'-P-C4' energy: -16.361 flat angles P-C4'-P energy: -18.037 tors. eta vs tors. theta energy: -26.586 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: 5 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -309.493914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.493914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.560498 (E_RNA) where: Base-Base interactions energy: -196.074 where: short stacking energy: -83.290 Base-Backbone interact. energy: -0.899 local terms energy: -112.587786 where: bonds (distance) C4'-P energy: -28.551 bonds (distance) P-C4' energy: -17.902 flat angles C4'-P-C4' energy: -25.043 flat angles P-C4'-P energy: -20.059 tors. eta vs tors. theta energy: -21.033 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: 10 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -494.543552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.543552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.604062 (E_RNA) where: Base-Base interactions energy: -345.106 where: short stacking energy: -158.461 Base-Backbone interact. energy: -0.915 local terms energy: -148.583241 where: bonds (distance) C4'-P energy: -28.540 bonds (distance) P-C4' energy: -28.267 flat angles C4'-P-C4' energy: -26.315 flat angles P-C4'-P energy: -19.931 tors. eta vs tors. theta energy: -45.530 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: 9 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -483.587509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.587509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.587509 (E_RNA) where: Base-Base interactions energy: -336.894 where: short stacking energy: -150.380 Base-Backbone interact. energy: -0.257 local terms energy: -146.436806 where: bonds (distance) C4'-P energy: -28.161 bonds (distance) P-C4' energy: -26.760 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -16.418 tors. eta vs tors. theta energy: -45.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -471.849377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.849377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.960282 (E_RNA) where: Base-Base interactions energy: -330.271 where: short stacking energy: -147.758 Base-Backbone interact. energy: -0.035 local terms energy: -141.653838 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -26.454 flat angles C4'-P-C4' energy: -29.586 flat angles P-C4'-P energy: -14.833 tors. eta vs tors. theta energy: -44.053 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -470.528200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.528200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.560601 (E_RNA) where: Base-Base interactions energy: -320.962 where: short stacking energy: -145.224 Base-Backbone interact. energy: -0.440 local terms energy: -149.158909 where: bonds (distance) C4'-P energy: -19.794 bonds (distance) P-C4' energy: -30.520 flat angles C4'-P-C4' energy: -32.564 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -45.042 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: 476 Temperature: 1.100000 Total energy: -461.644088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.644088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.644088 (E_RNA) where: Base-Base interactions energy: -322.619 where: short stacking energy: -143.847 Base-Backbone interact. energy: -0.155 local terms energy: -138.870595 where: bonds (distance) C4'-P energy: -24.817 bonds (distance) P-C4' energy: -17.869 flat angles C4'-P-C4' energy: -31.217 flat angles P-C4'-P energy: -21.804 tors. eta vs tors. theta energy: -43.164 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -374.516902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.516902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.568625 (E_RNA) where: Base-Base interactions energy: -246.164 where: short stacking energy: -112.440 Base-Backbone interact. energy: 0.150 local terms energy: -128.554852 where: bonds (distance) C4'-P energy: -25.624 bonds (distance) P-C4' energy: -23.340 flat angles C4'-P-C4' energy: -25.568 flat angles P-C4'-P energy: -24.494 tors. eta vs tors. theta energy: -29.529 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -379.117868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.117868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.230335 (E_RNA) where: Base-Base interactions energy: -259.075 where: short stacking energy: -119.464 Base-Backbone interact. energy: 0.914 local terms energy: -121.069336 where: bonds (distance) C4'-P energy: -25.700 bonds (distance) P-C4' energy: -25.230 flat angles C4'-P-C4' energy: -22.074 flat angles P-C4'-P energy: -19.540 tors. eta vs tors. theta energy: -28.526 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -300.614841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.614841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.665338 (E_RNA) where: Base-Base interactions energy: -182.769 where: short stacking energy: -86.870 Base-Backbone interact. energy: -0.195 local terms energy: -117.701335 where: bonds (distance) C4'-P energy: -27.094 bonds (distance) P-C4' energy: -27.784 flat angles C4'-P-C4' energy: -26.537 flat angles P-C4'-P energy: -12.021 tors. eta vs tors. theta energy: -24.264 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -336.897408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.897408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.910715 (E_RNA) where: Base-Base interactions energy: -231.022 where: short stacking energy: -104.896 Base-Backbone interact. energy: -0.321 local terms energy: -105.567161 where: bonds (distance) C4'-P energy: -19.394 bonds (distance) P-C4' energy: -21.207 flat angles C4'-P-C4' energy: -23.718 flat angles P-C4'-P energy: -17.337 tors. eta vs tors. theta energy: -23.911 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: 5 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -289.382698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.382698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.441824 (E_RNA) where: Base-Base interactions energy: -191.041 where: short stacking energy: -82.441 Base-Backbone interact. energy: 0.338 local terms energy: -98.738416 where: bonds (distance) C4'-P energy: -26.064 bonds (distance) P-C4' energy: -19.215 flat angles C4'-P-C4' energy: -22.113 flat angles P-C4'-P energy: -17.014 tors. eta vs tors. theta energy: -14.333 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: 10 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -482.569407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.569407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.592137 (E_RNA) where: Base-Base interactions energy: -330.692 where: short stacking energy: -146.525 Base-Backbone interact. energy: -0.003 local terms energy: -151.897666 where: bonds (distance) C4'-P energy: -28.665 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -31.156 flat angles P-C4'-P energy: -19.041 tors. eta vs tors. theta energy: -44.891 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: 2, replica: 9 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -493.561385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.561385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.674814 (E_RNA) where: Base-Base interactions energy: -341.686 where: short stacking energy: -155.457 Base-Backbone interact. energy: -0.291 local terms energy: -151.697688 where: bonds (distance) C4'-P energy: -23.261 bonds (distance) P-C4' energy: -26.819 flat angles C4'-P-C4' energy: -32.043 flat angles P-C4'-P energy: -25.171 tors. eta vs tors. theta energy: -44.404 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: 6 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -468.579759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.579759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.613160 (E_RNA) where: Base-Base interactions energy: -322.186 where: short stacking energy: -147.422 Base-Backbone interact. energy: -0.510 local terms energy: -145.917337 where: bonds (distance) C4'-P energy: -29.576 bonds (distance) P-C4' energy: -25.832 flat angles C4'-P-C4' energy: -25.563 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -41.704 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: 477 Temperature: 1.050000 Total energy: -425.024006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.024006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.056347 (E_RNA) where: Base-Base interactions energy: -296.735 where: short stacking energy: -139.491 Base-Backbone interact. energy: -0.156 local terms energy: -128.165912 where: bonds (distance) C4'-P energy: -20.439 bonds (distance) P-C4' energy: -16.640 flat angles C4'-P-C4' energy: -33.218 flat angles P-C4'-P energy: -18.655 tors. eta vs tors. theta energy: -39.214 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: 477 Temperature: 1.100000 Total energy: -456.946480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.946480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.030747 (E_RNA) where: Base-Base interactions energy: -303.187 where: short stacking energy: -150.189 Base-Backbone interact. energy: -1.455 local terms energy: -152.388357 where: bonds (distance) C4'-P energy: -29.073 bonds (distance) P-C4' energy: -27.244 flat angles C4'-P-C4' energy: -33.296 flat angles P-C4'-P energy: -19.380 tors. eta vs tors. theta energy: -43.395 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -378.288358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.288358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.288358 (E_RNA) where: Base-Base interactions energy: -258.434 where: short stacking energy: -118.772 Base-Backbone interact. energy: 0.031 local terms energy: -119.885396 where: bonds (distance) C4'-P energy: -29.275 bonds (distance) P-C4' energy: -11.072 flat angles C4'-P-C4' energy: -29.767 flat angles P-C4'-P energy: -17.551 tors. eta vs tors. theta energy: -32.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -360.098598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.098598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.341644 (E_RNA) where: Base-Base interactions energy: -230.085 where: short stacking energy: -114.680 Base-Backbone interact. energy: 0.199 local terms energy: -130.455552 where: bonds (distance) C4'-P energy: -26.176 bonds (distance) P-C4' energy: -29.431 flat angles C4'-P-C4' energy: -24.262 flat angles P-C4'-P energy: -15.622 tors. eta vs tors. theta energy: -34.965 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: 477 Temperature: 1.250000 Total energy: -368.733080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.733080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.862739 (E_RNA) where: Base-Base interactions energy: -248.818 where: short stacking energy: -113.060 Base-Backbone interact. energy: -1.387 local terms energy: -118.658357 where: bonds (distance) C4'-P energy: -18.149 bonds (distance) P-C4' energy: -27.138 flat angles C4'-P-C4' energy: -23.878 flat angles P-C4'-P energy: -17.735 tors. eta vs tors. theta energy: -31.758 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: 3 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -302.606162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.606162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.612534 (E_RNA) where: Base-Base interactions energy: -215.295 where: short stacking energy: -84.815 Base-Backbone interact. energy: 1.378 local terms energy: -88.695497 where: bonds (distance) C4'-P energy: -18.001 bonds (distance) P-C4' energy: -27.277 flat angles C4'-P-C4' energy: -16.108 flat angles P-C4'-P energy: -13.955 tors. eta vs tors. theta energy: -13.355 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -282.673967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.673967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.815651 (E_RNA) where: Base-Base interactions energy: -179.907 where: short stacking energy: -80.823 Base-Backbone interact. energy: -0.508 local terms energy: -102.400511 where: bonds (distance) C4'-P energy: -15.690 bonds (distance) P-C4' energy: -30.231 flat angles C4'-P-C4' energy: -23.630 flat angles P-C4'-P energy: -18.927 tors. eta vs tors. theta energy: -13.922 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -488.655245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.655245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.761764 (E_RNA) where: Base-Base interactions energy: -330.904 where: short stacking energy: -150.166 Base-Backbone interact. energy: -0.433 local terms energy: -157.424042 where: bonds (distance) C4'-P energy: -31.267 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -20.102 tors. eta vs tors. theta energy: -44.955 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: 2, replica: 10 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -480.346101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.346101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.420795 (E_RNA) where: Base-Base interactions energy: -329.058 where: short stacking energy: -155.613 Base-Backbone interact. energy: -0.020 local terms energy: -151.342896 where: bonds (distance) C4'-P energy: -26.751 bonds (distance) P-C4' energy: -29.021 flat angles C4'-P-C4' energy: -32.702 flat angles P-C4'-P energy: -19.538 tors. eta vs tors. theta energy: -43.331 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -477.014717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.014717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.022365 (E_RNA) where: Base-Base interactions energy: -333.009 where: short stacking energy: -151.616 Base-Backbone interact. energy: -0.015 local terms energy: -143.997950 where: bonds (distance) C4'-P energy: -29.540 bonds (distance) P-C4' energy: -17.396 flat angles C4'-P-C4' energy: -29.834 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -44.737 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -434.426291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.426291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.426291 (E_RNA) where: Base-Base interactions energy: -294.579 where: short stacking energy: -138.381 Base-Backbone interact. energy: -0.485 local terms energy: -139.362671 where: bonds (distance) C4'-P energy: -25.600 bonds (distance) P-C4' energy: -29.927 flat angles C4'-P-C4' energy: -26.417 flat angles P-C4'-P energy: -18.031 tors. eta vs tors. theta energy: -39.388 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -458.716132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.716132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.922524 (E_RNA) where: Base-Base interactions energy: -310.028 where: short stacking energy: -147.000 Base-Backbone interact. energy: -0.083 local terms energy: -148.811192 where: bonds (distance) C4'-P energy: -26.948 bonds (distance) P-C4' energy: -29.371 flat angles C4'-P-C4' energy: -27.867 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -41.638 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: 4 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -380.786912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.786912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.787013 (E_RNA) where: Base-Base interactions energy: -257.967 where: short stacking energy: -120.097 Base-Backbone interact. energy: -0.404 local terms energy: -122.416244 where: bonds (distance) C4'-P energy: -25.975 bonds (distance) P-C4' energy: -28.091 flat angles C4'-P-C4' energy: -31.573 flat angles P-C4'-P energy: -11.030 tors. eta vs tors. theta energy: -25.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -362.947893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.947893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.062355 (E_RNA) where: Base-Base interactions energy: -243.294 where: short stacking energy: -104.252 Base-Backbone interact. energy: -0.313 local terms energy: -119.454811 where: bonds (distance) C4'-P energy: -27.362 bonds (distance) P-C4' energy: -21.106 flat angles C4'-P-C4' energy: -29.197 flat angles P-C4'-P energy: -12.256 tors. eta vs tors. theta energy: -29.535 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -342.773065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.773065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.841520 (E_RNA) where: Base-Base interactions energy: -230.967 where: short stacking energy: -109.132 Base-Backbone interact. energy: -0.075 local terms energy: -111.799626 where: bonds (distance) C4'-P energy: -16.486 bonds (distance) P-C4' energy: -18.720 flat angles C4'-P-C4' energy: -29.112 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -27.147 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: 3 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -280.329727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.329727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.623145 (E_RNA) where: Base-Base interactions energy: -176.405 where: short stacking energy: -73.774 Base-Backbone interact. energy: -0.329 local terms energy: -103.889322 where: bonds (distance) C4'-P energy: -17.626 bonds (distance) P-C4' energy: -28.601 flat angles C4'-P-C4' energy: -25.062 flat angles P-C4'-P energy: -14.999 tors. eta vs tors. theta energy: -17.601 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: 5 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -276.285610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.285610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.345505 (E_RNA) where: Base-Base interactions energy: -185.940 where: short stacking energy: -88.245 Base-Backbone interact. energy: -0.253 local terms energy: -90.153036 where: bonds (distance) C4'-P energy: -17.977 bonds (distance) P-C4' energy: -20.002 flat angles C4'-P-C4' energy: -22.427 flat angles P-C4'-P energy: -17.475 tors. eta vs tors. theta energy: -12.271 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: 9 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -497.125401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.125401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.137007 (E_RNA) where: Base-Base interactions energy: -340.301 where: short stacking energy: -156.466 Base-Backbone interact. energy: -0.629 local terms energy: -156.206738 where: bonds (distance) C4'-P energy: -26.776 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -33.470 flat angles P-C4'-P energy: -20.909 tors. eta vs tors. theta energy: -46.869 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: 479 Temperature: 0.950000 Total energy: -474.569049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.569049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.710500 (E_RNA) where: Base-Base interactions energy: -328.330 where: short stacking energy: -152.179 Base-Backbone interact. energy: -0.945 local terms energy: -145.435602 where: bonds (distance) C4'-P energy: -24.726 bonds (distance) P-C4' energy: -26.718 flat angles C4'-P-C4' energy: -29.367 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -42.588 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: 10 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -481.140534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.140534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.301065 (E_RNA) where: Base-Base interactions energy: -336.577 where: short stacking energy: -158.503 Base-Backbone interact. energy: -0.035 local terms energy: -144.688670 where: bonds (distance) C4'-P energy: -16.850 bonds (distance) P-C4' energy: -22.967 flat angles C4'-P-C4' energy: -33.640 flat angles P-C4'-P energy: -23.370 tors. eta vs tors. theta energy: -47.863 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -456.775386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.775386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.792750 (E_RNA) where: Base-Base interactions energy: -308.255 where: short stacking energy: -140.897 Base-Backbone interact. energy: -0.290 local terms energy: -148.247336 where: bonds (distance) C4'-P energy: -28.080 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -30.260 flat angles P-C4'-P energy: -19.113 tors. eta vs tors. theta energy: -44.248 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: 8 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -432.681071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.681071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.719180 (E_RNA) where: Base-Base interactions energy: -301.427 where: short stacking energy: -129.898 Base-Backbone interact. energy: -0.739 local terms energy: -130.552934 where: bonds (distance) C4'-P energy: -21.084 bonds (distance) P-C4' energy: -29.806 flat angles C4'-P-C4' energy: -27.990 flat angles P-C4'-P energy: -16.974 tors. eta vs tors. theta energy: -34.699 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -360.034867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.034867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.237341 (E_RNA) where: Base-Base interactions energy: -246.507 where: short stacking energy: -114.639 Base-Backbone interact. energy: -0.279 local terms energy: -113.451650 where: bonds (distance) C4'-P energy: -22.859 bonds (distance) P-C4' energy: -25.206 flat angles C4'-P-C4' energy: -29.427 flat angles P-C4'-P energy: -10.438 tors. eta vs tors. theta energy: -25.521 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: 1 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -352.447512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.447512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.475339 (E_RNA) where: Base-Base interactions energy: -229.479 where: short stacking energy: -107.192 Base-Backbone interact. energy: -0.499 local terms energy: -122.497400 where: bonds (distance) C4'-P energy: -23.549 bonds (distance) P-C4' energy: -31.318 flat angles C4'-P-C4' energy: -22.013 flat angles P-C4'-P energy: -13.433 tors. eta vs tors. theta energy: -32.184 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -338.269610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.269610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.490665 (E_RNA) where: Base-Base interactions energy: -230.011 where: short stacking energy: -101.532 Base-Backbone interact. energy: -0.236 local terms energy: -108.243260 where: bonds (distance) C4'-P energy: -19.663 bonds (distance) P-C4' energy: -21.246 flat angles C4'-P-C4' energy: -25.458 flat angles P-C4'-P energy: -16.279 tors. eta vs tors. theta energy: -25.596 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: 3 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -283.943046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.943046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.109835 (E_RNA) where: Base-Base interactions energy: -174.154 where: short stacking energy: -85.559 Base-Backbone interact. energy: -2.166 local terms energy: -107.790184 where: bonds (distance) C4'-P energy: -21.195 bonds (distance) P-C4' energy: -24.098 flat angles C4'-P-C4' energy: -29.040 flat angles P-C4'-P energy: -14.326 tors. eta vs tors. theta energy: -19.130 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -267.292534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.292534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.569463 (E_RNA) where: Base-Base interactions energy: -172.867 where: short stacking energy: -74.776 Base-Backbone interact. energy: 1.863 local terms energy: -96.565558 where: bonds (distance) C4'-P energy: -23.094 bonds (distance) P-C4' energy: -22.333 flat angles C4'-P-C4' energy: -23.758 flat angles P-C4'-P energy: -15.225 tors. eta vs tors. theta energy: -12.155 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -484.272523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.272523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.297157 (E_RNA) where: Base-Base interactions energy: -330.714 where: short stacking energy: -153.399 Base-Backbone interact. energy: -0.006 local terms energy: -153.576937 where: bonds (distance) C4'-P energy: -28.484 bonds (distance) P-C4' energy: -28.246 flat angles C4'-P-C4' energy: -26.865 flat angles P-C4'-P energy: -25.677 tors. eta vs tors. theta energy: -44.305 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -487.162921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.162921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.192458 (E_RNA) where: Base-Base interactions energy: -331.406 where: short stacking energy: -148.897 Base-Backbone interact. energy: -0.017 local terms energy: -155.769825 where: bonds (distance) C4'-P energy: -28.124 bonds (distance) P-C4' energy: -28.626 flat angles C4'-P-C4' energy: -29.850 flat angles P-C4'-P energy: -22.167 tors. eta vs tors. theta energy: -47.003 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -472.237281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.237281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.303806 (E_RNA) where: Base-Base interactions energy: -322.184 where: short stacking energy: -142.628 Base-Backbone interact. energy: 0.053 local terms energy: -150.173040 where: bonds (distance) C4'-P energy: -25.822 bonds (distance) P-C4' energy: -26.469 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -20.279 tors. eta vs tors. theta energy: -47.714 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: 10 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -478.662135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.662135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.832182 (E_RNA) where: Base-Base interactions energy: -326.177 where: short stacking energy: -151.139 Base-Backbone interact. energy: -0.483 local terms energy: -152.172421 where: bonds (distance) C4'-P energy: -23.352 bonds (distance) P-C4' energy: -27.670 flat angles C4'-P-C4' energy: -32.850 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: -44.531 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: 4 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -370.193262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.193262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.239068 (E_RNA) where: Base-Base interactions energy: -239.108 where: short stacking energy: -100.899 Base-Backbone interact. energy: -0.073 local terms energy: -131.057302 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -28.859 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: -24.757 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: 480 Temperature: 1.150000 Total energy: -401.200915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.200915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.424709 (E_RNA) where: Base-Base interactions energy: -271.406 where: short stacking energy: -127.110 Base-Backbone interact. energy: -0.295 local terms energy: -129.723670 where: bonds (distance) C4'-P energy: -27.259 bonds (distance) P-C4' energy: -18.255 flat angles C4'-P-C4' energy: -29.354 flat angles P-C4'-P energy: -19.986 tors. eta vs tors. theta energy: -34.870 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: 1 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -372.008126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.008126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.098745 (E_RNA) where: Base-Base interactions energy: -253.781 where: short stacking energy: -114.444 Base-Backbone interact. energy: -0.091 local terms energy: -118.226595 where: bonds (distance) C4'-P energy: -21.537 bonds (distance) P-C4' energy: -26.734 flat angles C4'-P-C4' energy: -27.607 flat angles P-C4'-P energy: -13.636 tors. eta vs tors. theta energy: -28.713 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: 2 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -319.387258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.387258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.402185 (E_RNA) where: Base-Base interactions energy: -208.965 where: short stacking energy: -92.452 Base-Backbone interact. energy: -0.250 local terms energy: -110.186601 where: bonds (distance) C4'-P energy: -26.700 bonds (distance) P-C4' energy: -24.244 flat angles C4'-P-C4' energy: -26.753 flat angles P-C4'-P energy: -11.681 tors. eta vs tors. theta energy: -20.810 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -288.107800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.107800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.139540 (E_RNA) where: Base-Base interactions energy: -192.134 where: short stacking energy: -93.686 Base-Backbone interact. energy: 6.328 local terms energy: -102.334161 where: bonds (distance) C4'-P energy: -19.200 bonds (distance) P-C4' energy: -15.916 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -19.691 tors. eta vs tors. theta energy: -16.156 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: 3 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -266.879088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.879088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.170255 (E_RNA) where: Base-Base interactions energy: -173.534 where: short stacking energy: -82.088 Base-Backbone interact. energy: -0.417 local terms energy: -93.218912 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -17.523 flat angles C4'-P-C4' energy: -19.624 flat angles P-C4'-P energy: -14.519 tors. eta vs tors. theta energy: -14.221 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: 9 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -492.335749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.335749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.380343 (E_RNA) where: Base-Base interactions energy: -336.714 where: short stacking energy: -163.566 Base-Backbone interact. energy: -0.238 local terms energy: -155.428511 where: bonds (distance) C4'-P energy: -31.139 bonds (distance) P-C4' energy: -20.794 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -24.668 tors. eta vs tors. theta energy: -46.806 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: 6 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -486.043400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.043400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.074623 (E_RNA) where: Base-Base interactions energy: -334.830 where: short stacking energy: -145.270 Base-Backbone interact. energy: -0.004 local terms energy: -151.240642 where: bonds (distance) C4'-P energy: -23.331 bonds (distance) P-C4' energy: -27.837 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -21.736 tors. eta vs tors. theta energy: -47.091 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: 481 Temperature: 1.000000 Total energy: -473.624122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.624122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.634489 (E_RNA) where: Base-Base interactions energy: -327.968 where: short stacking energy: -150.594 Base-Backbone interact. energy: -0.111 local terms energy: -145.555505 where: bonds (distance) C4'-P energy: -26.451 bonds (distance) P-C4' energy: -19.797 flat angles C4'-P-C4' energy: -31.270 flat angles P-C4'-P energy: -22.428 tors. eta vs tors. theta energy: -45.609 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -472.430290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.430290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.628990 (E_RNA) where: Base-Base interactions energy: -331.167 where: short stacking energy: -151.763 Base-Backbone interact. energy: 0.089 local terms energy: -141.550134 where: bonds (distance) C4'-P energy: -19.679 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -29.512 flat angles P-C4'-P energy: -20.067 tors. eta vs tors. theta energy: -45.021 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -396.556798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.556798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.629128 (E_RNA) where: Base-Base interactions energy: -257.124 where: short stacking energy: -125.150 Base-Backbone interact. energy: -0.527 local terms energy: -138.978425 where: bonds (distance) C4'-P energy: -27.660 bonds (distance) P-C4' energy: -28.167 flat angles C4'-P-C4' energy: -26.614 flat angles P-C4'-P energy: -23.978 tors. eta vs tors. theta energy: -32.561 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: 481 Temperature: 1.150000 Total energy: -395.534990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.534990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.625122 (E_RNA) where: Base-Base interactions energy: -269.222 where: short stacking energy: -118.676 Base-Backbone interact. energy: -0.127 local terms energy: -126.275975 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -25.949 flat angles C4'-P-C4' energy: -25.309 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -30.215 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -394.304490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.304490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.407016 (E_RNA) where: Base-Base interactions energy: -267.408 where: short stacking energy: -131.351 Base-Backbone interact. energy: 1.444 local terms energy: -128.442972 where: bonds (distance) C4'-P energy: -21.369 bonds (distance) P-C4' energy: -25.944 flat angles C4'-P-C4' energy: -30.773 flat angles P-C4'-P energy: -16.278 tors. eta vs tors. theta energy: -34.079 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: 5 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -317.242337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.242337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.273425 (E_RNA) where: Base-Base interactions energy: -209.246 where: short stacking energy: -89.346 Base-Backbone interact. energy: 1.895 local terms energy: -109.923075 where: bonds (distance) C4'-P energy: -24.344 bonds (distance) P-C4' energy: -24.175 flat angles C4'-P-C4' energy: -23.312 flat angles P-C4'-P energy: -14.050 tors. eta vs tors. theta energy: -24.042 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: 481 Temperature: 1.300000 Total energy: -321.453139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.453139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.637253 (E_RNA) where: Base-Base interactions energy: -217.600 where: short stacking energy: -103.189 Base-Backbone interact. energy: -0.168 local terms energy: -103.869063 where: bonds (distance) C4'-P energy: -19.705 bonds (distance) P-C4' energy: -26.794 flat angles C4'-P-C4' energy: -24.890 flat angles P-C4'-P energy: -12.022 tors. eta vs tors. theta energy: -20.459 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -271.161547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.161547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.305880 (E_RNA) where: Base-Base interactions energy: -179.324 where: short stacking energy: -81.668 Base-Backbone interact. energy: -1.388 local terms energy: -90.594574 where: bonds (distance) C4'-P energy: -16.570 bonds (distance) P-C4' energy: -25.564 flat angles C4'-P-C4' energy: -23.194 flat angles P-C4'-P energy: -9.986 tors. eta vs tors. theta energy: -15.281 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -497.177141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.177141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.228543 (E_RNA) where: Base-Base interactions energy: -336.436 where: short stacking energy: -147.464 Base-Backbone interact. energy: -0.050 local terms energy: -160.742751 where: bonds (distance) C4'-P energy: -31.138 bonds (distance) P-C4' energy: -30.362 flat angles C4'-P-C4' energy: -33.164 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -45.930 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: 482 Temperature: 0.950000 Total energy: -488.780404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.780404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.041335 (E_RNA) where: Base-Base interactions energy: -333.704 where: short stacking energy: -154.921 Base-Backbone interact. energy: 0.132 local terms energy: -155.469472 where: bonds (distance) C4'-P energy: -28.771 bonds (distance) P-C4' energy: -24.885 flat angles C4'-P-C4' energy: -32.343 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -46.335 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: 10 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -465.562511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.562511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.577336 (E_RNA) where: Base-Base interactions energy: -321.027 where: short stacking energy: -143.494 Base-Backbone interact. energy: -0.247 local terms energy: -144.303147 where: bonds (distance) C4'-P energy: -27.215 bonds (distance) P-C4' energy: -24.583 flat angles C4'-P-C4' energy: -31.188 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -40.959 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: 482 Temperature: 1.050000 Total energy: -458.727080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.727080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.751596 (E_RNA) where: Base-Base interactions energy: -313.262 where: short stacking energy: -136.834 Base-Backbone interact. energy: -0.025 local terms energy: -145.464380 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -31.073 flat angles C4'-P-C4' energy: -25.353 flat angles P-C4'-P energy: -23.956 tors. eta vs tors. theta energy: -39.204 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -399.486810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.486810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.668542 (E_RNA) where: Base-Base interactions energy: -265.515 where: short stacking energy: -119.089 Base-Backbone interact. energy: -0.299 local terms energy: -133.855437 where: bonds (distance) C4'-P energy: -28.106 bonds (distance) P-C4' energy: -29.425 flat angles C4'-P-C4' energy: -22.344 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -32.634 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -431.763730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.763730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.897721 (E_RNA) where: Base-Base interactions energy: -289.495 where: short stacking energy: -133.535 Base-Backbone interact. energy: -0.773 local terms energy: -141.628990 where: bonds (distance) C4'-P energy: -27.600 bonds (distance) P-C4' energy: -29.943 flat angles C4'-P-C4' energy: -26.633 flat angles P-C4'-P energy: -16.049 tors. eta vs tors. theta energy: -41.403 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: 8 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -405.011631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.011631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.089581 (E_RNA) where: Base-Base interactions energy: -274.828 where: short stacking energy: -119.700 Base-Backbone interact. energy: -0.506 local terms energy: -129.755614 where: bonds (distance) C4'-P energy: -27.118 bonds (distance) P-C4' energy: -27.391 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -12.213 tors. eta vs tors. theta energy: -33.759 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -302.257685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.257685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.501668 (E_RNA) where: Base-Base interactions energy: -205.770 where: short stacking energy: -96.904 Base-Backbone interact. energy: -1.235 local terms energy: -95.496848 where: bonds (distance) C4'-P energy: -22.237 bonds (distance) P-C4' energy: -19.176 flat angles C4'-P-C4' energy: -23.961 flat angles P-C4'-P energy: -11.799 tors. eta vs tors. theta energy: -18.324 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: 482 Temperature: 1.300000 Total energy: -306.395719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.395719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.410046 (E_RNA) where: Base-Base interactions energy: -204.520 where: short stacking energy: -82.680 Base-Backbone interact. energy: -0.156 local terms energy: -101.734071 where: bonds (distance) C4'-P energy: -13.120 bonds (distance) P-C4' energy: -27.817 flat angles C4'-P-C4' energy: -20.990 flat angles P-C4'-P energy: -16.204 tors. eta vs tors. theta energy: -23.603 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -278.210981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.210981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.224084 (E_RNA) where: Base-Base interactions energy: -177.658 where: short stacking energy: -77.017 Base-Backbone interact. energy: -1.744 local terms energy: -98.821973 where: bonds (distance) C4'-P energy: -23.637 bonds (distance) P-C4' energy: -22.003 flat angles C4'-P-C4' energy: -22.567 flat angles P-C4'-P energy: -16.108 tors. eta vs tors. theta energy: -14.507 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -495.938544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.938544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.938544 (E_RNA) where: Base-Base interactions energy: -340.431 where: short stacking energy: -154.825 Base-Backbone interact. energy: -0.063 local terms energy: -155.444193 where: bonds (distance) C4'-P energy: -28.506 bonds (distance) P-C4' energy: -31.132 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -19.141 tors. eta vs tors. theta energy: -44.866 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -480.119937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.119937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.137973 (E_RNA) where: Base-Base interactions energy: -332.376 where: short stacking energy: -149.983 Base-Backbone interact. energy: 0.116 local terms energy: -147.877463 where: bonds (distance) C4'-P energy: -22.089 bonds (distance) P-C4' energy: -31.095 flat angles C4'-P-C4' energy: -33.677 flat angles P-C4'-P energy: -19.381 tors. eta vs tors. theta energy: -41.636 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: 10 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -483.415639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.415639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.475931 (E_RNA) where: Base-Base interactions energy: -322.683 where: short stacking energy: -148.629 Base-Backbone interact. energy: -0.124 local terms energy: -160.668906 where: bonds (distance) C4'-P energy: -28.526 bonds (distance) P-C4' energy: -29.413 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -49.520 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -450.701964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.701964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.866046 (E_RNA) where: Base-Base interactions energy: -305.689 where: short stacking energy: -140.185 Base-Backbone interact. energy: -0.103 local terms energy: -145.074323 where: bonds (distance) C4'-P energy: -19.833 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -31.767 flat angles P-C4'-P energy: -25.394 tors. eta vs tors. theta energy: -41.364 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: 1 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -411.924489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.924489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.022945 (E_RNA) where: Base-Base interactions energy: -283.031 where: short stacking energy: -124.459 Base-Backbone interact. energy: -0.643 local terms energy: -128.348542 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -14.695 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -16.729 tors. eta vs tors. theta energy: -37.726 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: 483 Temperature: 1.150000 Total energy: -412.900973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.900973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.150260 (E_RNA) where: Base-Base interactions energy: -277.804 where: short stacking energy: -125.812 Base-Backbone interact. energy: -0.221 local terms energy: -135.124790 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -22.909 flat angles C4'-P-C4' energy: -27.970 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -36.203 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -418.484428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.484428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.525731 (E_RNA) where: Base-Base interactions energy: -289.857 where: short stacking energy: -129.393 Base-Backbone interact. energy: -0.075 local terms energy: -128.594131 where: bonds (distance) C4'-P energy: -24.908 bonds (distance) P-C4' energy: -21.343 flat angles C4'-P-C4' energy: -25.099 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -36.325 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: 2 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -321.139731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.139731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.394405 (E_RNA) where: Base-Base interactions energy: -213.394 where: short stacking energy: -103.806 Base-Backbone interact. energy: 0.552 local terms energy: -108.551853 where: bonds (distance) C4'-P energy: -21.580 bonds (distance) P-C4' energy: -25.386 flat angles C4'-P-C4' energy: -24.696 flat angles P-C4'-P energy: -14.676 tors. eta vs tors. theta energy: -22.214 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: 5 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -304.782203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.782203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.145320 (E_RNA) where: Base-Base interactions energy: -202.006 where: short stacking energy: -92.030 Base-Backbone interact. energy: -0.401 local terms energy: -102.738495 where: bonds (distance) C4'-P energy: -20.127 bonds (distance) P-C4' energy: -18.483 flat angles C4'-P-C4' energy: -23.115 flat angles P-C4'-P energy: -18.585 tors. eta vs tors. theta energy: -22.429 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: 3 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -279.477986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.477986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.036715 (E_RNA) where: Base-Base interactions energy: -182.237 where: short stacking energy: -78.858 Base-Backbone interact. energy: -0.624 local terms energy: -97.175844 where: bonds (distance) C4'-P energy: -22.316 bonds (distance) P-C4' energy: -25.135 flat angles C4'-P-C4' energy: -25.278 flat angles P-C4'-P energy: -12.758 tors. eta vs tors. theta energy: -11.688 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -488.547410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.547410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.562691 (E_RNA) where: Base-Base interactions energy: -344.481 where: short stacking energy: -153.007 Base-Backbone interact. energy: -0.002 local terms energy: -144.079745 where: bonds (distance) C4'-P energy: -23.219 bonds (distance) P-C4' energy: -24.680 flat angles C4'-P-C4' energy: -31.836 flat angles P-C4'-P energy: -18.180 tors. eta vs tors. theta energy: -46.165 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -473.851243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.851243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.959010 (E_RNA) where: Base-Base interactions energy: -328.742 where: short stacking energy: -151.054 Base-Backbone interact. energy: -0.341 local terms energy: -144.875930 where: bonds (distance) C4'-P energy: -22.969 bonds (distance) P-C4' energy: -27.226 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -18.449 tors. eta vs tors. theta energy: -45.734 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -472.802942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.802942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.903813 (E_RNA) where: Base-Base interactions energy: -322.578 where: short stacking energy: -153.139 Base-Backbone interact. energy: -0.658 local terms energy: -149.667334 where: bonds (distance) C4'-P energy: -29.658 bonds (distance) P-C4' energy: -25.629 flat angles C4'-P-C4' energy: -29.539 flat angles P-C4'-P energy: -24.817 tors. eta vs tors. theta energy: -40.025 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: 484 Temperature: 1.050000 Total energy: -467.870742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.870742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.067585 (E_RNA) where: Base-Base interactions energy: -317.758 where: short stacking energy: -147.657 Base-Backbone interact. energy: -0.740 local terms energy: -149.569279 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -24.424 flat angles C4'-P-C4' energy: -33.651 flat angles P-C4'-P energy: -24.081 tors. eta vs tors. theta energy: -42.935 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: 8 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -423.474666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.474666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.536815 (E_RNA) where: Base-Base interactions energy: -288.886 where: short stacking energy: -135.109 Base-Backbone interact. energy: -0.190 local terms energy: -134.461081 where: bonds (distance) C4'-P energy: -27.640 bonds (distance) P-C4' energy: -22.080 flat angles C4'-P-C4' energy: -28.932 flat angles P-C4'-P energy: -20.545 tors. eta vs tors. theta energy: -35.264 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -411.905699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.905699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.025629 (E_RNA) where: Base-Base interactions energy: -284.522 where: short stacking energy: -140.700 Base-Backbone interact. energy: -0.094 local terms energy: -127.409914 where: bonds (distance) C4'-P energy: -15.384 bonds (distance) P-C4' energy: -18.951 flat angles C4'-P-C4' energy: -31.041 flat angles P-C4'-P energy: -19.703 tors. eta vs tors. theta energy: -42.330 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: 484 Temperature: 1.200000 Total energy: -390.011219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.011219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.110343 (E_RNA) where: Base-Base interactions energy: -267.930 where: short stacking energy: -127.664 Base-Backbone interact. energy: -0.259 local terms energy: -121.921320 where: bonds (distance) C4'-P energy: -23.446 bonds (distance) P-C4' energy: -21.309 flat angles C4'-P-C4' energy: -24.253 flat angles P-C4'-P energy: -18.111 tors. eta vs tors. theta energy: -34.802 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -339.475455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.475455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.639855 (E_RNA) where: Base-Base interactions energy: -226.033 where: short stacking energy: -108.044 Base-Backbone interact. energy: -0.217 local terms energy: -113.389155 where: bonds (distance) C4'-P energy: -24.713 bonds (distance) P-C4' energy: -27.056 flat angles C4'-P-C4' energy: -23.146 flat angles P-C4'-P energy: -14.144 tors. eta vs tors. theta energy: -24.329 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -323.917440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.917440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.998856 (E_RNA) where: Base-Base interactions energy: -220.567 where: short stacking energy: -94.546 Base-Backbone interact. energy: -0.317 local terms energy: -103.114938 where: bonds (distance) C4'-P energy: -24.059 bonds (distance) P-C4' energy: -20.691 flat angles C4'-P-C4' energy: -23.916 flat angles P-C4'-P energy: -11.813 tors. eta vs tors. theta energy: -22.636 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: 3 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -296.045529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.045529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.169506 (E_RNA) where: Base-Base interactions energy: -184.090 where: short stacking energy: -89.391 Base-Backbone interact. energy: -1.607 local terms energy: -110.472536 where: bonds (distance) C4'-P energy: -28.639 bonds (distance) P-C4' energy: -29.467 flat angles C4'-P-C4' energy: -20.453 flat angles P-C4'-P energy: -10.568 tors. eta vs tors. theta energy: -21.345 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -490.367955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.367955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.476353 (E_RNA) where: Base-Base interactions energy: -330.835 where: short stacking energy: -154.885 Base-Backbone interact. energy: -0.341 local terms energy: -159.300697 where: bonds (distance) C4'-P energy: -27.326 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -24.802 tors. eta vs tors. theta energy: -46.237 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: 9 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -472.590420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.590420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.743422 (E_RNA) where: Base-Base interactions energy: -327.902 where: short stacking energy: -151.622 Base-Backbone interact. energy: -0.486 local terms energy: -144.355236 where: bonds (distance) C4'-P energy: -23.604 bonds (distance) P-C4' energy: -25.291 flat angles C4'-P-C4' energy: -26.736 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -45.101 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: 10 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -481.877788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.877788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.954775 (E_RNA) where: Base-Base interactions energy: -339.778 where: short stacking energy: -155.853 Base-Backbone interact. energy: -0.005 local terms energy: -142.171621 where: bonds (distance) C4'-P energy: -21.981 bonds (distance) P-C4' energy: -25.454 flat angles C4'-P-C4' energy: -32.202 flat angles P-C4'-P energy: -17.900 tors. eta vs tors. theta energy: -44.634 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -462.520465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.520465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.652684 (E_RNA) where: Base-Base interactions energy: -322.001 where: short stacking energy: -155.191 Base-Backbone interact. energy: -0.014 local terms energy: -140.638325 where: bonds (distance) C4'-P energy: -25.735 bonds (distance) P-C4' energy: -25.696 flat angles C4'-P-C4' energy: -26.173 flat angles P-C4'-P energy: -18.893 tors. eta vs tors. theta energy: -44.141 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -429.878104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.878104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.888754 (E_RNA) where: Base-Base interactions energy: -290.998 where: short stacking energy: -139.455 Base-Backbone interact. energy: -0.285 local terms energy: -138.606210 where: bonds (distance) C4'-P energy: -17.497 bonds (distance) P-C4' energy: -29.766 flat angles C4'-P-C4' energy: -32.211 flat angles P-C4'-P energy: -18.344 tors. eta vs tors. theta energy: -40.789 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -398.713754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.713754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.718839 (E_RNA) where: Base-Base interactions energy: -263.577 where: short stacking energy: -117.593 Base-Backbone interact. energy: -0.201 local terms energy: -134.940407 where: bonds (distance) C4'-P energy: -27.971 bonds (distance) P-C4' energy: -27.156 flat angles C4'-P-C4' energy: -29.436 flat angles P-C4'-P energy: -17.472 tors. eta vs tors. theta energy: -32.905 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: 1 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -403.895747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.895747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.947972 (E_RNA) where: Base-Base interactions energy: -274.068 where: short stacking energy: -127.453 Base-Backbone interact. energy: -0.964 local terms energy: -128.916650 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -29.044 flat angles C4'-P-C4' energy: -24.287 flat angles P-C4'-P energy: -16.980 tors. eta vs tors. theta energy: -35.827 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -331.446248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.446248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.474272 (E_RNA) where: Base-Base interactions energy: -222.802 where: short stacking energy: -93.410 Base-Backbone interact. energy: -0.234 local terms energy: -108.438804 where: bonds (distance) C4'-P energy: -25.410 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -28.496 flat angles P-C4'-P energy: -13.928 tors. eta vs tors. theta energy: -16.315 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -343.863214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.863214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.906132 (E_RNA) where: Base-Base interactions energy: -220.996 where: short stacking energy: -94.088 Base-Backbone interact. energy: -0.721 local terms energy: -122.189409 where: bonds (distance) C4'-P energy: -25.087 bonds (distance) P-C4' energy: -26.100 flat angles C4'-P-C4' energy: -24.829 flat angles P-C4'-P energy: -19.093 tors. eta vs tors. theta energy: -27.080 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -283.731096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.731096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.874098 (E_RNA) where: Base-Base interactions energy: -182.657 where: short stacking energy: -80.868 Base-Backbone interact. energy: -0.410 local terms energy: -100.807598 where: bonds (distance) C4'-P energy: -18.400 bonds (distance) P-C4' energy: -23.471 flat angles C4'-P-C4' energy: -27.016 flat angles P-C4'-P energy: -16.807 tors. eta vs tors. theta energy: -15.113 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -480.696999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.696999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.920100 (E_RNA) where: Base-Base interactions energy: -324.989 where: short stacking energy: -153.015 Base-Backbone interact. energy: -0.380 local terms energy: -155.550990 where: bonds (distance) C4'-P energy: -26.635 bonds (distance) P-C4' energy: -28.938 flat angles C4'-P-C4' energy: -32.984 flat angles P-C4'-P energy: -21.624 tors. eta vs tors. theta energy: -45.370 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: 6 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -475.320021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.320021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.332849 (E_RNA) where: Base-Base interactions energy: -324.724 where: short stacking energy: -142.475 Base-Backbone interact. energy: -0.067 local terms energy: -150.542146 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -28.435 flat angles C4'-P-C4' energy: -29.934 flat angles P-C4'-P energy: -23.411 tors. eta vs tors. theta energy: -40.614 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: 486 Temperature: 1.000000 Total energy: -475.815676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.815676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.856963 (E_RNA) where: Base-Base interactions energy: -325.323 where: short stacking energy: -147.643 Base-Backbone interact. energy: -0.057 local terms energy: -150.477630 where: bonds (distance) C4'-P energy: -23.058 bonds (distance) P-C4' energy: -28.983 flat angles C4'-P-C4' energy: -32.225 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -43.865 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -437.489729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.489729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.550687 (E_RNA) where: Base-Base interactions energy: -293.048 where: short stacking energy: -140.888 Base-Backbone interact. energy: 0.390 local terms energy: -144.892563 where: bonds (distance) C4'-P energy: -32.113 bonds (distance) P-C4' energy: -23.593 flat angles C4'-P-C4' energy: -30.147 flat angles P-C4'-P energy: -16.688 tors. eta vs tors. theta energy: -42.352 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -448.279834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.279834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.321869 (E_RNA) where: Base-Base interactions energy: -308.493 where: short stacking energy: -144.603 Base-Backbone interact. energy: -0.007 local terms energy: -139.820969 where: bonds (distance) C4'-P energy: -21.418 bonds (distance) P-C4' energy: -28.275 flat angles C4'-P-C4' energy: -29.321 flat angles P-C4'-P energy: -18.653 tors. eta vs tors. theta energy: -42.154 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -406.934119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.934119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.978362 (E_RNA) where: Base-Base interactions energy: -274.738 where: short stacking energy: -131.423 Base-Backbone interact. energy: 3.687 local terms energy: -135.927273 where: bonds (distance) C4'-P energy: -21.936 bonds (distance) P-C4' energy: -28.430 flat angles C4'-P-C4' energy: -32.409 flat angles P-C4'-P energy: -14.529 tors. eta vs tors. theta energy: -38.623 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: 7, replica: 1 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -393.009815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.009815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.030588 (E_RNA) where: Base-Base interactions energy: -264.825 where: short stacking energy: -117.205 Base-Backbone interact. energy: -0.438 local terms energy: -127.767056 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -26.828 flat angles C4'-P-C4' energy: -27.275 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -30.914 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: 486 Temperature: 1.250000 Total energy: -333.543636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.543636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.821781 (E_RNA) where: Base-Base interactions energy: -226.847 where: short stacking energy: -107.453 Base-Backbone interact. energy: -0.320 local terms energy: -106.655380 where: bonds (distance) C4'-P energy: -26.162 bonds (distance) P-C4' energy: -14.615 flat angles C4'-P-C4' energy: -23.633 flat angles P-C4'-P energy: -14.139 tors. eta vs tors. theta energy: -28.106 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -276.946584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.946584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.062896 (E_RNA) where: Base-Base interactions energy: -179.106 where: short stacking energy: -82.081 Base-Backbone interact. energy: -0.763 local terms energy: -97.194110 where: bonds (distance) C4'-P energy: -24.712 bonds (distance) P-C4' energy: -20.124 flat angles C4'-P-C4' energy: -24.159 flat angles P-C4'-P energy: -16.619 tors. eta vs tors. theta energy: -11.580 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -320.724480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.724480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.772758 (E_RNA) where: Base-Base interactions energy: -211.488 where: short stacking energy: -95.722 Base-Backbone interact. energy: -0.734 local terms energy: -108.550896 where: bonds (distance) C4'-P energy: -18.410 bonds (distance) P-C4' energy: -21.413 flat angles C4'-P-C4' energy: -26.285 flat angles P-C4'-P energy: -15.757 tors. eta vs tors. theta energy: -26.685 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -495.849330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.849330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.882035 (E_RNA) where: Base-Base interactions energy: -338.224 where: short stacking energy: -150.070 Base-Backbone interact. energy: -0.002 local terms energy: -157.656809 where: bonds (distance) C4'-P energy: -23.840 bonds (distance) P-C4' energy: -31.117 flat angles C4'-P-C4' energy: -33.441 flat angles P-C4'-P energy: -19.310 tors. eta vs tors. theta energy: -49.949 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: 487 Temperature: 0.950000 Total energy: -476.316944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.316944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.316944 (E_RNA) where: Base-Base interactions energy: -327.888 where: short stacking energy: -148.582 Base-Backbone interact. energy: -0.378 local terms energy: -148.050635 where: bonds (distance) C4'-P energy: -25.152 bonds (distance) P-C4' energy: -29.894 flat angles C4'-P-C4' energy: -30.317 flat angles P-C4'-P energy: -19.826 tors. eta vs tors. theta energy: -42.862 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -473.904917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.904917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.919599 (E_RNA) where: Base-Base interactions energy: -335.266 where: short stacking energy: -148.293 Base-Backbone interact. energy: -0.038 local terms energy: -138.614806 where: bonds (distance) C4'-P energy: -18.695 bonds (distance) P-C4' energy: -29.478 flat angles C4'-P-C4' energy: -29.689 flat angles P-C4'-P energy: -16.462 tors. eta vs tors. theta energy: -44.291 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: 487 Temperature: 1.050000 Total energy: -460.067303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.067303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.152616 (E_RNA) where: Base-Base interactions energy: -322.559 where: short stacking energy: -149.717 Base-Backbone interact. energy: -0.237 local terms energy: -137.356108 where: bonds (distance) C4'-P energy: -24.775 bonds (distance) P-C4' energy: -21.353 flat angles C4'-P-C4' energy: -26.571 flat angles P-C4'-P energy: -21.985 tors. eta vs tors. theta energy: -42.672 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -461.726046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.726046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.971798 (E_RNA) where: Base-Base interactions energy: -313.387 where: short stacking energy: -146.827 Base-Backbone interact. energy: -0.007 local terms energy: -148.577434 where: bonds (distance) C4'-P energy: -28.240 bonds (distance) P-C4' energy: -23.197 flat angles C4'-P-C4' energy: -32.484 flat angles P-C4'-P energy: -18.648 tors. eta vs tors. theta energy: -46.009 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: 6, replica: 1 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -403.164406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.164406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.304950 (E_RNA) where: Base-Base interactions energy: -273.331 where: short stacking energy: -132.013 Base-Backbone interact. energy: -0.039 local terms energy: -129.935301 where: bonds (distance) C4'-P energy: -20.723 bonds (distance) P-C4' energy: -26.134 flat angles C4'-P-C4' energy: -27.068 flat angles P-C4'-P energy: -19.843 tors. eta vs tors. theta energy: -36.168 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: 487 Temperature: 1.200000 Total energy: -398.342932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.342932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.371388 (E_RNA) where: Base-Base interactions energy: -269.511 where: short stacking energy: -130.022 Base-Backbone interact. energy: 1.366 local terms energy: -130.226286 where: bonds (distance) C4'-P energy: -22.631 bonds (distance) P-C4' energy: -21.983 flat angles C4'-P-C4' energy: -29.090 flat angles P-C4'-P energy: -17.849 tors. eta vs tors. theta energy: -38.673 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: 487 Temperature: 1.250000 Total energy: -345.592418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.592418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.593830 (E_RNA) where: Base-Base interactions energy: -236.999 where: short stacking energy: -94.419 Base-Backbone interact. energy: 0.346 local terms energy: -108.940950 where: bonds (distance) C4'-P energy: -16.401 bonds (distance) P-C4' energy: -30.362 flat angles C4'-P-C4' energy: -24.536 flat angles P-C4'-P energy: -14.497 tors. eta vs tors. theta energy: -23.146 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -327.390752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.390752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.406902 (E_RNA) where: Base-Base interactions energy: -214.051 where: short stacking energy: -102.119 Base-Backbone interact. energy: -0.267 local terms energy: -113.088508 where: bonds (distance) C4'-P energy: -19.969 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -23.690 flat angles P-C4'-P energy: -17.610 tors. eta vs tors. theta energy: -25.975 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: 10, replica: 2 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -331.932526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.932526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.001894 (E_RNA) where: Base-Base interactions energy: -222.635 where: short stacking energy: -93.923 Base-Backbone interact. energy: -0.844 local terms energy: -108.523726 where: bonds (distance) C4'-P energy: -21.922 bonds (distance) P-C4' energy: -23.758 flat angles C4'-P-C4' energy: -25.387 flat angles P-C4'-P energy: -13.817 tors. eta vs tors. theta energy: -23.640 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -493.855523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.855523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.955207 (E_RNA) where: Base-Base interactions energy: -340.694 where: short stacking energy: -152.222 Base-Backbone interact. energy: -0.755 local terms energy: -152.506229 where: bonds (distance) C4'-P energy: -21.318 bonds (distance) P-C4' energy: -29.551 flat angles C4'-P-C4' energy: -31.290 flat angles P-C4'-P energy: -24.100 tors. eta vs tors. theta energy: -46.247 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -486.707609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.707609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.233544 (E_RNA) where: Base-Base interactions energy: -325.856 where: short stacking energy: -156.412 Base-Backbone interact. energy: -0.310 local terms energy: -161.067795 where: bonds (distance) C4'-P energy: -27.304 bonds (distance) P-C4' energy: -28.483 flat angles C4'-P-C4' energy: -33.493 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: -47.649 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: 3, replica: 10 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -479.249081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.249081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.262055 (E_RNA) where: Base-Base interactions energy: -329.342 where: short stacking energy: -153.337 Base-Backbone interact. energy: -0.032 local terms energy: -149.887801 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -31.020 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -20.474 tors. eta vs tors. theta energy: -43.656 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: 488 Temperature: 1.050000 Total energy: -456.025306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.025306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.206118 (E_RNA) where: Base-Base interactions energy: -312.064 where: short stacking energy: -145.523 Base-Backbone interact. energy: -0.020 local terms energy: -144.122225 where: bonds (distance) C4'-P energy: -17.053 bonds (distance) P-C4' energy: -29.717 flat angles C4'-P-C4' energy: -30.151 flat angles P-C4'-P energy: -22.279 tors. eta vs tors. theta energy: -44.922 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -424.748102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.748102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.939877 (E_RNA) where: Base-Base interactions energy: -281.076 where: short stacking energy: -121.527 Base-Backbone interact. energy: -0.641 local terms energy: -143.223120 where: bonds (distance) C4'-P energy: -28.199 bonds (distance) P-C4' energy: -25.501 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -38.364 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: 1 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -382.458087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.458087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.527016 (E_RNA) where: Base-Base interactions energy: -265.028 where: short stacking energy: -114.510 Base-Backbone interact. energy: 0.063 local terms energy: -117.561521 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -26.864 flat angles C4'-P-C4' energy: -26.293 flat angles P-C4'-P energy: -10.109 tors. eta vs tors. theta energy: -29.895 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: 488 Temperature: 1.200000 Total energy: -337.843960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.843960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.092581 (E_RNA) where: Base-Base interactions energy: -227.335 where: short stacking energy: -109.443 Base-Backbone interact. energy: -0.157 local terms energy: -110.601042 where: bonds (distance) C4'-P energy: -25.116 bonds (distance) P-C4' energy: -17.806 flat angles C4'-P-C4' energy: -20.183 flat angles P-C4'-P energy: -20.821 tors. eta vs tors. theta energy: -26.675 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: 8, replica: 5 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -347.190219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.190219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.273652 (E_RNA) where: Base-Base interactions energy: -237.119 where: short stacking energy: -101.250 Base-Backbone interact. energy: 0.363 local terms energy: -110.517981 where: bonds (distance) C4'-P energy: -28.877 bonds (distance) P-C4' energy: -21.226 flat angles C4'-P-C4' energy: -24.416 flat angles P-C4'-P energy: -12.386 tors. eta vs tors. theta energy: -23.612 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -322.231422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.231422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.368339 (E_RNA) where: Base-Base interactions energy: -211.190 where: short stacking energy: -98.683 Base-Backbone interact. energy: -0.173 local terms energy: -111.005270 where: bonds (distance) C4'-P energy: -23.562 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -22.685 flat angles P-C4'-P energy: -21.662 tors. eta vs tors. theta energy: -18.764 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -293.454072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.454072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.793457 (E_RNA) where: Base-Base interactions energy: -193.819 where: short stacking energy: -88.150 Base-Backbone interact. energy: -0.366 local terms energy: -99.608511 where: bonds (distance) C4'-P energy: -16.766 bonds (distance) P-C4' energy: -29.189 flat angles C4'-P-C4' energy: -21.839 flat angles P-C4'-P energy: -18.860 tors. eta vs tors. theta energy: -12.954 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: 1, replica: 6 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -490.855742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.855742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.868934 (E_RNA) where: Base-Base interactions energy: -333.416 where: short stacking energy: -153.243 Base-Backbone interact. energy: -0.017 local terms energy: -157.435487 where: bonds (distance) C4'-P energy: -32.398 bonds (distance) P-C4' energy: -25.690 flat angles C4'-P-C4' energy: -31.216 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -47.030 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: 489 Temperature: 0.950000 Total energy: -485.945815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.945815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.980620 (E_RNA) where: Base-Base interactions energy: -343.518 where: short stacking energy: -153.780 Base-Backbone interact. energy: -0.262 local terms energy: -142.199835 where: bonds (distance) C4'-P energy: -22.622 bonds (distance) P-C4' energy: -25.573 flat angles C4'-P-C4' energy: -26.705 flat angles P-C4'-P energy: -22.207 tors. eta vs tors. theta energy: -45.093 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: 9 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -471.674963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.674963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.838434 (E_RNA) where: Base-Base interactions energy: -321.283 where: short stacking energy: -148.917 Base-Backbone interact. energy: -0.036 local terms energy: -150.518975 where: bonds (distance) C4'-P energy: -25.886 bonds (distance) P-C4' energy: -27.337 flat angles C4'-P-C4' energy: -28.503 flat angles P-C4'-P energy: -25.410 tors. eta vs tors. theta energy: -43.383 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: 7 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -462.546718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.546718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.550058 (E_RNA) where: Base-Base interactions energy: -311.384 where: short stacking energy: -143.828 Base-Backbone interact. energy: -0.094 local terms energy: -151.072290 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -32.324 flat angles C4'-P-C4' energy: -29.731 flat angles P-C4'-P energy: -19.978 tors. eta vs tors. theta energy: -43.807 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -419.178571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.178571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.331048 (E_RNA) where: Base-Base interactions energy: -274.998 where: short stacking energy: -133.533 Base-Backbone interact. energy: -0.088 local terms energy: -144.244961 where: bonds (distance) C4'-P energy: -27.251 bonds (distance) P-C4' energy: -25.839 flat angles C4'-P-C4' energy: -30.465 flat angles P-C4'-P energy: -20.236 tors. eta vs tors. theta energy: -40.454 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: 6, replica: 1 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -372.703366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.703366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.716966 (E_RNA) where: Base-Base interactions energy: -253.106 where: short stacking energy: -110.002 Base-Backbone interact. energy: -1.045 local terms energy: -118.565814 where: bonds (distance) C4'-P energy: -29.913 bonds (distance) P-C4' energy: -18.073 flat angles C4'-P-C4' energy: -23.483 flat angles P-C4'-P energy: -19.100 tors. eta vs tors. theta energy: -27.997 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: 489 Temperature: 1.200000 Total energy: -383.253418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.253418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.324034 (E_RNA) where: Base-Base interactions energy: -260.430 where: short stacking energy: -112.624 Base-Backbone interact. energy: 0.097 local terms energy: -122.990845 where: bonds (distance) C4'-P energy: -24.796 bonds (distance) P-C4' energy: -22.606 flat angles C4'-P-C4' energy: -27.609 flat angles P-C4'-P energy: -15.755 tors. eta vs tors. theta energy: -32.224 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: 2 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -340.999928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.999928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.602096 (E_RNA) where: Base-Base interactions energy: -228.985 where: short stacking energy: -101.435 Base-Backbone interact. energy: -1.240 local terms energy: -111.376575 where: bonds (distance) C4'-P energy: -17.027 bonds (distance) P-C4' energy: -24.566 flat angles C4'-P-C4' energy: -29.008 flat angles P-C4'-P energy: -15.364 tors. eta vs tors. theta energy: -25.412 Dist. restrs. and SS energy: 0.602 (S_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: 489 Temperature: 1.300000 Total energy: -339.497737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.497737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.534146 (E_RNA) where: Base-Base interactions energy: -238.424 where: short stacking energy: -107.311 Base-Backbone interact. energy: -0.869 local terms energy: -100.241018 where: bonds (distance) C4'-P energy: -14.858 bonds (distance) P-C4' energy: -19.246 flat angles C4'-P-C4' energy: -24.327 flat angles P-C4'-P energy: -18.750 tors. eta vs tors. theta energy: -23.060 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -292.226251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.226251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.365486 (E_RNA) where: Base-Base interactions energy: -177.550 where: short stacking energy: -78.312 Base-Backbone interact. energy: -0.370 local terms energy: -114.445700 where: bonds (distance) C4'-P energy: -28.037 bonds (distance) P-C4' energy: -26.288 flat angles C4'-P-C4' energy: -23.930 flat angles P-C4'-P energy: -16.671 tors. eta vs tors. theta energy: -19.519 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: 6 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -487.601090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.601090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.620118 (E_RNA) where: Base-Base interactions energy: -345.410 where: short stacking energy: -153.488 Base-Backbone interact. energy: -0.222 local terms energy: -141.987997 where: bonds (distance) C4'-P energy: -23.240 bonds (distance) P-C4' energy: -29.261 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -17.000 tors. eta vs tors. theta energy: -41.932 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -485.753711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.753711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.800466 (E_RNA) where: Base-Base interactions energy: -332.122 where: short stacking energy: -146.454 Base-Backbone interact. energy: -0.126 local terms energy: -153.551964 where: bonds (distance) C4'-P energy: -26.374 bonds (distance) P-C4' energy: -28.922 flat angles C4'-P-C4' energy: -32.922 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -43.232 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -482.546931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.546931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.584624 (E_RNA) where: Base-Base interactions energy: -331.565 where: short stacking energy: -155.440 Base-Backbone interact. energy: -0.002 local terms energy: -151.018020 where: bonds (distance) C4'-P energy: -27.795 bonds (distance) P-C4' energy: -28.437 flat angles C4'-P-C4' energy: -29.424 flat angles P-C4'-P energy: -20.327 tors. eta vs tors. theta energy: -45.035 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: 7 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -448.191143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.191143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.267943 (E_RNA) where: Base-Base interactions energy: -304.972 where: short stacking energy: -133.287 Base-Backbone interact. energy: -0.257 local terms energy: -143.039847 where: bonds (distance) C4'-P energy: -20.076 bonds (distance) P-C4' energy: -27.221 flat angles C4'-P-C4' energy: -31.220 flat angles P-C4'-P energy: -25.072 tors. eta vs tors. theta energy: -39.450 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -412.130010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.130010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.175819 (E_RNA) where: Base-Base interactions energy: -281.592 where: short stacking energy: -128.336 Base-Backbone interact. energy: -0.351 local terms energy: -130.232102 where: bonds (distance) C4'-P energy: -22.324 bonds (distance) P-C4' energy: -20.889 flat angles C4'-P-C4' energy: -32.444 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -33.542 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -396.648267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.648267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.753056 (E_RNA) where: Base-Base interactions energy: -269.868 where: short stacking energy: -115.473 Base-Backbone interact. energy: -0.049 local terms energy: -126.835901 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -26.352 flat angles C4'-P-C4' energy: -28.781 flat angles P-C4'-P energy: -19.636 tors. eta vs tors. theta energy: -29.973 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: 8 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -409.117795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.117795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.151059 (E_RNA) where: Base-Base interactions energy: -287.548 where: short stacking energy: -126.460 Base-Backbone interact. energy: -1.098 local terms energy: -120.504770 where: bonds (distance) C4'-P energy: -21.194 bonds (distance) P-C4' energy: -26.366 flat angles C4'-P-C4' energy: -24.250 flat angles P-C4'-P energy: -16.359 tors. eta vs tors. theta energy: -32.336 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: 2 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -347.785660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.785660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.812180 (E_RNA) where: Base-Base interactions energy: -221.983 where: short stacking energy: -107.111 Base-Backbone interact. energy: -1.462 local terms energy: -124.367004 where: bonds (distance) C4'-P energy: -22.547 bonds (distance) P-C4' energy: -27.930 flat angles C4'-P-C4' energy: -27.834 flat angles P-C4'-P energy: -17.777 tors. eta vs tors. theta energy: -28.278 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -322.494136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.494136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.560263 (E_RNA) where: Base-Base interactions energy: -218.949 where: short stacking energy: -97.808 Base-Backbone interact. energy: -0.252 local terms energy: -103.359627 where: bonds (distance) C4'-P energy: -21.463 bonds (distance) P-C4' energy: -18.368 flat angles C4'-P-C4' energy: -24.303 flat angles P-C4'-P energy: -16.878 tors. eta vs tors. theta energy: -22.348 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: 490 Temperature: 1.350000 Total energy: -305.210972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.210972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.210972 (E_RNA) where: Base-Base interactions energy: -199.403 where: short stacking energy: -82.108 Base-Backbone interact. energy: 1.124 local terms energy: -106.931802 where: bonds (distance) C4'-P energy: -24.022 bonds (distance) P-C4' energy: -26.376 flat angles C4'-P-C4' energy: -20.907 flat angles P-C4'-P energy: -19.188 tors. eta vs tors. theta energy: -16.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -490.459316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.459316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.459316 (E_RNA) where: Base-Base interactions energy: -336.690 where: short stacking energy: -155.985 Base-Backbone interact. energy: -1.139 local terms energy: -152.630319 where: bonds (distance) C4'-P energy: -27.757 bonds (distance) P-C4' energy: -29.710 flat angles C4'-P-C4' energy: -27.635 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -46.766 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -483.906761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.906761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.913191 (E_RNA) where: Base-Base interactions energy: -337.383 where: short stacking energy: -149.063 Base-Backbone interact. energy: -0.064 local terms energy: -146.465341 where: bonds (distance) C4'-P energy: -23.476 bonds (distance) P-C4' energy: -26.137 flat angles C4'-P-C4' energy: -29.937 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -46.320 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -478.005814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.005814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.188116 (E_RNA) where: Base-Base interactions energy: -330.848 where: short stacking energy: -147.254 Base-Backbone interact. energy: -0.192 local terms energy: -147.147245 where: bonds (distance) C4'-P energy: -22.048 bonds (distance) P-C4' energy: -30.320 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -18.890 tors. eta vs tors. theta energy: -45.672 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: 7 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -467.004038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.004038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.020557 (E_RNA) where: Base-Base interactions energy: -315.899 where: short stacking energy: -143.166 Base-Backbone interact. energy: -1.280 local terms energy: -149.841651 where: bonds (distance) C4'-P energy: -26.432 bonds (distance) P-C4' energy: -26.141 flat angles C4'-P-C4' energy: -31.388 flat angles P-C4'-P energy: -23.177 tors. eta vs tors. theta energy: -42.703 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: 491 Temperature: 1.100000 Total energy: -411.105925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.105925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.410327 (E_RNA) where: Base-Base interactions energy: -269.946 where: short stacking energy: -126.811 Base-Backbone interact. energy: -0.505 local terms energy: -140.959779 where: bonds (distance) C4'-P energy: -23.612 bonds (distance) P-C4' energy: -30.237 flat angles C4'-P-C4' energy: -29.477 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -34.939 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: 6, replica: 1 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -398.688088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.688088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.992996 (E_RNA) where: Base-Base interactions energy: -269.395 where: short stacking energy: -135.750 Base-Backbone interact. energy: -1.366 local terms energy: -128.232473 where: bonds (distance) C4'-P energy: -24.266 bonds (distance) P-C4' energy: -23.275 flat angles C4'-P-C4' energy: -26.171 flat angles P-C4'-P energy: -19.390 tors. eta vs tors. theta energy: -35.131 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -390.599322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.599322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.616265 (E_RNA) where: Base-Base interactions energy: -276.050 where: short stacking energy: -116.565 Base-Backbone interact. energy: -1.091 local terms energy: -113.475682 where: bonds (distance) C4'-P energy: -14.860 bonds (distance) P-C4' energy: -23.431 flat angles C4'-P-C4' energy: -25.687 flat angles P-C4'-P energy: -18.698 tors. eta vs tors. theta energy: -30.800 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: 491 Temperature: 1.250000 Total energy: -332.817133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.817133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.875543 (E_RNA) where: Base-Base interactions energy: -226.632 where: short stacking energy: -106.313 Base-Backbone interact. energy: -0.454 local terms energy: -105.790113 where: bonds (distance) C4'-P energy: -21.707 bonds (distance) P-C4' energy: -22.784 flat angles C4'-P-C4' energy: -23.011 flat angles P-C4'-P energy: -14.833 tors. eta vs tors. theta energy: -23.455 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: 5 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -329.448598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.448598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.499277 (E_RNA) where: Base-Base interactions energy: -214.239 where: short stacking energy: -100.391 Base-Backbone interact. energy: -0.463 local terms energy: -114.797465 where: bonds (distance) C4'-P energy: -27.463 bonds (distance) P-C4' energy: -18.152 flat angles C4'-P-C4' energy: -26.186 flat angles P-C4'-P energy: -17.461 tors. eta vs tors. theta energy: -25.536 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -309.538848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.538848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.623852 (E_RNA) where: Base-Base interactions energy: -214.796 where: short stacking energy: -100.718 Base-Backbone interact. energy: -0.395 local terms energy: -94.433054 where: bonds (distance) C4'-P energy: -17.652 bonds (distance) P-C4' energy: -11.903 flat angles C4'-P-C4' energy: -22.751 flat angles P-C4'-P energy: -17.817 tors. eta vs tors. theta energy: -24.311 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -493.170680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.170680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.335369 (E_RNA) where: Base-Base interactions energy: -339.599 where: short stacking energy: -153.354 Base-Backbone interact. energy: -0.002 local terms energy: -153.733982 where: bonds (distance) C4'-P energy: -27.637 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -19.922 tors. eta vs tors. theta energy: -46.092 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: 2, replica: 6 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -488.305059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.305059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.365047 (E_RNA) where: Base-Base interactions energy: -335.422 where: short stacking energy: -152.913 Base-Backbone interact. energy: -0.005 local terms energy: -152.938889 where: bonds (distance) C4'-P energy: -25.724 bonds (distance) P-C4' energy: -25.106 flat angles C4'-P-C4' energy: -31.607 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -48.004 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: 10 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -466.086124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.086124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.239539 (E_RNA) where: Base-Base interactions energy: -319.070 where: short stacking energy: -143.655 Base-Backbone interact. energy: -0.967 local terms energy: -146.202133 where: bonds (distance) C4'-P energy: -25.472 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -31.665 flat angles P-C4'-P energy: -23.466 tors. eta vs tors. theta energy: -40.778 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -461.203045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.203045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.408057 (E_RNA) where: Base-Base interactions energy: -318.594 where: short stacking energy: -154.303 Base-Backbone interact. energy: -0.461 local terms energy: -142.352859 where: bonds (distance) C4'-P energy: -25.495 bonds (distance) P-C4' energy: -19.560 flat angles C4'-P-C4' energy: -30.093 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -44.066 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -425.004821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.004821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.201472 (E_RNA) where: Base-Base interactions energy: -279.951 where: short stacking energy: -127.190 Base-Backbone interact. energy: -0.271 local terms energy: -144.978723 where: bonds (distance) C4'-P energy: -31.125 bonds (distance) P-C4' energy: -31.090 flat angles C4'-P-C4' energy: -29.406 flat angles P-C4'-P energy: -17.620 tors. eta vs tors. theta energy: -35.738 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -404.449206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.449206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.542600 (E_RNA) where: Base-Base interactions energy: -271.819 where: short stacking energy: -122.384 Base-Backbone interact. energy: -0.243 local terms energy: -132.480654 where: bonds (distance) C4'-P energy: -28.576 bonds (distance) P-C4' energy: -24.428 flat angles C4'-P-C4' energy: -23.519 flat angles P-C4'-P energy: -18.401 tors. eta vs tors. theta energy: -37.557 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -384.574588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.574588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.665596 (E_RNA) where: Base-Base interactions energy: -253.065 where: short stacking energy: -119.547 Base-Backbone interact. energy: -0.002 local terms energy: -131.598699 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -31.582 flat angles P-C4'-P energy: -18.153 tors. eta vs tors. theta energy: -32.015 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: 2 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -377.043819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.043819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.179749 (E_RNA) where: Base-Base interactions energy: -256.240 where: short stacking energy: -126.078 Base-Backbone interact. energy: -0.116 local terms energy: -120.824150 where: bonds (distance) C4'-P energy: -25.979 bonds (distance) P-C4' energy: -21.409 flat angles C4'-P-C4' energy: -29.984 flat angles P-C4'-P energy: -12.542 tors. eta vs tors. theta energy: -30.910 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -320.449039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.449039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.498288 (E_RNA) where: Base-Base interactions energy: -216.421 where: short stacking energy: -101.684 Base-Backbone interact. energy: -0.544 local terms energy: -103.533122 where: bonds (distance) C4'-P energy: -15.491 bonds (distance) P-C4' energy: -21.743 flat angles C4'-P-C4' energy: -21.167 flat angles P-C4'-P energy: -19.260 tors. eta vs tors. theta energy: -25.873 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -278.627309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.627309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.729636 (E_RNA) where: Base-Base interactions energy: -172.747 where: short stacking energy: -86.215 Base-Backbone interact. energy: -0.111 local terms energy: -105.871245 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -21.710 flat angles C4'-P-C4' energy: -28.553 flat angles P-C4'-P energy: -16.799 tors. eta vs tors. theta energy: -14.781 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -491.169571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.169571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.214801 (E_RNA) where: Base-Base interactions energy: -343.966 where: short stacking energy: -159.656 Base-Backbone interact. energy: -0.048 local terms energy: -147.200754 where: bonds (distance) C4'-P energy: -28.499 bonds (distance) P-C4' energy: -24.370 flat angles C4'-P-C4' energy: -34.121 flat angles P-C4'-P energy: -15.992 tors. eta vs tors. theta energy: -44.219 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: 6 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -477.429512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.429512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.529054 (E_RNA) where: Base-Base interactions energy: -325.272 where: short stacking energy: -146.755 Base-Backbone interact. energy: -0.010 local terms energy: -152.247416 where: bonds (distance) C4'-P energy: -28.638 bonds (distance) P-C4' energy: -30.281 flat angles C4'-P-C4' energy: -32.412 flat angles P-C4'-P energy: -15.413 tors. eta vs tors. theta energy: -45.503 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -482.388202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.388202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.406134 (E_RNA) where: Base-Base interactions energy: -323.683 where: short stacking energy: -149.730 Base-Backbone interact. energy: -0.579 local terms energy: -158.144130 where: bonds (distance) C4'-P energy: -31.654 bonds (distance) P-C4' energy: -30.021 flat angles C4'-P-C4' energy: -29.768 flat angles P-C4'-P energy: -21.092 tors. eta vs tors. theta energy: -45.610 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -423.247135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.247135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.261086 (E_RNA) where: Base-Base interactions energy: -282.002 where: short stacking energy: -118.567 Base-Backbone interact. energy: -0.214 local terms energy: -141.045360 where: bonds (distance) C4'-P energy: -29.049 bonds (distance) P-C4' energy: -28.780 flat angles C4'-P-C4' energy: -26.376 flat angles P-C4'-P energy: -18.478 tors. eta vs tors. theta energy: -38.363 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: 493 Temperature: 1.100000 Total energy: -454.235124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.235124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.253476 (E_RNA) where: Base-Base interactions energy: -313.598 where: short stacking energy: -140.393 Base-Backbone interact. energy: 0.391 local terms energy: -141.047287 where: bonds (distance) C4'-P energy: -21.398 bonds (distance) P-C4' energy: -26.946 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -23.391 tors. eta vs tors. theta energy: -38.480 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: 8 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -390.299696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.299696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.401334 (E_RNA) where: Base-Base interactions energy: -267.882 where: short stacking energy: -104.265 Base-Backbone interact. energy: -0.164 local terms energy: -122.354422 where: bonds (distance) C4'-P energy: -22.159 bonds (distance) P-C4' energy: -24.170 flat angles C4'-P-C4' energy: -31.283 flat angles P-C4'-P energy: -19.257 tors. eta vs tors. theta energy: -25.485 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: 4 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -397.416596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.416596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.431260 (E_RNA) where: Base-Base interactions energy: -262.485 where: short stacking energy: -128.766 Base-Backbone interact. energy: -0.047 local terms energy: -134.899611 where: bonds (distance) C4'-P energy: -22.877 bonds (distance) P-C4' energy: -23.370 flat angles C4'-P-C4' energy: -31.367 flat angles P-C4'-P energy: -21.999 tors. eta vs tors. theta energy: -35.286 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -365.074334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.074334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.154903 (E_RNA) where: Base-Base interactions energy: -240.520 where: short stacking energy: -108.073 Base-Backbone interact. energy: -0.867 local terms energy: -123.767965 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -22.479 flat angles C4'-P-C4' energy: -27.834 flat angles P-C4'-P energy: -21.281 tors. eta vs tors. theta energy: -29.666 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -293.851591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.851591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.958051 (E_RNA) where: Base-Base interactions energy: -191.817 where: short stacking energy: -84.164 Base-Backbone interact. energy: 0.526 local terms energy: -102.666302 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -26.324 flat angles C4'-P-C4' energy: -22.436 flat angles P-C4'-P energy: -13.187 tors. eta vs tors. theta energy: -17.822 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: 3 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -284.796078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.796078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.009779 (E_RNA) where: Base-Base interactions energy: -170.284 where: short stacking energy: -78.658 Base-Backbone interact. energy: 0.358 local terms energy: -115.083910 where: bonds (distance) C4'-P energy: -28.951 bonds (distance) P-C4' energy: -28.033 flat angles C4'-P-C4' energy: -27.536 flat angles P-C4'-P energy: -9.179 tors. eta vs tors. theta energy: -21.385 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -484.333319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.333319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.411365 (E_RNA) where: Base-Base interactions energy: -325.240 where: short stacking energy: -151.120 Base-Backbone interact. energy: -0.182 local terms energy: -158.989756 where: bonds (distance) C4'-P energy: -30.134 bonds (distance) P-C4' energy: -30.882 flat angles C4'-P-C4' energy: -32.260 flat angles P-C4'-P energy: -21.569 tors. eta vs tors. theta energy: -44.145 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: 6 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -482.669624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.669624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.730929 (E_RNA) where: Base-Base interactions energy: -327.610 where: short stacking energy: -149.821 Base-Backbone interact. energy: 0.094 local terms energy: -155.214682 where: bonds (distance) C4'-P energy: -30.960 bonds (distance) P-C4' energy: -28.319 flat angles C4'-P-C4' energy: -30.259 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -42.671 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -472.350878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.350878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.468362 (E_RNA) where: Base-Base interactions energy: -328.933 where: short stacking energy: -149.550 Base-Backbone interact. energy: -0.618 local terms energy: -142.917950 where: bonds (distance) C4'-P energy: -23.525 bonds (distance) P-C4' energy: -28.314 flat angles C4'-P-C4' energy: -26.515 flat angles P-C4'-P energy: -19.354 tors. eta vs tors. theta energy: -45.210 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: 1 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -429.430144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.430144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.438321 (E_RNA) where: Base-Base interactions energy: -296.816 where: short stacking energy: -133.898 Base-Backbone interact. energy: -0.039 local terms energy: -132.583410 where: bonds (distance) C4'-P energy: -24.167 bonds (distance) P-C4' energy: -28.155 flat angles C4'-P-C4' energy: -28.786 flat angles P-C4'-P energy: -12.586 tors. eta vs tors. theta energy: -38.890 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -455.670027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.670027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.903868 (E_RNA) where: Base-Base interactions energy: -316.640 where: short stacking energy: -151.126 Base-Backbone interact. energy: -0.352 local terms energy: -138.912398 where: bonds (distance) C4'-P energy: -19.534 bonds (distance) P-C4' energy: -26.998 flat angles C4'-P-C4' energy: -28.537 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -42.518 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: 8 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -367.731928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.731928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.805271 (E_RNA) where: Base-Base interactions energy: -243.547 where: short stacking energy: -118.433 Base-Backbone interact. energy: -1.092 local terms energy: -123.165958 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -28.386 flat angles C4'-P-C4' energy: -26.981 flat angles P-C4'-P energy: -17.188 tors. eta vs tors. theta energy: -25.412 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -405.736099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.736099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.779383 (E_RNA) where: Base-Base interactions energy: -281.930 where: short stacking energy: -124.709 Base-Backbone interact. energy: -0.044 local terms energy: -123.806253 where: bonds (distance) C4'-P energy: -17.503 bonds (distance) P-C4' energy: -22.548 flat angles C4'-P-C4' energy: -29.011 flat angles P-C4'-P energy: -16.381 tors. eta vs tors. theta energy: -38.364 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: 494 Temperature: 1.250000 Total energy: -340.426702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.426702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.466231 (E_RNA) where: Base-Base interactions energy: -221.678 where: short stacking energy: -108.291 Base-Backbone interact. energy: -0.083 local terms energy: -118.704533 where: bonds (distance) C4'-P energy: -22.225 bonds (distance) P-C4' energy: -27.614 flat angles C4'-P-C4' energy: -23.001 flat angles P-C4'-P energy: -24.084 tors. eta vs tors. theta energy: -21.782 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: 3 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -277.920365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.920365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.178933 (E_RNA) where: Base-Base interactions energy: -176.595 where: short stacking energy: -73.281 Base-Backbone interact. energy: -0.357 local terms energy: -101.227227 where: bonds (distance) C4'-P energy: -21.268 bonds (distance) P-C4' energy: -17.783 flat angles C4'-P-C4' energy: -22.686 flat angles P-C4'-P energy: -20.508 tors. eta vs tors. theta energy: -18.981 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -275.212255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.212255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.359181 (E_RNA) where: Base-Base interactions energy: -176.606 where: short stacking energy: -72.781 Base-Backbone interact. energy: -0.637 local terms energy: -98.115583 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -21.495 flat angles P-C4'-P energy: -14.803 tors. eta vs tors. theta energy: -9.261 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: 495 Temperature: 0.900000 Total energy: -486.833282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.833282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.836738 (E_RNA) where: Base-Base interactions energy: -339.178 where: short stacking energy: -159.455 Base-Backbone interact. energy: -0.053 local terms energy: -147.605562 where: bonds (distance) C4'-P energy: -20.221 bonds (distance) P-C4' energy: -26.824 flat angles C4'-P-C4' energy: -32.216 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -46.275 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: 495 Temperature: 0.950000 Total energy: -484.661262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.661262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.712199 (E_RNA) where: Base-Base interactions energy: -328.221 where: short stacking energy: -150.761 Base-Backbone interact. energy: -0.309 local terms energy: -156.182643 where: bonds (distance) C4'-P energy: -28.450 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -33.545 flat angles P-C4'-P energy: -22.230 tors. eta vs tors. theta energy: -43.496 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: 10 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -470.549022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.549022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.566165 (E_RNA) where: Base-Base interactions energy: -326.791 where: short stacking energy: -147.425 Base-Backbone interact. energy: -1.143 local terms energy: -142.632295 where: bonds (distance) C4'-P energy: -23.112 bonds (distance) P-C4' energy: -24.794 flat angles C4'-P-C4' energy: -31.744 flat angles P-C4'-P energy: -21.653 tors. eta vs tors. theta energy: -41.330 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -455.069541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.069541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.181940 (E_RNA) where: Base-Base interactions energy: -316.015 where: short stacking energy: -143.086 Base-Backbone interact. energy: -0.092 local terms energy: -139.075719 where: bonds (distance) C4'-P energy: -23.803 bonds (distance) P-C4' energy: -26.595 flat angles C4'-P-C4' energy: -27.460 flat angles P-C4'-P energy: -20.254 tors. eta vs tors. theta energy: -40.963 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: 1 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -423.556047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.556047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.670386 (E_RNA) where: Base-Base interactions energy: -287.408 where: short stacking energy: -132.450 Base-Backbone interact. energy: -0.119 local terms energy: -136.144160 where: bonds (distance) C4'-P energy: -26.833 bonds (distance) P-C4' energy: -27.229 flat angles C4'-P-C4' energy: -28.206 flat angles P-C4'-P energy: -18.681 tors. eta vs tors. theta energy: -35.194 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: 4 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -421.347415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.347415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.386712 (E_RNA) where: Base-Base interactions energy: -285.617 where: short stacking energy: -128.363 Base-Backbone interact. energy: -0.262 local terms energy: -135.506926 where: bonds (distance) C4'-P energy: -24.025 bonds (distance) P-C4' energy: -23.981 flat angles C4'-P-C4' energy: -32.671 flat angles P-C4'-P energy: -19.933 tors. eta vs tors. theta energy: -34.897 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -370.843922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.843922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.943712 (E_RNA) where: Base-Base interactions energy: -242.020 where: short stacking energy: -111.768 Base-Backbone interact. energy: -0.776 local terms energy: -128.147528 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -29.207 flat angles C4'-P-C4' energy: -27.254 flat angles P-C4'-P energy: -18.023 tors. eta vs tors. theta energy: -30.999 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: 2 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -337.332570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.332570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.645543 (E_RNA) where: Base-Base interactions energy: -215.868 where: short stacking energy: -101.032 Base-Backbone interact. energy: -0.357 local terms energy: -121.420758 where: bonds (distance) C4'-P energy: -21.273 bonds (distance) P-C4' energy: -23.452 flat angles C4'-P-C4' energy: -26.212 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -28.331 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: 9, replica: 3 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -267.681081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.681081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.820567 (E_RNA) where: Base-Base interactions energy: -164.852 where: short stacking energy: -64.066 Base-Backbone interact. energy: 0.055 local terms energy: -103.023079 where: bonds (distance) C4'-P energy: -23.839 bonds (distance) P-C4' energy: -34.170 flat angles C4'-P-C4' energy: -28.889 flat angles P-C4'-P energy: -8.181 tors. eta vs tors. theta energy: -7.943 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: 5 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -281.258981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.258981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.451905 (E_RNA) where: Base-Base interactions energy: -180.127 where: short stacking energy: -84.597 Base-Backbone interact. energy: -0.752 local terms energy: -100.573390 where: bonds (distance) C4'-P energy: -23.066 bonds (distance) P-C4' energy: -17.143 flat angles C4'-P-C4' energy: -30.396 flat angles P-C4'-P energy: -17.812 tors. eta vs tors. theta energy: -12.157 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: 9 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -484.345352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.345352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.445413 (E_RNA) where: Base-Base interactions energy: -329.035 where: short stacking energy: -146.915 Base-Backbone interact. energy: -0.105 local terms energy: -155.304951 where: bonds (distance) C4'-P energy: -32.243 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -23.242 tors. eta vs tors. theta energy: -42.240 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: 6 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -483.323902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.323902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.350176 (E_RNA) where: Base-Base interactions energy: -333.342 where: short stacking energy: -154.582 Base-Backbone interact. energy: -0.018 local terms energy: -149.990322 where: bonds (distance) C4'-P energy: -25.389 bonds (distance) P-C4' energy: -25.062 flat angles C4'-P-C4' energy: -31.348 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -45.907 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: 7 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -466.057840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.057840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.128827 (E_RNA) where: Base-Base interactions energy: -319.197 where: short stacking energy: -143.295 Base-Backbone interact. energy: -0.617 local terms energy: -146.314358 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -28.065 flat angles P-C4'-P energy: -24.096 tors. eta vs tors. theta energy: -43.210 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -474.967354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.967354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.995818 (E_RNA) where: Base-Base interactions energy: -325.013 where: short stacking energy: -147.761 Base-Backbone interact. energy: -1.144 local terms energy: -148.838779 where: bonds (distance) C4'-P energy: -24.978 bonds (distance) P-C4' energy: -27.953 flat angles C4'-P-C4' energy: -31.368 flat angles P-C4'-P energy: -21.356 tors. eta vs tors. theta energy: -43.184 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -411.123833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.123833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.269801 (E_RNA) where: Base-Base interactions energy: -284.829 where: short stacking energy: -124.048 Base-Backbone interact. energy: -0.334 local terms energy: -126.106766 where: bonds (distance) C4'-P energy: -26.577 bonds (distance) P-C4' energy: -27.822 flat angles C4'-P-C4' energy: -23.377 flat angles P-C4'-P energy: -10.439 tors. eta vs tors. theta energy: -37.891 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: 4 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -417.337010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.337010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.390865 (E_RNA) where: Base-Base interactions energy: -281.841 where: short stacking energy: -125.452 Base-Backbone interact. energy: -0.032 local terms energy: -135.517615 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -24.932 flat angles C4'-P-C4' energy: -27.598 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -36.157 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -333.704245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.704245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.914082 (E_RNA) where: Base-Base interactions energy: -220.312 where: short stacking energy: -100.254 Base-Backbone interact. energy: -0.273 local terms energy: -113.328328 where: bonds (distance) C4'-P energy: -23.388 bonds (distance) P-C4' energy: -26.963 flat angles C4'-P-C4' energy: -24.486 flat angles P-C4'-P energy: -14.743 tors. eta vs tors. theta energy: -23.749 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: 8 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -334.507523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.507523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.589640 (E_RNA) where: Base-Base interactions energy: -222.483 where: short stacking energy: -85.713 Base-Backbone interact. energy: -0.217 local terms energy: -111.889529 where: bonds (distance) C4'-P energy: -17.544 bonds (distance) P-C4' energy: -26.132 flat angles C4'-P-C4' energy: -26.586 flat angles P-C4'-P energy: -18.167 tors. eta vs tors. theta energy: -23.461 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: 5 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -304.584210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.584210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.661416 (E_RNA) where: Base-Base interactions energy: -199.400 where: short stacking energy: -88.033 Base-Backbone interact. energy: 0.077 local terms energy: -105.338177 where: bonds (distance) C4'-P energy: -24.741 bonds (distance) P-C4' energy: -23.102 flat angles C4'-P-C4' energy: -17.076 flat angles P-C4'-P energy: -20.477 tors. eta vs tors. theta energy: -19.943 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -274.163058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.163058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.946750 (E_RNA) where: Base-Base interactions energy: -174.229 where: short stacking energy: -85.633 Base-Backbone interact. energy: -0.220 local terms energy: -100.497856 where: bonds (distance) C4'-P energy: -18.847 bonds (distance) P-C4' energy: -28.170 flat angles C4'-P-C4' energy: -18.631 flat angles P-C4'-P energy: -11.905 tors. eta vs tors. theta energy: -22.945 Dist. restrs. and SS energy: 0.784 (S_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: -485.682341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.682341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.829301 (E_RNA) where: Base-Base interactions energy: -335.483 where: short stacking energy: -150.127 Base-Backbone interact. energy: -0.542 local terms energy: -149.804334 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -27.450 flat angles C4'-P-C4' energy: -33.593 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -45.065 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -484.402015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.402015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.596512 (E_RNA) where: Base-Base interactions energy: -336.066 where: short stacking energy: -154.403 Base-Backbone interact. energy: -0.005 local terms energy: -148.525390 where: bonds (distance) C4'-P energy: -27.227 bonds (distance) P-C4' energy: -25.710 flat angles C4'-P-C4' energy: -29.763 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: -43.320 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: 3, replica: 7 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -467.304216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.304216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.558148 (E_RNA) where: Base-Base interactions energy: -326.142 where: short stacking energy: -153.026 Base-Backbone interact. energy: -0.056 local terms energy: -141.360231 where: bonds (distance) C4'-P energy: -27.029 bonds (distance) P-C4' energy: -21.547 flat angles C4'-P-C4' energy: -28.012 flat angles P-C4'-P energy: -19.698 tors. eta vs tors. theta energy: -45.073 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -465.223929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.223929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.506613 (E_RNA) where: Base-Base interactions energy: -316.532 where: short stacking energy: -147.694 Base-Backbone interact. energy: -0.363 local terms energy: -148.612281 where: bonds (distance) C4'-P energy: -27.873 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -30.025 flat angles P-C4'-P energy: -22.400 tors. eta vs tors. theta energy: -41.814 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: 5, replica: 1 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -411.291695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.291695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.462855 (E_RNA) where: Base-Base interactions energy: -287.786 where: short stacking energy: -133.358 Base-Backbone interact. energy: -0.372 local terms energy: -123.304928 where: bonds (distance) C4'-P energy: -20.798 bonds (distance) P-C4' energy: -18.974 flat angles C4'-P-C4' energy: -25.764 flat angles P-C4'-P energy: -20.179 tors. eta vs tors. theta energy: -37.590 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -399.091333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.091333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.296506 (E_RNA) where: Base-Base interactions energy: -279.967 where: short stacking energy: -133.991 Base-Backbone interact. energy: -0.062 local terms energy: -119.267709 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -18.876 flat angles C4'-P-C4' energy: -25.566 flat angles P-C4'-P energy: -19.505 tors. eta vs tors. theta energy: -34.689 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -333.044455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.044455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.178856 (E_RNA) where: Base-Base interactions energy: -219.375 where: short stacking energy: -101.508 Base-Backbone interact. energy: -0.508 local terms energy: -113.296289 where: bonds (distance) C4'-P energy: -21.381 bonds (distance) P-C4' energy: -26.296 flat angles C4'-P-C4' energy: -26.053 flat angles P-C4'-P energy: -17.603 tors. eta vs tors. theta energy: -21.963 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -342.003461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.003461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.199209 (E_RNA) where: Base-Base interactions energy: -227.888 where: short stacking energy: -104.383 Base-Backbone interact. energy: -1.437 local terms energy: -112.874980 where: bonds (distance) C4'-P energy: -24.544 bonds (distance) P-C4' energy: -24.847 flat angles C4'-P-C4' energy: -23.981 flat angles P-C4'-P energy: -14.666 tors. eta vs tors. theta energy: -24.837 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -284.571297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.571297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.722313 (E_RNA) where: Base-Base interactions energy: -178.243 where: short stacking energy: -83.813 Base-Backbone interact. energy: -0.948 local terms energy: -105.530985 where: bonds (distance) C4'-P energy: -19.258 bonds (distance) P-C4' energy: -26.293 flat angles C4'-P-C4' energy: -24.444 flat angles P-C4'-P energy: -18.388 tors. eta vs tors. theta energy: -17.148 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -269.275932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.275932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.415585 (E_RNA) where: Base-Base interactions energy: -184.415 where: short stacking energy: -76.618 Base-Backbone interact. energy: 1.293 local terms energy: -86.293809 where: bonds (distance) C4'-P energy: -16.899 bonds (distance) P-C4' energy: -21.044 flat angles C4'-P-C4' energy: -18.102 flat angles P-C4'-P energy: -18.077 tors. eta vs tors. theta energy: -12.172 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: 9 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -491.138000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.138000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.176948 (E_RNA) where: Base-Base interactions energy: -338.054 where: short stacking energy: -148.917 Base-Backbone interact. energy: 0.453 local terms energy: -153.575859 where: bonds (distance) C4'-P energy: -25.938 bonds (distance) P-C4' energy: -28.626 flat angles C4'-P-C4' energy: -31.707 flat angles P-C4'-P energy: -24.830 tors. eta vs tors. theta energy: -42.475 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: 6 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -483.879818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.879818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.897039 (E_RNA) where: Base-Base interactions energy: -327.548 where: short stacking energy: -153.792 Base-Backbone interact. energy: -0.066 local terms energy: -156.282960 where: bonds (distance) C4'-P energy: -25.682 bonds (distance) P-C4' energy: -28.453 flat angles C4'-P-C4' energy: -31.867 flat angles P-C4'-P energy: -23.969 tors. eta vs tors. theta energy: -46.311 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -476.591579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.591579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.695898 (E_RNA) where: Base-Base interactions energy: -329.689 where: short stacking energy: -153.684 Base-Backbone interact. energy: -0.061 local terms energy: -146.946291 where: bonds (distance) C4'-P energy: -27.587 bonds (distance) P-C4' energy: -20.329 flat angles C4'-P-C4' energy: -28.539 flat angles P-C4'-P energy: -25.717 tors. eta vs tors. theta energy: -44.775 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -457.104405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.104405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.132198 (E_RNA) where: Base-Base interactions energy: -322.265 where: short stacking energy: -143.106 Base-Backbone interact. energy: -0.039 local terms energy: -134.827832 where: bonds (distance) C4'-P energy: -26.238 bonds (distance) P-C4' energy: -28.270 flat angles C4'-P-C4' energy: -27.085 flat angles P-C4'-P energy: -15.499 tors. eta vs tors. theta energy: -37.735 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: 498 Temperature: 1.100000 Total energy: -446.070896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.070896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.103546 (E_RNA) where: Base-Base interactions energy: -299.822 where: short stacking energy: -132.650 Base-Backbone interact. energy: -0.344 local terms energy: -145.938309 where: bonds (distance) C4'-P energy: -25.944 bonds (distance) P-C4' energy: -25.347 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -22.845 tors. eta vs tors. theta energy: -41.170 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: 1 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -409.104768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.104768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.130302 (E_RNA) where: Base-Base interactions energy: -282.622 where: short stacking energy: -127.992 Base-Backbone interact. energy: -0.305 local terms energy: -126.203168 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -23.414 flat angles C4'-P-C4' energy: -23.629 flat angles P-C4'-P energy: -18.720 tors. eta vs tors. theta energy: -35.153 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: 8 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -367.412484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.412484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.426812 (E_RNA) where: Base-Base interactions energy: -238.673 where: short stacking energy: -111.297 Base-Backbone interact. energy: -0.143 local terms energy: -128.611664 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -26.969 flat angles C4'-P-C4' energy: -29.779 flat angles P-C4'-P energy: -19.313 tors. eta vs tors. theta energy: -27.654 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: 2 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -336.047878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.047878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.074032 (E_RNA) where: Base-Base interactions energy: -226.623 where: short stacking energy: -104.371 Base-Backbone interact. energy: -0.765 local terms energy: -108.686129 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -24.131 flat angles C4'-P-C4' energy: -19.897 flat angles P-C4'-P energy: -19.103 tors. eta vs tors. theta energy: -21.805 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -292.721165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.721165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.826904 (E_RNA) where: Base-Base interactions energy: -192.396 where: short stacking energy: -94.935 Base-Backbone interact. energy: -0.380 local terms energy: -100.050614 where: bonds (distance) C4'-P energy: -28.166 bonds (distance) P-C4' energy: -22.410 flat angles C4'-P-C4' energy: -17.420 flat angles P-C4'-P energy: -18.481 tors. eta vs tors. theta energy: -13.574 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: 5 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -269.314701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.314701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.314701 (E_RNA) where: Base-Base interactions energy: -179.090 where: short stacking energy: -75.425 Base-Backbone interact. energy: -0.398 local terms energy: -89.826527 where: bonds (distance) C4'-P energy: -19.320 bonds (distance) P-C4' energy: -20.824 flat angles C4'-P-C4' energy: -20.387 flat angles P-C4'-P energy: -15.298 tors. eta vs tors. theta energy: -13.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -494.780819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.780819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.789757 (E_RNA) where: Base-Base interactions energy: -340.883 where: short stacking energy: -153.639 Base-Backbone interact. energy: -0.007 local terms energy: -153.899176 where: bonds (distance) C4'-P energy: -26.477 bonds (distance) P-C4' energy: -23.691 flat angles C4'-P-C4' energy: -34.530 flat angles P-C4'-P energy: -22.622 tors. eta vs tors. theta energy: -46.580 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: 7 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -476.187427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.187427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.187427 (E_RNA) where: Base-Base interactions energy: -331.041 where: short stacking energy: -149.304 Base-Backbone interact. energy: -0.030 local terms energy: -145.115556 where: bonds (distance) C4'-P energy: -29.595 bonds (distance) P-C4' energy: -23.342 flat angles C4'-P-C4' energy: -29.696 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: -42.933 Dist. restrs. and SS energy: 0.000 (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: 499 Temperature: 1.000000 Total energy: -479.750103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.750103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.781666 (E_RNA) where: Base-Base interactions energy: -328.526 where: short stacking energy: -149.831 Base-Backbone interact. energy: -0.283 local terms energy: -150.972766 where: bonds (distance) C4'-P energy: -27.641 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -31.396 flat angles P-C4'-P energy: -18.617 tors. eta vs tors. theta energy: -47.238 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: 4 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -459.453303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.453303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.510924 (E_RNA) where: Base-Base interactions energy: -324.405 where: short stacking energy: -149.625 Base-Backbone interact. energy: -0.083 local terms energy: -135.023224 where: bonds (distance) C4'-P energy: -21.294 bonds (distance) P-C4' energy: -26.519 flat angles C4'-P-C4' energy: -27.212 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: -42.172 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -451.591445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.591445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.824916 (E_RNA) where: Base-Base interactions energy: -303.157 where: short stacking energy: -146.777 Base-Backbone interact. energy: -0.468 local terms energy: -148.200151 where: bonds (distance) C4'-P energy: -22.693 bonds (distance) P-C4' energy: -31.697 flat angles C4'-P-C4' energy: -31.039 flat angles P-C4'-P energy: -18.700 tors. eta vs tors. theta energy: -44.071 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: 1 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -412.133103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.133103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.135500 (E_RNA) where: Base-Base interactions energy: -275.467 where: short stacking energy: -131.026 Base-Backbone interact. energy: -0.289 local terms energy: -136.379509 where: bonds (distance) C4'-P energy: -28.018 bonds (distance) P-C4' energy: -25.485 flat angles C4'-P-C4' energy: -27.135 flat angles P-C4'-P energy: -21.216 tors. eta vs tors. theta energy: -34.525 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: 499 Temperature: 1.200000 Total energy: -341.071906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.071906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.187418 (E_RNA) where: Base-Base interactions energy: -230.690 where: short stacking energy: -113.599 Base-Backbone interact. energy: -0.573 local terms energy: -109.924030 where: bonds (distance) C4'-P energy: -16.999 bonds (distance) P-C4' energy: -22.514 flat angles C4'-P-C4' energy: -26.460 flat angles P-C4'-P energy: -19.660 tors. eta vs tors. theta energy: -24.291 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -325.206351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.206351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.224339 (E_RNA) where: Base-Base interactions energy: -207.065 where: short stacking energy: -98.183 Base-Backbone interact. energy: -0.126 local terms energy: -118.032755 where: bonds (distance) C4'-P energy: -21.939 bonds (distance) P-C4' energy: -28.607 flat angles C4'-P-C4' energy: -24.481 flat angles P-C4'-P energy: -18.786 tors. eta vs tors. theta energy: -24.220 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: 499 Temperature: 1.300000 Total energy: -323.115291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.115291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.187212 (E_RNA) where: Base-Base interactions energy: -215.844 where: short stacking energy: -99.457 Base-Backbone interact. energy: -0.124 local terms energy: -107.219495 where: bonds (distance) C4'-P energy: -22.726 bonds (distance) P-C4' energy: -30.859 flat angles C4'-P-C4' energy: -17.231 flat angles P-C4'-P energy: -12.822 tors. eta vs tors. theta energy: -23.582 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -276.757203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.757203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.857731 (E_RNA) where: Base-Base interactions energy: -181.963 where: short stacking energy: -78.032 Base-Backbone interact. energy: -0.095 local terms energy: -94.799865 where: bonds (distance) C4'-P energy: -25.091 bonds (distance) P-C4' energy: -13.474 flat angles C4'-P-C4' energy: -24.863 flat angles P-C4'-P energy: -19.399 tors. eta vs tors. theta energy: -11.973 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: 7 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -480.233029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.233029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.344059 (E_RNA) where: Base-Base interactions energy: -341.727 where: short stacking energy: -151.098 Base-Backbone interact. energy: -0.033 local terms energy: -138.583728 where: bonds (distance) C4'-P energy: -25.033 bonds (distance) P-C4' energy: -23.310 flat angles C4'-P-C4' energy: -28.407 flat angles P-C4'-P energy: -19.629 tors. eta vs tors. theta energy: -42.204 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: 500 Temperature: 0.950000 Total energy: -473.152596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.152596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.447284 (E_RNA) where: Base-Base interactions energy: -324.638 where: short stacking energy: -146.532 Base-Backbone interact. energy: -0.494 local terms energy: -148.315241 where: bonds (distance) C4'-P energy: -30.970 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -28.618 flat angles P-C4'-P energy: -18.559 tors. eta vs tors. theta energy: -43.453 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -473.866367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.866367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.053869 (E_RNA) where: Base-Base interactions energy: -317.463 where: short stacking energy: -145.310 Base-Backbone interact. energy: -0.004 local terms energy: -156.586805 where: bonds (distance) C4'-P energy: -26.449 bonds (distance) P-C4' energy: -31.172 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -43.329 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: 4 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -453.955372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.955372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.051804 (E_RNA) where: Base-Base interactions energy: -314.572 where: short stacking energy: -141.454 Base-Backbone interact. energy: -0.006 local terms energy: -139.473895 where: bonds (distance) C4'-P energy: -20.662 bonds (distance) P-C4' energy: -27.874 flat angles C4'-P-C4' energy: -30.918 flat angles P-C4'-P energy: -19.241 tors. eta vs tors. theta energy: -40.778 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -464.852801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.852801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.125943 (E_RNA) where: Base-Base interactions energy: -325.411 where: short stacking energy: -144.471 Base-Backbone interact. energy: -0.208 local terms energy: -139.507799 where: bonds (distance) C4'-P energy: -21.008 bonds (distance) P-C4' energy: -29.050 flat angles C4'-P-C4' energy: -29.112 flat angles P-C4'-P energy: -18.321 tors. eta vs tors. theta energy: -42.017 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -436.700530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.700530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.770694 (E_RNA) where: Base-Base interactions energy: -292.753 where: short stacking energy: -137.619 Base-Backbone interact. energy: -0.318 local terms energy: -143.699508 where: bonds (distance) C4'-P energy: -22.267 bonds (distance) P-C4' energy: -27.120 flat angles C4'-P-C4' energy: -29.034 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -42.274 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: 500 Temperature: 1.200000 Total energy: -342.320922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.320922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.432543 (E_RNA) where: Base-Base interactions energy: -227.000 where: short stacking energy: -105.110 Base-Backbone interact. energy: -0.182 local terms energy: -115.250725 where: bonds (distance) C4'-P energy: -18.937 bonds (distance) P-C4' energy: -24.907 flat angles C4'-P-C4' energy: -25.784 flat angles P-C4'-P energy: -21.207 tors. eta vs tors. theta energy: -24.415 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -321.793022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.793022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.016971 (E_RNA) where: Base-Base interactions energy: -213.810 where: short stacking energy: -91.676 Base-Backbone interact. energy: 1.690 local terms energy: -109.897743 where: bonds (distance) C4'-P energy: -19.837 bonds (distance) P-C4' energy: -24.525 flat angles C4'-P-C4' energy: -22.712 flat angles P-C4'-P energy: -16.176 tors. eta vs tors. theta energy: -26.649 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: 5 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -311.380038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.380038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.469274 (E_RNA) where: Base-Base interactions energy: -198.481 where: short stacking energy: -88.453 Base-Backbone interact. energy: -0.780 local terms energy: -112.207709 where: bonds (distance) C4'-P energy: -21.409 bonds (distance) P-C4' energy: -29.863 flat angles C4'-P-C4' energy: -28.419 flat angles P-C4'-P energy: -18.087 tors. eta vs tors. theta energy: -14.430 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: 500 Temperature: 1.350000 Total energy: -350.082047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.082047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.125060 (E_RNA) where: Base-Base interactions energy: -240.013 where: short stacking energy: -109.350 Base-Backbone interact. energy: -0.569 local terms energy: -109.542645 where: bonds (distance) C4'-P energy: -20.695 bonds (distance) P-C4' energy: -19.966 flat angles C4'-P-C4' energy: -21.019 flat angles P-C4'-P energy: -18.271 tors. eta vs tors. theta energy: -29.591 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: 501 Temperature: 0.900000 Total energy: -493.807375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.807375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.823474 (E_RNA) where: Base-Base interactions energy: -333.106 where: short stacking energy: -155.930 Base-Backbone interact. energy: -0.355 local terms energy: -160.362167 where: bonds (distance) C4'-P energy: -29.636 bonds (distance) P-C4' energy: -32.747 flat angles C4'-P-C4' energy: -33.572 flat angles P-C4'-P energy: -20.265 tors. eta vs tors. theta energy: -44.143 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: 9 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -479.207658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.207658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.547978 (E_RNA) where: Base-Base interactions energy: -330.213 where: short stacking energy: -159.270 Base-Backbone interact. energy: -0.001 local terms energy: -149.333842 where: bonds (distance) C4'-P energy: -22.683 bonds (distance) P-C4' energy: -27.352 flat angles C4'-P-C4' energy: -27.925 flat angles P-C4'-P energy: -24.068 tors. eta vs tors. theta energy: -47.305 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: 3, replica: 6 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -470.220637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.220637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.309659 (E_RNA) where: Base-Base interactions energy: -321.160 where: short stacking energy: -148.390 Base-Backbone interact. energy: -0.376 local terms energy: -148.773237 where: bonds (distance) C4'-P energy: -24.234 bonds (distance) P-C4' energy: -25.456 flat angles C4'-P-C4' energy: -32.657 flat angles P-C4'-P energy: -20.846 tors. eta vs tors. theta energy: -45.581 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: 501 Temperature: 1.050000 Total energy: -464.117480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.117480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.208180 (E_RNA) where: Base-Base interactions energy: -321.524 where: short stacking energy: -145.141 Base-Backbone interact. energy: -0.005 local terms energy: -142.679270 where: bonds (distance) C4'-P energy: -26.589 bonds (distance) P-C4' energy: -28.398 flat angles C4'-P-C4' energy: -26.882 flat angles P-C4'-P energy: -18.803 tors. eta vs tors. theta energy: -42.008 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: 501 Temperature: 1.100000 Total energy: -448.802930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.802930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.876077 (E_RNA) where: Base-Base interactions energy: -315.810 where: short stacking energy: -146.777 Base-Backbone interact. energy: -0.012 local terms energy: -133.054459 where: bonds (distance) C4'-P energy: -20.608 bonds (distance) P-C4' energy: -27.682 flat angles C4'-P-C4' energy: -27.012 flat angles P-C4'-P energy: -17.315 tors. eta vs tors. theta energy: -40.437 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: 1 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -429.856779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.856779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.875496 (E_RNA) where: Base-Base interactions energy: -282.722 where: short stacking energy: -133.222 Base-Backbone interact. energy: -0.141 local terms energy: -147.012501 where: bonds (distance) C4'-P energy: -22.863 bonds (distance) P-C4' energy: -28.015 flat angles C4'-P-C4' energy: -28.887 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -44.778 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: 501 Temperature: 1.200000 Total energy: -349.429654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.429654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.617873 (E_RNA) where: Base-Base interactions energy: -236.385 where: short stacking energy: -109.322 Base-Backbone interact. energy: -0.441 local terms energy: -112.791663 where: bonds (distance) C4'-P energy: -26.034 bonds (distance) P-C4' energy: -14.451 flat angles C4'-P-C4' energy: -27.826 flat angles P-C4'-P energy: -19.464 tors. eta vs tors. theta energy: -25.017 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -346.595250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.595250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.768215 (E_RNA) where: Base-Base interactions energy: -225.466 where: short stacking energy: -100.444 Base-Backbone interact. energy: -0.656 local terms energy: -120.646313 where: bonds (distance) C4'-P energy: -20.438 bonds (distance) P-C4' energy: -23.482 flat angles C4'-P-C4' energy: -26.831 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: -28.857 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -279.934079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.934079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.934079 (E_RNA) where: Base-Base interactions energy: -187.106 where: short stacking energy: -79.689 Base-Backbone interact. energy: -0.120 local terms energy: -92.708234 where: bonds (distance) C4'-P energy: -29.225 bonds (distance) P-C4' energy: -29.024 flat angles C4'-P-C4' energy: -22.754 flat angles P-C4'-P energy: -5.263 tors. eta vs tors. theta energy: -6.441 Dist. restrs. and SS energy: 0.000 (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: 501 Temperature: 1.350000 Total energy: -326.028089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.028089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.387719 (E_RNA) where: Base-Base interactions energy: -216.014 where: short stacking energy: -99.255 Base-Backbone interact. energy: -0.278 local terms energy: -110.095464 where: bonds (distance) C4'-P energy: -24.403 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -21.154 flat angles P-C4'-P energy: -12.432 tors. eta vs tors. theta energy: -26.172 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) replica 9 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 28078056 moves confirmed later: 33010198 all moves confirmed: 61088254 percent of confirmed moves: 7.636032 current total energy: -455.858552 recalc. total energy: -455.858552 replica 7 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 28154793 moves confirmed later: 33134180 all moves confirmed: 61288973 percent of confirmed moves: 7.661122 current total energy: -475.494364 recalc. total energy: -475.494364 replica 6 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 21246930 moves confirmed later: 23773457 all moves confirmed: 45020387 percent of confirmed moves: 5.627548 current total energy: -424.099583 recalc. total energy: -424.099583 replica 10 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 24444087 moves confirmed later: 28048032 all moves confirmed: 52492119 percent of confirmed moves: 6.561515 current total energy: -385.079945 recalc. total energy: -385.079945 replica 1 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 27664300 moves confirmed later: 32439838 all moves confirmed: 60104138 percent of confirmed moves: 7.513017 current total energy: -360.600403 recalc. total energy: -360.600403 replica 4 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 23234304 moves confirmed later: 26457798 all moves confirmed: 49692102 percent of confirmed moves: 6.211513 current total energy: -378.257298 recalc. total energy: -378.257298 replica 8 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 22785769 moves confirmed later: 25826579 all moves confirmed: 48612348 percent of confirmed moves: 6.076543 current total energy: -294.476269 recalc. total energy: -294.476269 replica 3 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 22063041 moves confirmed later: 24829023 all moves confirmed: 46892064 percent of confirmed moves: 5.861508 current total energy: -262.230547 recalc. total energy: -262.230547 replica 2 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 21082949 moves confirmed later: 23557470 all moves confirmed: 44640419 percent of confirmed moves: 5.580052 current total energy: -277.619890 recalc. total energy: -277.619890 replica 5 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 25974515 moves confirmed later: 30164937 all moves confirmed: 56139452 percent of confirmed moves: 7.017431 current total energy: -192.796266 recalc. total energy: -192.796266 out arg RESULTS//1/AFB1_aptamer-1ac9faaf_01 Time of doing 8000000 iterations: 3251.163 seconds